Compounds > phenylacetaldehyde
Page last updated: 2024-11-04

phenylacetaldehyde

Description Research Excerpts Clinical Trials Roles Classes Pathways Study Profile Bioassays Related Drugs Related Conditions Protein Interactions Research Growth Market Indicators

Cross-References

ID SourceID
PubMed CID998
CHEMBL ID1233464
CHEBI ID16424
SCHEMBL ID18972
MeSH IDM0060768

Synonyms (83)

Synonym
CHEMBL1233464
alpha-toluic aldehyde
1-oxo-2-phenylethane
benzacetaldehyde
CHEBI:16424 ,
alpha-phenylacetaldehyde
phenacetaldehyde
ai3-02175
oxophenylethane
fema no. 2974
nsc 406309
einecs 204-574-5
phenylacetaldehyde (natural)
benzylcarboxaldehyde
inchi=1/c8h8o/c9-7-6-8-4-2-1-3-5-8/h1-5,7h,6h
benzeneacetaldehyde
.alpha.-toluic aldehyde
nsc406309
2-phenylethanal
phenylacetic aldehyde
acetaldehyde, phenyl-
.alpha.-tolualdehyde
nsc-406309
PHENYLACETALDEHYDE ,
C00601
hyacinthin
alpha-tolualdehyde
122-78-1
phenylethanal
2-phenylacetaldehyde
phenylacetaldehyde, >=95%, fcc, fg
DB02178
phenylacetaldehyde, >=90%
NCIOPEN2_003602
D60A2590-0A65-4BA8-A05B-D8423408535C
BMSE000427
acetaldehyde, phenyl- (8ci)
alpha-tolyaldehyde
P0119
AKOS000119316
A804962
NCGC00249076-01
u8j5plw9mr ,
unii-u8j5plw9mr
cas-122-78-1
NCGC00256522-01
dtxcid501483
tox21_302945
dtxsid3021483 ,
tox21_201582
NCGC00259131-01
2-phenyl-acetaldehyde
S9357
FT-0631709
phenylacetaldehyde [mi]
phenylacetaldehyde [fcc]
phenylacetaldehyde [fhfi]
fema no. 2874
SCHEMBL18972
a-tolyaldehyde
benzeneethanal
2-phenylethanone
phenylacetoaldehyde
phenyl-acetaldehyde
phenyl acetaldehyde
Q-201558
benzenacetaldehyde
F2190-0653
mfcd00006993
a-toluic aldehyde
a-phenylacetaldehyde
D78329
HY-W010489
Q424998
a-tolualdehyde
STR00412
CCG-266073
CS-W011205
benzene acetaldehyde
EN300-18996
Z104472146
doi:10.14272/dtuqwgwmvihbke-uhfffaoysa-n.1
10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1

Research Excerpts

Overview

Phenylacetaldehyde is a flower volatile and attractant for many nectar-seeking moths.

ExcerptReferenceRelevance
"Phenylacetaldehyde is a flower volatile and attractant for many nectar-seeking moths. "( Interaction of acetic acid and phenylacetaldehyde as attractants for trapping pest species of moths (Lepidoptera: Noctuidae).
Landolt, PJ; Meagher, RL; Szarukán, I; Tóth, M, 2013)		2.12

Actions

ExcerptReferenceRelevance
"Phenylacetaldehyde is a flower volatile and attractant for many nectar-seeking moths. "( Interaction of acetic acid and phenylacetaldehyde as attractants for trapping pest species of moths (Lepidoptera: Noctuidae).
Landolt, PJ; Meagher, RL; Szarukán, I; Tóth, M, 2013)		2.12

Dosage Studied

ExcerptRelevanceReference
" The proposed methods were successfully applied to the analysis of AML in pure and pharmaceutical dosage forms with good accuracy; the recovery percentages ranged from 100."( Validated spectrofluorometric methods for determination of amlodipine besylate in tablets.
Abdel-Wadood, HM; Mahmoud, AM; Mohamed, NA, 2008)		0.35
" The proposed method was successfully applied for the analysis of cited drugs in dosage forms with high accuracy (98."( Development of spectrofluorimetric method for determination of certain aminoglycoside drugs in dosage forms and human plasma through condensation with ninhydrin and phenyl acetaldehyde.
Aly, AA; Hammad, MA; Nagy, DM; Omar, MA, 2015)		0.42
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Roles (4)

RoleDescription
human metaboliteAny mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Saccharomyces cerevisiae metaboliteAny fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae).
Escherichia coli metaboliteAny bacterial metabolite produced during a metabolic reaction in Escherichia coli.
mouse metaboliteAny mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
[role information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Drug Classes (2)

ClassDescription
phenylacetaldehydes
alpha-CH2-containing aldehydeAn aldehyde of general formula R-CH2-CH=O in which the aldehydic C=O function is attached to a CH2 group at the alpha-position.
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Pathways (23)

PathwayProteinsCompounds
Metabolism14961108
Biological oxidations150276
Phase I - Functionalization of compounds69175
Amine Oxidase reactions419
Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB212
Phenylethylamine Metabolism1226
L-phenylalanine degradation III112
phenylethanol biosynthesis914
Phenylalanine degradation ( Phenylalanine degradation )1314
NAD+ + Phenyl-acetaldehyde + H2O = NADH + Phenyl-acetic acid ( Phenylalanine degradation )45
Renz2020 - GEM of Human alveolar macrophage with SARS-CoV-20490
phenylethylamine degradation I220
phenylethylamine degradation II710
styrene degradation311
glycine betaine biosynthesis I (Gram-negative bacteria)221
L-phenylalanine degradation III1213
L-phenylalanine degradation IV (mammalian, via side chain)639
L-phenylalanine degradation II (anaerobic)512
superpathway of phenylethylamine degradation939
phenylethanol biosynthesis815
phenylalanine degradation1112
phenylalanine degradation II (anaerobic)011
phenylalanine degradation III112
phenylalanine degradation IV (mammalian, via side chain)026
Ehrlich pathway011

Protein Targets (12)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
GLI family zinc finger 3Homo sapiens (human)Potency2.42380.000714.592883.7951AID1259369
AR proteinHomo sapiens (human)Potency57.13950.000221.22318,912.5098AID743035; AID743063
retinoic acid nuclear receptor alpha variant 1Homo sapiens (human)Potency68.03200.003041.611522,387.1992AID1159552
retinoid X nuclear receptor alphaHomo sapiens (human)Potency48.97220.000817.505159.3239AID1159531
estrogen-related nuclear receptor alphaHomo sapiens (human)Potency68.58960.001530.607315,848.9004AID1224849
pregnane X nuclear receptorHomo sapiens (human)Potency61.13060.005428.02631,258.9301AID1346982
estrogen nuclear receptor alphaHomo sapiens (human)Potency12.30130.000229.305416,493.5996AID743069
peroxisome proliferator activated receptor gammaHomo sapiens (human)Potency51.74840.001019.414170.9645AID743191
aryl hydrocarbon receptorHomo sapiens (human)Potency17.22890.000723.06741,258.9301AID743122
thyroid stimulating hormone receptorHomo sapiens (human)Potency41.03650.001628.015177.1139AID1224843; AID1224895
nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 (p105), isoform CRA_aHomo sapiens (human)Potency61.652419.739145.978464.9432AID1159509
nuclear factor erythroid 2-related factor 2 isoform 1Homo sapiens (human)Potency64.61160.000627.21521,122.0200AID743219
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Bioassays (3)

Assay IDTitleYearJournalArticle
AID1113017Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis2013Journal of agricultural and food chemistry, Feb-27, Volume: 61, Issue:8
Potent nematicidal activity of phthalaldehyde, salicylaldehyde, and cinnamic aldehyde against Meloidogyne incognita.
AID1544945Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding at 1 uM incubated for 4 hrs in presence of NO711 by LC-ESI-MS/MS analysis relative to control2019Bioorganic & medicinal chemistry, 07-01, Volume: 27, Issue:13
Application of the concept of oxime library screening by mass spectrometry (MS) binding assays to pyrrolidine-3-carboxylic acid derivatives as potential inhibitors of γ-aminobutyric acid transporter 1 (GAT1).
AID1113018Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis2013Journal of agricultural and food chemistry, Feb-27, Volume: 61, Issue:8
Potent nematicidal activity of phthalaldehyde, salicylaldehyde, and cinnamic aldehyde against Meloidogyne incognita.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (143)

TimeframeStudies, This Drug (%)All Drugs %
pre-199010 (6.99)18.7374
1990's8 (5.59)18.2507
2000's38 (26.57)29.6817
2010's72 (50.35)24.3611
2020's15 (10.49)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 60.61

According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be very strong demand-to-supply ratio for research on this compound.

MetricThis Compound (vs All)
Research Demand Index60.61 (24.57)
Research Supply Index5.00 (2.92)
Research Growth Index5.11 (4.65)
Search Engine Demand Index99.20 (26.88)
Search Engine Supply Index2.00 (0.95)

This Compound (60.61)

All Compounds (24.57)

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials1 (0.68%)5.53%
Reviews4 (2.72%)6.00%
Case Studies1 (0.68%)4.05%
Observational0 (0.00%)0.25%
Other141 (95.92%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]
SubstanceRelationship StrengthStudiesTrialsClassesRoles
dinitrochlorobenzene
Dinitrochlorobenzene: A skin irritant that may cause dermatitis of both primary and allergic types. Contact sensitization with DNCB has been used as a measure of cellular immunity. DNCB is also used as a reagent for the detection and determination of pyridine compounds.. 1-chloro-2,4-dinitrobenzene : A C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions.		2.0610C-nitro compound;
monochlorobenzenes		allergen;
epitope;
sensitiser
2-keto-4-methylvalerate
alpha-ketoisocaproic acid: RN given refers to parent cpd. 4-methyl-2-oxopentanoate : A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid.. 4-methyl-2-oxopentanoic acid : A 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease.		2.6102-oxo monocarboxylic acid;
branched-chain keto acid		algal metabolite;
human metabolite
3-hydroxybenzaldehyde
[no description available]		2.0810hydroxybenzaldehyde
gamma-aminobutyric acid
gamma-Aminobutyric Acid: The most common inhibitory neurotransmitter in the central nervous system.. gamma-aminobutyric acid : A gamma-amino acid that is butanoic acid with the amino substituent located at C-4.		2.2110amino acid zwitterion;
gamma-amino acid;
monocarboxylic acid		human metabolite;
neurotransmitter;
Saccharomyces cerevisiae metabolite;
signalling molecule
4-hydroxybenzaldehyde
[no description available]		2.5320hydroxybenzaldehydeEC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor;
mouse metabolite;
plant metabolite
acetic acid
Acetic Acid: Product of the oxidation of ethanol and of the destructive distillation of wood. It is used locally, occasionally internally, as a counterirritant and also as a reagent. (Stedman, 26th ed). acetic acid : A simple monocarboxylic acid containing two carbons.		7.9940monocarboxylic acidantimicrobial food preservative;
Daphnia magna metabolite;
food acidity regulator;
protic solvent
acetaldehyde
Acetaldehyde: A colorless, flammable liquid used in the manufacture of acetic acid, perfumes, and flavors. It is also an intermediate in the metabolism of alcohol. It has a general narcotic action and also causes irritation of mucous membranes. Large doses may cause death from respiratory paralysis.. acetaldehyde : The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke.. aldehyde : A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group.. acetyl group : A group, formally derived from acetic acid by dehydroxylation, which is fundamental to the biochemistry of all forms of life. When bound to coenzyme A, it is central to the metabolism of carbohydrates and fats.		10.771361aldehydecarcinogenic agent;
EC 3.5.1.4 (amidase) inhibitor;
electron acceptor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
mutagen;
oxidising agent;
Saccharomyces cerevisiae metabolite;
teratogenic agent
acetoin
[no description available]		2.1310methyl ketone;
secondary alpha-hydroxy ketone		metabolite
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H).		2.0610ketone body;
methyl ketone;
propanones;
volatile organic compound		EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent
ammonium hydroxide
azane : Saturated acyclic nitrogen hydrides having the general formula NnHn+2.		2.110azane;
gas molecular entity;
mononuclear parent hydride		EC 3.5.1.4 (amidase) inhibitor;
metabolite;
mouse metabolite;
neurotoxin;
NMR chemical shift reference compound;
nucleophilic reagent;
refrigerant
benzaldehyde
[no description available]		9.7790benzaldehydesEC 3.1.1.3 (triacylglycerol lipase) inhibitor;
EC 3.5.5.1 (nitrilase) inhibitor;
flavouring agent;
fragrance;
odorant receptor agonist;
plant metabolite
benzoic acid
Benzoic Acid: A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid.. benzoic acid : A compound comprising a benzene ring core carrying a carboxylic acid substituent.. aromatic carboxylic acid : Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring.		2.4220benzoic acidsalgal metabolite;
antimicrobial food preservative;
drug allergen;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
human xenobiotic metabolite;
plant metabolite
1-butanol
1-Butanol: A four carbon linear hydrocarbon that has a hydroxy group at position 1.. butan-1-ol : A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes.		2.0510alkyl alcohol;
primary alcohol;
short-chain primary fatty alcohol		human metabolite;
mouse metabolite;
protic solvent
butyric acid
Butyric Acid: A four carbon acid, CH3CH2CH2COOH, with an unpleasant odor that occurs in butter and animal fat as the glycerol ester.. butyrate : A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group.. butyric acid : A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group.		2.5220fatty acid 4:0;
straight-chain saturated fatty acid		human urinary metabolite;
Mycoplasma genitalium metabolite
catechol
[no description available]		2.0810catecholsallelochemical;
genotoxin;
plant metabolite
citric acid, anhydrous
Citric Acid: A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability.. citric acid : A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms.		2.1110tricarboxylic acidantimicrobial agent;
chelator;
food acidity regulator;
fundamental metabolite
coumarin
2H-chromen-2-one: coumarin derivative		1.9610coumarinsfluorescent dye;
human metabolite;
plant metabolite
4-vinylguaiacol
2-methoxy-4-vinylphenol: a germination inhibitor; also an odorant in green tea; structure in first source. 2-methoxy-4-vinylphenol : A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group.		2.4920phenolsflavouring agent;
pheromone;
plant metabolite
gallic acid
gallate : A trihydroxybenzoate that is the conjugate base of gallic acid.		7.5920trihydroxybenzoic acidantineoplastic agent;
antioxidant;
apoptosis inducer;
astringent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
geroprotector;
human xenobiotic metabolite;
plant metabolite
guaiacol
Guaiacol: An agent thought to have disinfectant properties and used as an expectorant. (From Martindale, The Extra Pharmacopoeia, 30th ed, p747). methylcatechol : Any member of the class of catechols carrying one or more methyl substituents.. guaiacol : A monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.		2.4920guaiacolsdisinfectant;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
expectorant;
plant metabolite
propionaldehyde
propionaldehyde: may cause respiratory irritation; RN given refers to parent cpd; structure. propanal : An aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals.		2.6930alpha-CH2-containing aldehyde;
propanals		Escherichia coli metabolite
4-nitrobenzaldehyde
4-nitrobenzaldehyde: RN given refers to parent cpd. 4-nitrobenzaldehyde : A C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group.		2.2110benzaldehydes;
C-nitro compound
lactic acid
Lactic Acid: A normal intermediate in the fermentation (oxidation, metabolism) of sugar. The concentrated form is used internally to prevent gastrointestinal fermentation. (From Stedman, 26th ed). 2-hydroxypropanoic acid : A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group.		2.06102-hydroxy monocarboxylic acidalgal metabolite;
Daphnia magna metabolite
diacetyl
butane-2,3-dione : An alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation.		2.1310alpha-diketoneEscherichia coli metabolite;
Saccharomyces cerevisiae metabolite
dimethyl sulfoxide
Dimethyl Sulfoxide: A highly polar organic liquid, that is used widely as a chemical solvent. Because of its ability to penetrate biological membranes, it is used as a vehicle for topical application of pharmaceuticals. It is also used to protect tissue during CRYOPRESERVATION. Dimethyl sulfoxide shows a range of pharmacological activity including analgesia and anti-inflammation.. dimethyl sulfoxide : A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents.		2.1110sulfoxide;
volatile organic compound		alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger
formaldehyde
paraform: polymerized formaldehyde; RN given refers to parent cpd; used in root canal therapy		7.5220aldehyde;
one-carbon compound		allergen;
carcinogenic agent;
disinfectant;
EC 3.5.1.4 (amidase) inhibitor;
environmental contaminant;
Escherichia coli metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
histamine
[no description available]		2.3110aralkylamino compound;
imidazoles		human metabolite;
mouse metabolite;
neurotransmitter
indole
[no description available]		2.830indole;
polycyclic heteroarene		Escherichia coli metabolite
indole-3-acetaldehyde
indoleacetaldehyde : An aldehyde that is acetaldehyde substituted by an indolyl group.. indol-3-ylacetaldehyde : An indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan.		2.110indoleacetaldehydebacterial metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
pyruvaldehyde
Pyruvaldehyde: An organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals.. methylglyoxal : A 2-oxo aldehyde derived from propanal.		2.66202-oxo aldehyde;
propanals		Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
nitrates
Nitrates: Inorganic or organic salts and esters of nitric acid. These compounds contain the NO3- radical.		1.9910monovalent inorganic anion;
nitrogen oxoanion;
reactive nitrogen species
palmitic acid
Palmitic Acid: A common saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids.. hexadecanoic acid : A straight-chain, sixteen-carbon, saturated long-chain fatty acid.		2.4920long-chain fatty acid;
straight-chain saturated fatty acid		algal metabolite;
Daphnia magna metabolite;
EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor;
plant metabolite
phenylpyruvic acid
phenylpyruvic acid: RN given refers to parent cpd. phenylpyruvate : A 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of either keto- or enol-phenylpyruvic acid.. keto-phenylpyruvic acid : A 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway.		2.76302-oxo monocarboxylic acidchromogenic compound;
EC 6.4.1.1 (pyruvate carboxylase) inhibitor;
fundamental metabolite
phenylacetic acid
phenylacetic acid : A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group.		10.81110benzenes;
monocarboxylic acid;
phenylacetic acids		allergen;
Aspergillus metabolite;
auxin;
EC 6.4.1.1 (pyruvate carboxylase) inhibitor;
Escherichia coli metabolite;
human metabolite;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite;
toxin
phenethylamine
phenethylamine: RN given refers to parent cpd; structure in Merck Index, 9th ed, #7016. 2-phenylethylamine : A phenylethylamine having the phenyl substituent at the 2-position.		3.1450alkaloid;
aralkylamine;
phenylethylamine		Escherichia coli metabolite;
human metabolite;
mouse metabolite
phosphoric acid
phosphoric acid: concise etchant is 37% H3PO4. phosphoric acid : A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom.		2.110phosphoric acidsalgal metabolite;
fertilizer;
human metabolite;
NMR chemical shift reference compound;
solvent
dimethyl sulfide
dimethyl sulfide: structure. dimethyl sulfide : A methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae.. methyl sulfide : Any aliphatic sulfide in which at least one of the organyl groups attached to the sulfur is a methyl group.		2.2510aliphatic sulfidealgal metabolite;
bacterial xenobiotic metabolite;
EC 3.5.1.4 (amidase) inhibitor;
Escherichia coli metabolite;
marine metabolite
urea
pseudourea: clinical use; structure. isourea : A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives.		7.1110isourea;
monocarboxylic acid amide;
one-carbon compound		Daphnia magna metabolite;
Escherichia coli metabolite;
fertilizer;
flour treatment agent;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
vanillin
Vanilla: A plant genus of the family ORCHIDACEAE that is the source of the familiar flavoring used in foods and medicines (FLAVORING AGENTS).		2.5320benzaldehydes;
monomethoxybenzene;
phenols		anti-inflammatory agent;
anticonvulsant;
antioxidant;
flavouring agent;
plant metabolite
2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine
2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine: mutagen from fried ground beef; structure given in first source. PhIP : An imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish.		3.91110imidazopyridine;
primary amino compound		carcinogenic agent;
mutagen
amlodipine
Amlodipine: A long-acting dihydropyridine calcium channel blocker. It is effective in the treatment of ANGINA PECTORIS and HYPERTENSION.. amlodipine : A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina.		2.0410dihydropyridine;
ethyl ester;
methyl ester;
monochlorobenzenes;
primary amino compound		antihypertensive agent;
calcium channel blocker;
vasodilator agent
camphor, (+-)-isomer
[no description available]		1.9610bornane monoterpenoid;
cyclic monoterpene ketone		plant metabolite
ether
Ether: A mobile, very volatile, highly flammable liquid used as an inhalation anesthetic and as a solvent for waxes, fats, oils, perfumes, alkaloids, and gums. It is mildly irritating to skin and mucous membranes.. ether : An organooxygen compound with formula ROR, where R is not hydrogen.. diethyl ether : An ether in which the oxygen atom is linked to two ethyl groups.		2.110ether;
volatile organic compound		inhalation anaesthetic;
non-polar solvent;
refrigerant
phenelzine
Phenelzine: One of the MONOAMINE OXIDASE INHIBITORS used to treat DEPRESSION; PHOBIC DISORDERS; and PANIC.		1.9710primary amine
methyl salicylate
methyl salicylate: used in over-the-counter liniments, ointments, lotions for relief of musculoskeletal aches and pains; has hemolytic effect on human & sheep erythrocytes; RN given refers to parent cpd; structure in Merck Index, 9th ed, #5990. methyl salicylate : A benzoate ester that is the methyl ester of salicylic acid.		2.4720benzoate ester;
methyl ester;
salicylates		flavouring agent;
insect attractant;
metabolite
no 711
[no description available]		2.2110diarylmethane
1,2-cyclohexanediamine
1,2-cyclohexanediamine: RN given refers to cpd without isomeric designation		2.1110primary aliphatic amine
4-phenylbutyric acid
4-phenylbutyric acid: RN refers to the parent cpd. 4-phenylbutyric acid : A monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation.		2.0210monocarboxylic acidantineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor;
prodrug
o-phthalaldehyde
o-Phthalaldehyde: A reagent that forms fluorescent conjugation products with primary amines. It is used for the detection of many biogenic amines, peptides, and proteins in nanogram quantities in body fluids.. phthalaldehyde : A dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring.		2.0810benzaldehydes;
dialdehyde		epitope
propyl gallate
Propyl Gallate: Antioxidant for foods, fats, oils, ethers, emulsions, waxes, and transformer oils.		2.0610trihydroxybenzoic acid
allyl isothiocyanate
allyl isothiocyanate: used in the manufacture of flavors, war gases; medical use as a counterirritant; structure. allyl isothiocyanate : An isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152degreeC, it is responsible for the pungent taste of mustard, horseradish, and wasabi.		2.610alkenyl isothiocyanate;
isothiocyanate		antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
lachrymator;
metabolite
galactose
galactopyranose : The pyranose form of galactose.		2.0610D-galactose;
galactopyranose		Escherichia coli metabolite;
mouse metabolite
phenylethyl alcohol
Phenylethyl Alcohol: An antimicrobial, antiseptic, and disinfectant that is used also as an aromatic essence and preservative in pharmaceutics and perfumery.. 2-phenylethanol : A primary alcohol that is ethanol substituted by a phenyl group at position 2.		6.81180benzenes;
primary alcohol		Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite
phlorhizin
[no description available]		2.1310aryl beta-D-glucoside;
dihydrochalcones;
monosaccharide derivative		antioxidant;
plant metabolite
leucine
Leucine: An essential branched-chain amino acid important for hemoglobin formation.. leucine : A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group.		2.1710amino acid zwitterion;
L-alpha-amino acid;
leucine;
proteinogenic amino acid;
pyruvate family amino acid		algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
plant metabolite;
Saccharomyces cerevisiae metabolite
methionine
Methionine: A sulfur-containing essential L-amino acid that is important in many body functions.. methionine : A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4.		2.1710aspartate family amino acid;
L-alpha-amino acid;
methionine zwitterion;
methionine;
proteinogenic amino acid		antidote to paracetamol poisoning;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical
phenylalanine
Phenylalanine: An essential aromatic amino acid that is a precursor of MELANIN; DOPAMINE; noradrenalin (NOREPINEPHRINE), and THYROXINE.. L-phenylalanine : The L-enantiomer of phenylalanine.. phenylalanine : An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group.		4.22170amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
phenylalanine;
proteinogenic amino acid		algal metabolite;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
Escherichia coli metabolite;
human xenobiotic metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite
n-hexanal
[no description available]		2.7730medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde		human urinary metabolite
1-naphthaldehyde
1-naphthaldehyde: structure. naphthaldehyde : An aldehyde in which the organyl group is a naphthyl group.. 1-naphthaldehyde : A naphthaldehyde with a formyl group at position 1.		2.2110naphthaldehydemouse metabolite
2-naphthaldehyde
2-naphthaldehyde: structure. 2-naphthaldehyde : A naphthaldehyde that is naphthalene substituted by a formyl group at position 2.		2.5320naphthaldehydemouse metabolite
dinitrofluorobenzene
Dinitrofluorobenzene: Irritants and reagents for labeling terminal amino acid groups.. 1-fluoro-2,4-dinitrobenzene : The organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions.		1.9610C-nitro compound;
organofluorine compound		agrochemical;
allergen;
chromatographic reagent;
EC 2.7.3.2 (creatine kinase) inhibitor;
protein-sequencing agent;
spectrophotometric reagent
histidine
Histidine: An essential amino acid that is required for the production of HISTAMINE.. L-histidine : The L-enantiomer of the amino acid histidine.. histidine : An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3.		2.3110amino acid zwitterion;
histidine;
L-alpha-amino acid;
polar amino acid zwitterion;
proteinogenic amino acid		algal metabolite;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae metabolite
n-pentanol
n-pentanol: RN given refers to parent cpd. pentan-1-ol : A short-chain primary fatty alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia.		2.7830pentanol;
short-chain primary fatty alcohol		human metabolite;
plant metabolite
tryptophan
Tryptophan: An essential amino acid that is necessary for normal growth in infants and for NITROGEN balance in adults. It is a precursor of INDOLE ALKALOIDS in plants. It is a precursor of SEROTONIN (hence its use as an antidepressant and sleep aid). It can be a precursor to NIACIN, albeit inefficiently, in mammals.. tryptophan : An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3.		2.2110erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
proteinogenic amino acid;
tryptophan zwitterion;
tryptophan		antidepressant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite
methylene chloride
Methylene Chloride: A chlorinated hydrocarbon that has been used as an inhalation anesthetic and acts as a narcotic in high concentrations. Its primary use is as a solvent in manufacturing and food technology.. dichloromethane : A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea.		2.110chloromethanes;
volatile organic compound		carcinogenic agent;
polar aprotic solvent;
refrigerant
linalool
linalool: RN given refers to parent cpd without isomeric designation; structure. linalool : A monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum.		2.9840monoterpenoid;
tertiary alcohol		antimicrobial agent;
fragrance;
plant metabolite;
volatile oil component
isobutyl alcohol
isobutyl alcohol: RN given refers to parent cpd		2.0510alkyl alcohol;
primary alcohol		Saccharomyces cerevisiae metabolite
isobutyraldehyde
isobutyraldehyde : A member of the class of propanals that is propanal substituted by a methyl group at position 2.		1.98102-methyl-branched fatty aldehyde;
propanals		Saccharomyces cerevisiae metabolite
alpha-pinene
[no description available]		2.0210pineneplant metabolite
pyocyanine
Pyocyanine: Antibiotic pigment produced by Pseudomonas aeruginosa.. pyocyanine : An iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by Pseudomonas aeruginosa.		2.0810iminium betaine;
phenazines		antibacterial agent;
bacterial metabolite;
biological pigment;
virulence factor
2-chlorobenzaldehyde
[no description available]		2.2110
salicylaldehyde
o-hydroxybenzaldehyde: structure in first source		2.5320hydroxybenzaldehydenematicide;
plant metabolite
hydratropic aldehyde
2-phenylpropanal : A member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3.		2.5420phenylacetaldehydes
styrene oxide
styrene oxide: structure. styrene oxide : An epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group.		8.1150epoxidehuman xenobiotic metabolite
2-methylbutanal
2-methylbutanal: structure in first source. 2-methylbutanal : A methylbutanal in which the methyl substituent is at position 2.		3.91302-methyl-branched fatty aldehyde;
methylbutanal		plant metabolite;
Saccharomyces cerevisiae metabolite;
volatile oil component
furfuryl alcohol
furfuryl alcohol: structure. furfuryl alcohol : A furan bearing a hydroxymethyl substituent at the 2-position.		2.110furans;
primary alcohol		Maillard reaction product
furaldehyde
Furaldehyde: A heterocyclic compound consisting of a furan where the hydrogen at position 2 is substituted by a formyl group.. furfural : An aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group.		2.5320aldehyde;
furans		Maillard reaction product;
metabolite
thiophene-2-carboxaldehyde
thiophene-2-carboxaldehyde: structure in first source. formylthiophene : An aldehyde that is thiophene substituted by a formyl group at position 2.		2.2110aldehyde;
thiophenes		metabolite
methylphenyl carbinol
1-phenylethanol : An aromatic alcohol that is ethanol substituted by a phenyl group at position 1.. methylbenzyl alcohol : Members of the class of benzyl alcohols substituted by at least one methyl group.		2.0210aromatic alcoholmouse metabolite
acetophenone
acetophenone : A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group.		2.0510acetophenonesanimal metabolite;
photosensitizing agent;
xenobiotic
3-nitrobenzaldehyde
[no description available]		2.2110
4-(dimethylamino)benzaldehyde
p-dimethylaminobenzaldehyde: structure in first source. 4-(dimethylamino)benzaldehyde : A member of the class of benzaldehydes that is benzaldehyde carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine.		2.2110benzaldehydes;
substituted aniline;
tertiary amino compound		chromogenic compound
styrene
Styrene: A colorless, toxic liquid with a strong aromatic odor. It is used to make rubbers, polymers and copolymers, and polystyrene plastics.. styrene : A vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species.		7.9240styrenes;
vinylarene;
volatile organic compound		mouse metabolite;
mutagen;
plant metabolite
methylphenylsulfide
thioanisole : An aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group.		2.0610aryl sulfide;
benzenes
2-phenylethyl acetate
phenethyl acetate : The acetate ester of 2-phenylethanol.		3.3110acetate estermetabolite;
Saccharomyces cerevisiae metabolite
4-methylbenzaldehyde
p-tolualdehyde : A tolualdehyde compound with the methyl substituent at the 4-position.		2.2110tolualdehydeplant metabolite
4-chlorobenzaldehyde
[no description available]		2.2110
ethyl butyrate
ethyl butyrate : A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid.		2.0710butyrate esterplant metabolite
acrolein
[no description available]		2.2110enalherbicide;
human xenobiotic metabolite;
toxin
glyoxal
[no description available]		2.3110dialdehydeagrochemical;
allergen;
pesticide;
plant growth regulator
3-hydroxybutanal
[no description available]		2.5220
cyclohexanol
Cyclohexanols: Monohydroxy derivatives of cyclohexanes that contain the general formula R-C6H11O. They have a camphorlike odor and are used in making soaps, insecticides, germicides, dry cleaning, and plasticizers.. cyclohexanols : An alcohol in which one or more hydroxy groups are attached to a cyclohexane skeleton.		2.1510cyclohexanols;
secondary alcohol		solvent
pyrroles
1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen.		2.4420pyrrole;
secondary amine
2-heptanone
heptan-2-one : A dialkyl ketone with methyl and pentyl as the alkyl groups.		2.0610dialkyl ketone;
methyl ketone		mouse metabolite;
pheromone
1-hexanol
1-hexanol: RN given refers to parent cpd. hexanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of six carbon atoms.. hexan-1-ol : A primary alcohol that is hexane substituted by a hydroxy group at position 1.		2.0810hexanol;
primary alcohol		alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite
eicosane
icosane : A straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata.		2.1710long-chain alkaneplant metabolite
maltol
maltol: found in bark of young larch trees; isolated from Passiflora incarnata; possesses depressant properties in mice; potentiates hexobarbital-induced narcosis & inhibits spontaneous motor activity; structure		2.25104-pyranonesmetabolite
framycetin
Framycetin: A component of NEOMYCIN that is produced by Streptomyces fradiae. On hydrolysis it yields neamine and neobiosamine B. (From Merck Index, 11th ed). framycetin : A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B.		2.1110aminoglycosideallergen;
antibacterial drug;
Escherichia coli metabolite
veratraldehyde
[no description available]		2.0810benzaldehydes;
dimethoxybenzene		antifungal agent
piperonal
piperonal: has been used as a pediculicide; structure. piperonal : An arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum.		2.5320arenecarbaldehyde;
benzodioxoles		fragrance;
insect repellent;
plant metabolite
syringaldehyde
syringaldehyde: isolated from nonfermented fiber fractions of oat hulls and cottonseed hulls. syringaldehyde : A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity.		2.2110dimethoxybenzene;
hydroxybenzaldehyde		hypoglycemic agent;
plant metabolite
2-Methoxybenzaldehyde
[no description available]		2.5320carbonyl compound
protocatechualdehyde
protocatechualdehyde: found in wheat grains, wheat seedlings, & other plants; RN given refers to parent cpd; see also rancinamycins; structure		2.0810dihydroxybenzaldehyde
ethyl acetate
ethyl acetate : The acetate ester formed between acetic acid and ethanol.		2.0610acetate ester;
ethyl ester;
volatile organic compound		EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor;
metabolite;
polar aprotic solvent;
Saccharomyces cerevisiae metabolite
catechin
Catechin: An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms.. catechin : Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.. rac-catechin : A racemate comprising equimolar amounts of (+)- and (-)-catechin. (+)-catechin : The (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite.		7.4820catechinantioxidant;
plant metabolite
cyclopentane
Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution.		2.0610cycloalkane;
cyclopentanes;
volatile organic compound		non-polar solvent
thiazoles
[no description available]		2.02101,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene
pyrazines
Pyrazines: A heterocyclic aromatic organic compound with the chemical formula C4H4N2.. pyrazine : A diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms.		2.4920diazine;
pyrazines		Daphnia magna metabolite
beta-cyclocitral
beta-cyclocitral: structure in first source. beta-cyclocitral : A monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria.		2.1110monoterpenoidbacterial metabolite
ninhydrin
Ninhydrin: 2,2-Dihydroxy-1H-indene-1,3-(2H)-dione. Reagent toxic to skin and mucus membranes. It is used in chemical assay for peptide bonds, i.e., protein determinations and has radiosensitizing properties.. ninhydrin : A member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2.		2.9440aromatic ketone;
beta-diketone;
indanones;
ketone hydrate		colour indicator;
human metabolite
3-pyridinaldehyde
pyridine-3-carbaldehyde : A pyridinecarbaldehyde that is pyridine substituted by a formyl group at position 3.		2.2110pyridinecarbaldehyde
hexahydrofarnesylacetone
hexahydrofarnesylacetone: a C-18 terpene		2.0810ketone
2-methylbenzaldehyde
2-methylbenzaldehyde: structure in first source. o-tolualdehyde : A tolualdehyde compound with the methyl substituent at the 2-position.		2.2110tolualdehydeplant metabolite
tropic acid
tropic acid: acid moiety of ester alkaloids hyoscyamine & scopolamine; RN given refers to parent cpd with unspecified isomeric designation; structure. tropic acid : A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group.		1.99103-hydroxy monocarboxylic acidhuman xenobiotic metabolite
1,1-dimethoxyethane
1,1-dimethoxyethane : An acetal that is dimethoxymethane substituted by a methyl group at position 1.		2.4110acetal;
diether		flavouring agent;
plant metabolite
3-hexen-1-ol
3-hexen-1-ol: RN given refers to (Z)-isomer; a green odor chemical. hex-3-en-1-ol : A primary alcohol that is hex-3-ene substituted by a hydroxy group at position 1.		2.0810alkenyl alcohol;
homoallylic alcohol;
primary alcohol;
volatile organic compound		plant metabolite
2-nitrobenzaldehyde
2-nitrobenzaldehyde: structure given in first source. 2-nitrobenzaldehyde : Benzaldehyde substituted at the ortho-position with a nitro group.		2.5320benzaldehydes;
C-nitro compound
2,6-nonadienal
[no description available]		2.0810
4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol
4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol: structure in first source. 4-terpineol : A terpineol that is 1-menthene carrying a hydroxy substituent at position 4.		2.0810terpineol;
tertiary alcohol		anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
antiparasitic agent;
apoptosis inducer;
plant metabolite;
volatile oil component
isovalerylaldehyde
isovalerylaldehyde: structure in Merck Index, 9th ed, #5093. 3-methylbutanal : A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives.		3.3460methylbutanalflavouring agent;
plant metabolite;
Saccharomyces cerevisiae metabolite;
volatile oil component
3-methoxybenzaldehyde
3-methoxybenzaldehyde : A member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group.		2.2110benzaldehydes;
monomethoxybenzene		Brassica napus metabolite
3-methylbenzaldehyde
3-methylbenzaldehyde: structure in first source. m-tolualdehyde : A tolualdehyde compound with the methyl substituent at the 3-position.		2.2110tolualdehydeplant metabolite
heptadecane
heptadecane : A straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa.		2.1110long-chain alkaneplant metabolite;
volatile oil component
diethylurea
[no description available]		7.1110
indole-3-acetic acid ethyl ester
[no description available]		1.9810indole-3-acetic acids
2-cyclohexen-1-one
2-cyclohexen-1-one: RN given refers to unlabeled cpd with specified locant for double bond. cyclohexenone : The parent compound of the cyclohexenones, composed of cyclohexanone having one double bond in the ring.. cyclohex-2-enone : A cyclohexenone having its C=C double bond at the 2-position.		2.0710cyclohexenone
diphenylacetaldehyde
diphenylacetaldehyde: structure in first source		2.2110
pyrrole-2-carboxaldehyde
2-pyrrolecarboxaldehyde: structure in first source. pyrrole-2-carboxaldehyde : A pyrrole carrying a formyl substituent at the 2-position.		2.21101,3-thiazole-2-carbaldehyde;
pyrroles
pyridine-2-carboxaldehyde
pyridine-2-carboxaldehyde: structure in first source. 2-formylpyridine : A pyridinecarbaldehyde that is pyridine in which the hydrogen at position 2 is replaced by a formyl group.		2.2110pyridinecarbaldehyde
1,6-diaminohexane
1,6-diaminohexane: Russian drug; RN given refers to parent cpd; structure. hexane-1,6-diamine : A C6 alkane-alpha,omega-diamine.		2.1110alkane-alpha,omega-diaminehuman xenobiotic metabolite
methional
[no description available]		7.9640aliphatic sulfideprostaglandin antagonist
1-octen-3-ol
1-octen-3-ol: main flavor component of mushrooms; RN given refers to cpd without isomeric designation; bait for insect vectors (tsetse, sandflies, mosquitoes). oct-1-en-3-ol : An alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It is a major volatile compound present in many mushrooms and fungi.		2.520alkenyl alcohol;
medium-chain fatty alcohol		antimicrobial agent;
fungal metabolite;
insect attractant;
volatile oil component
furaneol
furaneol: RN given refers to compound with no isomeric designation. 4-hydroxy-2,5-dimethylfuran-3-one : A member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits.		2.0410cyclic ketone;
enol;
furans		flavouring agent;
fragrance;
plant metabolite
limonene
Limonene: A naturally-occurring class of MONOTERPENES which occur as a clear colorless liquid at room temperature. Limonene is the major component in the oil of oranges which has many uses, including as flavor and fragrance. It is recognized as safe in food by the Food and Drug Administration (FDA).. limonene : A monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively.		3.3110cycloalkene;
p-menthadiene		human metabolite
manganese
Manganese: A trace element with atomic symbol Mn, atomic number 25, and atomic weight 54.94. It is concentrated in cell mitochondria, mostly in the pituitary gland, liver, pancreas, kidney, and bone, influences the synthesis of mucopolysaccharides, stimulates hepatic synthesis of cholesterol and fatty acids, and is a cofactor in many enzymes, including arginase and alkaline phosphatase in the liver. (From AMA Drug Evaluations Annual 1992, p2035). manganese(4+) : A manganese cation that is monoatomic and has a formal charge of +4.		2.0110elemental manganese;
manganese group element atom		Escherichia coli metabolite;
micronutrient
gold
Gold: A yellow metallic element with the atomic symbol Au, atomic number 79, and atomic weight 197. It is used in jewelry, goldplating of other metals, as currency, and in dental restoration. Many of its clinical applications, such as ANTIRHEUMATIC AGENTS, are in the form of its salts.		2.0510copper group element atom;
elemental gold
deuterium
Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus.		2.3920dihydrogen
tiletamine hydrochloride
Cyclohexanones: Cyclohexane ring substituted by one or more ketones in any position.. cyclohexanones : Any alicyclic ketone based on a cyclohexane skeleton and its substituted derivatives thereof.		2.4820
levamisole
Levamisole: An antihelminthic drug that has been tried experimentally in rheumatic disorders where it apparently restores the immune response by increasing macrophage chemotaxis and T-lymphocyte function. Paradoxically, this immune enhancement appears to be beneficial in rheumatoid arthritis where dermatitis, leukopenia, and thrombocytopenia, and nausea and vomiting have been reported as side effects. (From Smith and Reynard, Textbook of Pharmacology, 1991, p435-6). levamisole : A 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine.		2.08106-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazoleantinematodal drug;
antirheumatic drug;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
immunological adjuvant;
immunomodulator
phenyl acetate
phenyl acetate: The ester formed between phenol and acetic acid. Don't confuse with phenylacetic acid derivatives listed under PHENYLACETATES.. phenyl acetate : An acetate ester obtained by the formal condensation of phenol with acetic acid.		4.4160benzenes;
phenyl acetates
4-anisaldehyde
4-anisaldehyde: RN given refers to cpd with specified locants for methoxy moieties; structure in Merck, 9th ed, #696. p-methoxybenzaldehyde : A member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4.		2.2110benzaldehydesbacterial metabolite;
human urinary metabolite;
insect repellent;
plant metabolite
2,5-dimethylpyrazine
[no description available]		2.1110pyrazines
isopentyl alcohol
isopentyl alcohol: RN given refers to unlabeled parent cpd. isoamylol : An primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group.		2.7830alkyl alcohol;
primary alcohol;
volatile organic compound		antifungal agent;
Saccharomyces cerevisiae metabolite;
xenobiotic metabolite
nonanal
nonanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism.		2.110medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde		human metabolite;
plant metabolite
alkenes
[no description available]		2.4620
azides
Azides: Organic or inorganic compounds that contain the -N3 group.. azide : Any nitrogen molecular entity containing the group -N3.		7.1110pseudohalide anionmitochondrial respiratory-chain inhibitor
tobramycin
Tobramycin: An aminoglycoside, broad-spectrum antibiotic produced by Streptomyces tenebrarius. It is effective against gram-negative bacteria, especially the PSEUDOMONAS species. It is a 10% component of the antibiotic complex, NEBRAMYCIN, produced by the same species.. tobramycin : A amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring.		2.1110amino cyclitol glycosideantibacterial agent;
antimicrobial agent;
toxin
fluorescamine
Fluorescamine: A nonfluorescent reagent for the detection of primary amines, peptides and proteins. The reaction products are highly fluorescent.		1.9510
3-phenoxybenzaldehyde
[no description available]		2.2110
tiagabine
Tiagabine: A nipecotic acid derivative that acts as a GABA uptake inhibitor and anticonvulsant agent. It is used in the treatment of EPILEPSY, for refractory PARTIAL SEIZURES.. tiagabine : A piperidinemonocarboxylic acid that is (R)-nipecotic acid in which the hydrogen attached to the nitrogen has been replaced by a 1,1-bis(3-methyl-2-thienyl)but-1-en-4-yl group. A GABA reuptake inhibitor, it is used (generally as the hydrochloride salt) for the treatment of epilepsy.		2.2110beta-amino acid;
piperidinemonocarboxylic acid;
tertiary amino compound;
thiophenes		anticonvulsant;
GABA reuptake inhibitor
4-vinylphenol
4-vinylphenol: RN given refers to cpd with locants as specified. 4-hydroxystyrene : A member of the class of phenols that is styrene carrying a hydroxy substituent at position 4.		2.0210phenolshuman urinary metabolite;
human xenobiotic metabolite
4,5-dimethyl-3-hydroxy-2(5h)-furanone
[no description available]		2.4520butenolidemetabolite
glucose, (beta-d)-isomer
beta-D-glucose : D-Glucopyranose with beta configuration at the anomeric centre.. (1->4)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->4) linkages.. (1->3)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->3) linkages.		2.3920D-glucopyranoseepitope;
mouse metabolite
epigallocatechin gallate
epigallocatechin gallate: a steroid 5alpha-reductase inhibitor and antimutagen in green tea (Camellia sinensis). (-)-epigallocatechin 3-gallate : A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin.		7.4820flavans;
gallate ester;
polyphenol		antineoplastic agent;
antioxidant;
apoptosis inducer;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent;
plant metabolite
4-cyanobenzaldehyde
[no description available]		2.2110benzaldehydes
triazoles
Triazoles: Heterocyclic compounds containing a five-membered ring with two carbon atoms and three nitrogen atoms with the molecular formula C2H3N3.. triazoles : An azole in which the five-membered heterocyclic aromatic skeleton contains three N atoms and two C atoms.		2.11101,2,3-triazole
4-(trifluoromethyl)benzaldehyde
[no description available]		2.2110benzaldehydes
4-fluorobenzaldehyde
[no description available]		2.2110
9-anthraldehyde
[no description available]		2.2110
3,4-Methylenedioxyacetophenone
[no description available]		2.0810benzodioxoles
quinoline-4-carbaldehyde
[no description available]		2.2110
2-quinolinecarboxaldehyde
2-quinolinecarboxaldehyde: structure in first source		2.2110
2-bromobenzaldehyde
2-bromobenzaldehyde: structure in first source		2.2110
4-methoxy-1-naphthalaldehyde
4-methoxy-1-naphthalaldehyde: used for fluorometric assays for isozymes of human alcohol dehydrogenase; structure given in first source		2.2110
fosthiazate
fosthiazate: structure in first source		2.0810organic phosphonate;
organothiophosphate insecticide;
phosphonic ester		agrochemical;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
nematicide
deoxyglucose
Deoxyglucose: 2-Deoxy-D-arabino-hexose. An antimetabolite of glucose with antiviral activity.. deoxyglucose : A deoxyhexose comprising glucose having at least one hydroxy group replaced by hydrogen.		2.0410
3-deoxyglucosone
3-deoxyglucosone: RN given refers to (D)-isomer. 3-deoxyglucosone : A deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position.		2.0410deoxyglucose;
deoxyketohexose
benzoyl-coenzyme a
benzoyl-coenzyme A: RN given refers to unlabeled cpd		1.9910
phytol
[no description available]		2.1110
phenylacetyl-coenzyme a
phenylacetyl-CoA : An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid.		1.9910acyl-CoAEscherichia coli metabolite;
metabolite;
mouse metabolite
atropine
tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate : A tropane alkaloid that is (1R,5)-8-methyl-8-azabicyclo[3.2.1]octane substituted by a (3-hydroxy-2-phenylpropanoyl)oxy group at position 3.		1.9910
aphanorphine
aphanorphine: isolated from the fresh water blue-green alga; structure in first source		2.0110
lilial
[no description available]		2.2110
2-benzyloxybenzaldehyde
[no description available]		2.2110
carnosine
polaprezinc: stimulates bone growth		2.3110amino acid zwitterion;
dipeptide		anticonvulsant;
antineoplastic agent;
antioxidant;
Daphnia magna metabolite;
geroprotector;
human metabolite;
mouse metabolite;
neuroprotective agent
naringenin
(S)-naringenin : The (S)-enantiomer of naringenin.		7.0410(2S)-flavan-4-one;
naringenin		expectorant;
plant metabolite
ouabain
Ouabain: A cardioactive glycoside consisting of rhamnose and ouabagenin, obtained from the seeds of Strophanthus gratus and other plants of the Apocynaceae; used like DIGITALIS. It is commonly used in cell biological studies as an inhibitor of the NA(+)-K(+)-EXCHANGING ATPASE.. cardiac glycoside : Steroid lactones containing sugar residues that act on the contractile force of the cardiac muscles.. ouabain : A steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus.		2.081011alpha-hydroxy steroid;
14beta-hydroxy steroid;
5beta-hydroxy steroid;
alpha-L-rhamnoside;
cardenolide glycoside;
steroid hormone		anti-arrhythmia drug;
cardiotonic drug;
EC 2.3.3.1 [citrate (Si)-synthase] inhibitor;
EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor;
ion transport inhibitor;
plant metabolite
malvidin-3-glucoside
malvidin 3-O-beta-D-glucoside : An anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position.		2.0810anthocyanin cation;
aromatic ether;
beta-D-glucoside		metabolite
acetyl coenzyme a
Acetyl Coenzyme A: Acetyl CoA participates in the biosynthesis of fatty acids and sterols, in the oxidation of fatty acids and in the metabolism of many amino acids. It also acts as a biological acetylating agent.		1.9910acyl-CoAacyl donor;
coenzyme;
effector;
fundamental metabolite
e-z cinnamic acid
cinnamic acid : A monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia.. trans-cinnamic acid : The E (trans) isomer of cinnamic acid		2.0810cinnamic acidplant metabolite
arachidonic acid
icosa-5,8,11,14-tetraenoic acid : Any icosatetraenoic acid with the double bonds at positions 5, 8, 11 and 14.. arachidonate : A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid.		1.9810icosa-5,8,11,14-tetraenoic acid;
long-chain fatty acid;
omega-6 fatty acid		Daphnia galeata metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
human metabolite;
mouse metabolite
diethylstilbestrol
Diethylstilbestrol: A synthetic nonsteroidal estrogen used in the treatment of menopausal and postmenopausal disorders. It was also used formerly as a growth promoter in animals. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), diethylstilbestrol has been listed as a known carcinogen. (Merck, 11th ed). diethylstilbestrol : An olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups.		3.0710olefinic compound;
polyphenol		antifungal agent;
antineoplastic agent;
autophagy inducer;
calcium channel blocker;
carcinogenic agent;
EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
endocrine disruptor;
xenoestrogen
2-acetyl-1-pyrroline
2-acetyl-1-pyrroline: volatile component of uncooked Khao Dawk Mali 105 brown rice were extracted using indirect steam distillation under reduced pressure and controlled temperature in order to prevent cooking. 2-acetyl-1-pyrroline : A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions.		2.0810acylimine;
methyl ketone;
pyrroline		flavouring agent;
Maillard reaction product;
metabolite
4,5-epoxy-2-decenal
4,5-epoxy-2-decenal: structure given in first source		2.0310enal
cinnamaldehyde
3-phenylprop-2-enal : A member of the class of cinnamaldehydes that is prop-2-enal in which a hydrogen at position 3 has been replaced by a phenyl group. The configuration of the double bond is not specified; the name "cinnamaldehyde" is widely used to refer to the E (trans) isomer.. (E)-cinnamaldehyde : The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes.		2.61203-phenylprop-2-enal;
cinnamaldehydes		antifungal agent;
EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor;
flavouring agent;
hypoglycemic agent;
plant metabolite;
sensitiser;
vasodilator agent
citral
citral: Xref geranial: geraniol is also available; Xref neral: nerol is also available; vitamin A antagonist; oxygenated monoterpene; inhibits cytosolic dehydrogenases; structure. citral : An enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange.		2.5320enal;
monoterpenoid;
polyprenal		plant metabolite;
volatile oil component
beta-ionone
beta-ionone: stimulator of carotenogenesis; carotenoid inhibitor; intermediate in synthesis of Vit A; RN given refers to cpd without isomeric designation; structure. beta-ionone : An ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4.		2.520iononeantioxidant;
fragrance
caffeic acid
trans-caffeic acid : The trans-isomer of caffeic acid.		2.2510caffeic acidgeroprotector;
mouse metabolite
D-fructopyranose
[no description available]		2.6620cyclic hemiketal;
D-fructose;
fructopyranose		sweetening agent
1,1-diphenyl-2-picrylhydrazyl
1,1-diphenyl-2-picrylhydrazyl: A diphenyl picrate; the ability to decolorize this stable radical indicates reactivity of tested compounds (Banda, Anal Chem 46:1772-7 1974)		2.1310
beta-proline
beta-proline: RN given refers to cpd without isomeric designation; structure given in first source		2.2110
sodium dodecyl sulfate
Sodium Dodecyl Sulfate: An anionic surfactant, usually a mixture of sodium alkyl sulfates, mainly the lauryl; lowers surface tension of aqueous solutions; used as fat emulsifier, wetting agent, detergent in cosmetics, pharmaceuticals and toothpastes; also as research tool in protein biochemistry.. sodium dodecyl sulfate : An organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate.		2.0610organic sodium saltdetergent;
protein denaturant
quercetin
[no description available]		2.13107-hydroxyflavonol;
pentahydroxyflavone		antibacterial agent;
antineoplastic agent;
antioxidant;
Aurora kinase inhibitor;
chelator;
EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor;
geroprotector;
phytoestrogen;
plant metabolite;
protein kinase inhibitor;
radical scavenger
linoleic acid
Linoleic Acid: A doubly unsaturated fatty acid, occurring widely in plant glycosides. It is an essential fatty acid in mammalian nutrition and is used in the biosynthesis of prostaglandins and cell membranes. (From Stedman, 26th ed). linoleic acid : An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry.		2.4720octadecadienoic acid;
omega-6 fatty acid		algal metabolite;
Daphnia galeata metabolite;
plant metabolite
2-hexenal, z-isomer
2-hexenal: product of lipid peroxidation in the rat liver; a green odor chemical; do not confuse with the hexabarbital synonym, hexenal; RN given refers to cpd without isomeric designation. 2-hexenal : A hexenal having the double bond at the 2-position.. (2E)-hexenal : A 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices.		2.5202-hexenalantibacterial agent;
flavouring agent;
plant metabolite
13-oxo-9,11-octadecadienoic acid
13-oxo-9,11-octadecadienoic acid: found in biological membranes oxygenated by the reticulocyte lipoxygenase. 13-oxo-9,11-octadecadienoic acid : An oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13.. 13-oxo-9E,11E-ODE : An oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13.		2.031013-oxo-9,11-octadecadienoic acid;
oxo fatty acid		metabolite
2,4-heptadienal
2,4-heptadienal: structure in first source. (E,E)-hepta-2,4-dienal : A heptadienal in which the two double bonds are located at positions 2 and 4 (the E,E-geoisomer).		2.0610heptadienalflavouring agent
2-nonenal, (trans)-isomer
2-nonenal: RN given refers to cpd without isomeric designation. non-2-enal : An enal consisting of non-2-ene having an oxo group at the 1-position.. (E)-non-2-enal : A monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1.		2.4620enal;
medium-chain fatty aldehyde;
monounsaturated fatty aldehyde		plant metabolite
4-hydroxy-2-nonenal
4-hydroxy-2-nonenal: cytotoxic product from peroxidation of liver microsomal lipids; RN given refers to cpd without isomeric designation. 4-hydroxynon-2-enal : An enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position.. 4-hydroxynonenal : A monounsaturated fatty aldehyde that is nonanal that has undergone dehydrogenation to introduce a double bond at any position in the aliphatic chain and in which a hydrogen at position 4 has been replaced by a hydroxy group.		2.08104-hydroxynon-2-enal;
4-hydroxynonenal
(2e)-decenal
(2E)-decenal: structure in first source. (2E)-dec-2-enal : A dec-2-enal in which the olefinic double bond has E configuration.		2.06102-decenalalarm pheromone;
mutagen;
nematicide
2,4-decadienal
(2E,4E)-deca-2,4-dienal : A polyunsaturated fatty aldehyde that is decanal which has undergone formal dehydrogenation to introduce trans- double bonds at the 2-3 and 4-5 positions. A product of lipid peroxidation in cell membranes and a component of cooking oil fumes.		2.7430polyunsaturated fatty aldehydeapoptosis inducer;
nematicide
1-monooleoyl-rac-glycerol
Peceol: lipid excipient containing readily dispersible mixture of mono- & diglycerides of oleic acid. 1-oleoylglycerol : A 1-monoglyceride where the acyl group is oleoyl.. monooleoylglycerol : A monoglyceride in which the acyl group is oleoyl with the position of acylation unspecified.		2.06101-acylglycerol 18:1;
monooleoylglycerol		plant metabolite
beta-bromostyrene
[no description available]		1.9610
malvin
malvin : An anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5.		2.0810
3-hexenylacetate
3-hexenylacetate: RN refers to (Z)-isomer		2.4520carboxylic ester
sulfur
Sulfur: An element that is a member of the chalcogen family. It has an atomic symbol S, atomic number 16, and atomic weight [32.059; 32.076]. It is found in the amino acids cysteine and methionine.		2.4920chalcogen;
nonmetal atom		macronutrient
beta-damascenone
beta-damascenone: from Ipomoea pes-caprea; RN given refers to cpd without isomeric designation; RN 23726-93-4 refers to beta-damascenone; structure given in first source. beta-damascenone : A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group.		2.7830apo carotenoid monoterpenoid;
cyclic monoterpene ketone;
enone		fragrance;
plant metabolite;
volatile oil component
cadinol
cadinol: from callus cultures of Chamomilla recutita (Asteraceae)		2.0810
4,5-epoxy-2-heptenal
[no description available]		2.0210enal
4-oxo-2-nonenal
4-oxo-2-nonenal: reacts with 2'-deoxyguanosine; a product of lipid peroxidation; structure in first source. (E)-4-oxonon-2-enal : The enal that is (E)-non-2-enal substituted with an oxo group at C-4.		2.0810enal;
enone		human metabolite
mocetinostat
mocetinostat: undergoing phase II clinical trials for treatment of cancer. mocetinostat : A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11).		2.3720aminopyrimidine;
benzamides;
pyridines;
secondary amino compound;
secondary carboxamide;
substituted aniline		antineoplastic agent;
apoptosis inducer;
autophagy inducer;
cardioprotective agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
hepatotoxic agent
ribose
ribopyranose : The pyranose form of ribose.		2.1110D-ribose;
ribopyranose
acebutolol
alpha-D-glucosyl-(1->4)-alpha-D-mannose : An alpha-D-glucosyl-(1->4)-D-mannopyranose in which the anomeric hydroxy group has alpha configuration.		2.1510alpha-D-glucosyl-(1->4)-D-mannopyranose
nad
NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety.		2.9240organophosphate oxoanioncofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite
chlorophyll a
Chlorophyll: Porphyrin derivatives containing magnesium that act to convert light energy in photosynthetic organisms.. chlorophyll : A family of magnesium porphyrins, defined by the presence of a fifth ring beyond the four pyrrole-like rings. The rings can have various side chains which usually include a long phytol chain.		3.4720chlorophyll;
methyl ester		cofactor
enzacamene
enzacamene: structure in first source; 4-MBC for short;		1.9610
methyl jasmonate
[no description available]		2.0610
heme
Heme: The color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins.. ferroheme : Any iron(II)--porphyrin coordination complex.. ferroheme b : Heme b in which the iron has oxidation state +2.. heme : A heme is any tetrapyrrolic chelate of iron.		2.0610
salicylates
Salicylates: The salts or esters of salicylic acids, or salicylate esters of an organic acid. Some of these have analgesic, antipyretic, and anti-inflammatory activities by inhibiting prostaglandin synthesis.. hydroxybenzoate : Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent.. salicylates : Any salt or ester arising from reaction of the carboxy group of salicylic acid, or any ester resulting from the condensation of the phenolic hydroxy group of salicylic acid with an organic acid.. salicylate : A monohydroxybenzoate that is the conjugate base of salicylic acid.		2.420monohydroxybenzoateplant metabolite
warfarin
Warfarin: An anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension, pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide.. warfarin : A racemate comprising equal amounts of (R)- and (S)-warfarin. Extensively used as both an anticoagulant drug and as a pesticide against rats and mice.. 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one : A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group.		1.9610benzenes;
hydroxycoumarin;
methyl ketone
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone: an interleukin-1beta converting enzyme (ICE)-like protease inhibitor		2.0610
allopurinol
Allopurinol: A XANTHINE OXIDASE inhibitor that decreases URIC ACID production. It also acts as an antimetabolite on some simpler organisms.. allopurinol : A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring.		2.0210nucleobase analogue;
organic heterobicyclic compound		antimetabolite;
EC 1.17.3.2 (xanthine oxidase) inhibitor;
gout suppressant;
radical scavenger
ConditionIndicatedRelationship StrengthStudiesTrials
Dermatitis, Contact, Phototoxic
[description not available]		03.1710
Benign Neoplasms
[description not available]		02.1510
Neoplasms
New abnormal growth of tissue. Malignant neoplasms show a greater degree of anaplasia and have the properties of invasion and metastasis, compared to benign neoplasms.		02.1510
Insect Bites
[description not available]		02.1710
Leishmaniasis, American
[description not available]		02.1710
Insect Bites and Stings
Bites and stings inflicted by insects.		02.1710
Leishmaniasis, Cutaneous
An endemic disease that is characterized by the development of single or multiple localized lesions on exposed areas of skin that typically ulcerate. The disease has been divided into Old and New World forms. Old World leishmaniasis is separated into three distinct types according to epidemiology and clinical manifestations and is caused by species of the L. tropica and L. aethiopica complexes as well as by species of the L. major genus. New World leishmaniasis, also called American leishmaniasis, occurs in South and Central America and is caused by species of the L. mexicana or L. braziliensis complexes.		02.1710
Fungal Diseases
[description not available]		02.2110
Mycoses
Diseases caused by FUNGI.		02.2110
Cancer of Liver
[description not available]		02.1310
Liver Neoplasms
Tumors or cancer of the LIVER.		02.1310
Necrosis
The death of cells in an organ or tissue due to disease, injury or failure of the blood supply.		02.0610
Encephalitis, West Nile Fever
[description not available]		02.0710
West Nile Fever
A mosquito-borne viral illness caused by the WEST NILE VIRUS, a FLAVIVIRUS and endemic to regions of Africa, Asia, and Europe. Common clinical features include HEADACHE; FEVER; maculopapular rash; gastrointestinal symptoms; and lymphadenopathy. MENINGITIS; ENCEPHALITIS; and MYELITIS may also occur. The disease may occasionally be fatal or leave survivors with residual neurologic deficits. (From Joynt, Clinical Neurology, 1996, Ch26, p13; Lancet 1998 Sep 5;352(9130):767-71)		02.0710
Allergic Contact Dermatitis
[description not available]		07.0310
Dermatitis, Allergic Contact
A contact dermatitis due to allergic sensitization to various substances. These substances subsequently produce inflammatory reactions in the skin of those who have acquired hypersensitivity to them as a result of prior exposure.		02.0310