| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
protocatechuic acid
protocatechuic acid: RN given refers to parent cpd; structure. 3,4-dihydroxybenzoic acid : A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. | 2.07 | 1 | 0 | catechols;
dihydroxybenzoic acid | antineoplastic agent;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor;
human xenobiotic metabolite;
plant metabolite |
4-hydroxybenzoic acid
4-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. | 2.07 | 1 | 0 | monohydroxybenzoic acid | algal 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. | 2.79 | 3 | 0 | monocarboxylic acid | antimicrobial 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. | 2.1 | 1 | 0 | aldehyde | carcinogenic 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 |
benzaldehyde
[no description available] | 2.1 | 1 | 0 | benzaldehydes | EC 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. | 2.07 | 1 | 0 | benzoic acids | algal 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 |
benzyl alcohol
Benzyl Alcohol: A colorless liquid with a sharp burning taste and slight odor. It is used as a local anesthetic and to reduce pain associated with LIDOCAINE injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutic aid, and in perfumery and flavoring.. hydroxytoluene : Any member of the class of toluenes carrying one or more hydroxy substituents.. benzyl alcohol : An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent.. aromatic alcohol : Any alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring.. aromatic primary alcohol : Any primary alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring. | 2.07 | 1 | 0 | benzyl alcohols | antioxidant;
fragrance;
metabolite;
solvent |
2,3-butylene glycol
2,3-butylene glycol: RN given refers to cpd without isomeric designation. butane-2,3-diol : A butanediol in which hydroxylation is at C-2 and C-3. | 2.03 | 1 | 0 | butanediol;
glycol;
secondary alcohol | |
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. | 2.5 | 2 | 0 | alkyl 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. | 2.47 | 2 | 0 | fatty acid 4:0;
straight-chain saturated fatty acid | human urinary metabolite;
Mycoplasma genitalium metabolite |
catechol
[no description available] | 2.43 | 2 | 0 | catechols | allelochemical;
genotoxin;
plant metabolite |
methane
Methane: The simplest saturated hydrocarbon. It is a colorless, flammable gas, slightly soluble in water. It is one of the chief constituents of natural gas and is formed in the decomposition of organic matter. (Grant & Hackh's Chemical Dictionary, 5th ed). methane : A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC). | 2.97 | 4 | 0 | alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound | bacterial metabolite;
fossil fuel;
greenhouse gas |
salicylic acid
Scalp: The outer covering of the calvaria. It is composed of several layers: SKIN; subcutaneous connective tissue; the occipitofrontal muscle which includes the tendinous galea aponeurotica; loose connective tissue; and the pericranium (the PERIOSTEUM of the SKULL). | 2.07 | 1 | 0 | monohydroxybenzoic acid | algal metabolite;
antifungal agent;
antiinfective agent;
EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor;
keratolytic drug;
plant hormone;
plant metabolite |
gallic acid
gallate : A trihydroxybenzoate that is the conjugate base of gallic acid. | 2.07 | 1 | 0 | trihydroxybenzoic acid | antineoplastic 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. | 2.71 | 3 | 0 | guaiacols | disinfectant;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
expectorant;
plant metabolite |
malic acid
malic acid : A 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group.. 2-hydroxydicarboxylic acid : Any dicarboxylic acid carrying a hydroxy group on the carbon atom at position alpha to the carboxy group. | 2.07 | 1 | 0 | 2-hydroxydicarboxylic acid;
C4-dicarboxylic acid | food acidity regulator;
fundamental metabolite |
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. | 7.59 | 2 | 0 | 2-hydroxy monocarboxylic acid | algal metabolite;
Daphnia magna metabolite |
formaldehyde
paraform: polymerized formaldehyde; RN given refers to parent cpd; used in root canal therapy | 7.7 | 3 | 0 | aldehyde;
one-carbon compound | allergen;
carcinogenic agent;
disinfectant;
EC 3.5.1.4 (amidase) inhibitor;
environmental contaminant;
Escherichia coli metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
glycerol
Moon: The natural satellite of the planet Earth. It includes the lunar cycles or phases, the lunar month, lunar landscapes, geography, and soil. | 2.15 | 1 | 0 | alditol;
triol | algal metabolite;
detergent;
Escherichia coli metabolite;
geroprotector;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
solvent |
hydrogen
Hydrogen: The first chemical element in the periodic table with atomic symbol H, and atomic number 1. Protium (atomic weight 1) is by far the most common hydrogen isotope. Hydrogen also exists as the stable isotope DEUTERIUM (atomic weight 2) and the radioactive isotope TRITIUM (atomic weight 3). Hydrogen forms into a diatomic molecule at room temperature and appears as a highly flammable colorless and odorless gas.. dihydrogen : An elemental molecule consisting of two hydrogens joined by a single bond. | 2.77 | 3 | 0 | elemental hydrogen;
elemental molecule;
gas molecular entity | antioxidant;
electron donor;
food packaging gas;
fuel;
human metabolite |
hydroquinone
[no description available] | 2.43 | 2 | 0 | benzenediol;
hydroquinones | antioxidant;
carcinogenic agent;
cofactor;
Escherichia coli metabolite;
human xenobiotic metabolite;
mouse metabolite;
skin lightening agent |
indole
[no description available] | 2.1 | 1 | 0 | indole;
polycyclic heteroarene | Escherichia coli metabolite |
methanol
Methanol: A colorless, flammable liquid used in the manufacture of FORMALDEHYDE and ACETIC ACID, in chemical synthesis, antifreeze, and as a solvent. Ingestion of methanol is toxic and may cause blindness.. primary alcohol : A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it.. methanol : The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. | 2.21 | 1 | 0 | alkyl alcohol;
one-carbon compound;
primary alcohol;
volatile organic compound | amphiprotic solvent;
Escherichia coli metabolite;
fuel;
human metabolite;
mouse metabolite;
Mycoplasma genitalium metabolite |
nickel
Nickel: A trace element with the atomic symbol Ni, atomic number 28, and atomic weight 58.69. It is a cofactor of the enzyme UREASE.. nickel ion : A nickel atom having a net electric charge.. nickel atom : Chemical element (nickel group element atom) with atomic number 28. | 2.31 | 1 | 0 | metal allergen;
nickel group element atom | epitope;
micronutrient |
niacin
Niacin: A water-soluble vitamin of the B complex occurring in various animal and plant tissues. It is required by the body for the formation of coenzymes NAD and NADP. It has PELLAGRA-curative, vasodilating, and antilipemic properties.. vitamin B3 : Any member of a group of vitamers that belong to the chemical structural class called pyridines that exhibit biological activity against vitamin B3 deficiency. Vitamin B3 deficiency causes a condition known as pellagra whose symptoms include depression, dermatitis and diarrhea. The vitamers include nicotinic acid and nicotinamide (and their ionized and salt forms).. nicotinic acid : A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. | 2.07 | 1 | 0 | pyridine alkaloid;
pyridinemonocarboxylic acid;
vitamin B3 | antidote;
antilipemic drug;
EC 3.5.1.19 (nicotinamidase) inhibitor;
Escherichia coli metabolite;
human urinary metabolite;
metabolite;
mouse metabolite;
plant metabolite;
vasodilator agent |
4-aminobenzoic acid
4-Aminobenzoic Acid: An aminobenzoic acid isomer that combines with pteridine and GLUTAMIC ACID to form FOLIC ACID. The fact that 4-aminobenzoic acid absorbs light throughout the UVB range has also resulted in its use as an ingredient in SUNSCREENS.. 4-ammoniobenzoate : A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid.. 4-aminobenzoic acid : An aminobenzoic acid in which the amino group is para to the carboxy group. | 2.39 | 2 | 0 | aminobenzoic acid;
aromatic amino-acid zwitterion | allergen;
Escherichia coli metabolite;
plant metabolite |
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. | 2.77 | 3 | 0 | long-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 |
phenol
[no description available] | 2.75 | 3 | 0 | phenols | antiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite |
phenylacetaldehyde
[no description available] | 2.1 | 1 | 0 | alpha-CH2-containing aldehyde;
phenylacetaldehydes | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
sulfuric acid
sulfuric acid : A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. | 2.43 | 2 | 0 | sulfur oxoacid | catalyst |
sulfur dioxide
Sulfur Dioxide: A highly toxic, colorless, nonflammable gas. It is used as a pharmaceutical aid and antioxidant. It is also an environmental air pollutant. | 2.01 | 1 | 0 | sulfur oxide | Escherichia coli metabolite;
food bleaching agent;
refrigerant |
thymine
[no description available] | 2.02 | 1 | 0 | pyrimidine nucleobase;
pyrimidone | Escherichia coli metabolite;
human metabolite;
mouse metabolite |
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 2.07 | 1 | 0 | methylbenzene;
toluenes;
volatile organic compound | cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent |
vanillin
Vanilla: A plant genus of the family ORCHIDACEAE that is the source of the familiar flavoring used in foods and medicines (FLAVORING AGENTS). | 2.46 | 2 | 0 | benzaldehydes;
monomethoxybenzene;
phenols | anti-inflammatory agent;
anticonvulsant;
antioxidant;
flavouring agent;
plant metabolite |
catechin
[no description available] | 2.07 | 1 | 0 | hydroxyflavan | |
1-anilino-8-naphthalenesulfonate
1-anilino-8-naphthalenesulfonate: RN given refers to parent cpd. 8-anilinonaphthalene-1-sulfonic acid : A naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. | 2.46 | 2 | 0 | aminonaphthalene;
naphthalenesulfonic acid | fluorescent probe |
2,2'-dipyridyl
2,2'-Dipyridyl: A reagent used for the determination of iron.. 2,2'-bipyridine : A bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. | 2.31 | 1 | 0 | bipyridine | chelator;
ferroptosis inhibitor |
decanoic acid
decanoate : A fatty acid anion 10:0 that is the conjugate base of decanoic acid.. decanoic acid : A C10, straight-chain saturated fatty acid. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
anti-inflammatory agent;
antibacterial agent;
human metabolite;
plant metabolite;
volatile oil component |
flucytosine
Flucytosine: A fluorinated cytosine analog that is used as an antifungal agent.. flucytosine : An organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. | 2.02 | 1 | 0 | aminopyrimidine;
nucleoside analogue;
organofluorine compound;
pyrimidine antifungal drug;
pyrimidone | prodrug |
fomepizole
Fomepizole: A pyrazole and competitive inhibitor of ALCOHOL DEHYDROGENASE that is used for the treatment of poisoning by ETHYLENE GLYCOL or METHANOL.. fomepizole : A member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. | 2.13 | 1 | 0 | pyrazoles | antidote;
EC 1.1.1.1 (alcohol dehydrogenase) inhibitor;
protective agent |
gemfibrozil
[no description available] | 2.13 | 1 | 0 | aromatic ether | antilipemic drug |
2-propanol
2-Propanol: An isomer of 1-PROPANOL. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic.. propan-2-ol : A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. | 2.21 | 1 | 0 | secondary alcohol;
secondary fatty alcohol | protic solvent |
urethane
[no description available] | 2.05 | 1 | 0 | carbamate ester | fungal metabolite;
mutagen |
2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2h-tetrazolium hydroxide
2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide: structure given in first source | 2.05 | 1 | 0 | | |
sucrose
Saccharum: A plant genus of the family POACEAE widely cultivated in the tropics for the sweet cane that is processed into sugar. | 2.11 | 1 | 0 | glycosyl glycoside | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
sweetening agent |
galactose
galactopyranose : The pyranose form of galactose. | 2.01 | 1 | 0 | D-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. | 2.03 | 1 | 0 | benzenes;
primary alcohol | Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite |
tyrosine
Tyrosine: A non-essential amino acid. In animals it is synthesized from PHENYLALANINE. It is also the precursor of EPINEPHRINE; THYROID HORMONES; and melanin.. tyrosine : An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. | 2.1 | 1 | 0 | amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
proteinogenic amino acid;
tyrosine | EC 1.3.1.43 (arogenate dehydrogenase) inhibitor;
fundamental metabolite;
micronutrient;
nutraceutical |
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. | 2.25 | 1 | 0 | amino 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 |
aniline
[no description available] | 6.93 | 1 | 0 | anilines;
primary arylamine | |
n-hexanal
[no description available] | 2.1 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human urinary metabolite |
cycloheximide
Cycloheximide: Antibiotic substance isolated from streptomycin-producing strains of Streptomyces griseus. It acts by inhibiting elongation during protein synthesis.. cycloheximide : A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. | 2.02 | 1 | 0 | antibiotic fungicide;
cyclic ketone;
dicarboximide;
piperidine antibiotic;
piperidones;
secondary alcohol | anticoronaviral agent;
bacterial metabolite;
ferroptosis inhibitor;
neuroprotective agent;
protein synthesis inhibitor |
valine
Valine: A branched-chain essential amino acid that has stimulant activity. It promotes muscle growth and tissue repair. It is a precursor in the penicillin biosynthetic pathway.. valine : A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group.. L-valine : The L-enantiomer of valine. | 7.61 | 2 | 0 | L-alpha-amino acid zwitterion;
L-alpha-amino acid;
proteinogenic amino acid;
pyruvate family amino acid;
valine | algal metabolite;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae 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. | 2.1 | 1 | 0 | erythrose 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 |
4-chlorobenzoic acid
4-chlorobenzoic acid: RN given refers to parent cpd. 4-chlorobenzoic acid : A monochlorobenzoic acid carrying a chloro substituent at position 4. | 2.05 | 1 | 0 | monochlorobenzoic acid | bacterial xenobiotic metabolite |
tetraethoxysilane
[no description available] | 2.06 | 1 | 0 | | |
acrylamide
[no description available] | 2.17 | 1 | 0 | acrylamides;
N-acylammonia;
primary carboxamide | alkylating agent;
carcinogenic agent;
Maillard reaction product;
mutagen;
neurotoxin |
acrylic acid
acrylic acid: RN given refers to parent cpd. acrylic acid : A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. | 7.01 | 1 | 0 | alpha,beta-unsaturated monocarboxylic acid | metabolite |
3-methyl-1,2-cyclopentanedione
cyclotene: product of sugar degradation | 2.15 | 1 | 0 | | |
rhodamine b
rhodamine B: RN & N1 from 9th CI Form Index; RN given refers to parent cpd; structure in Merck Index, 9th ed, #7973; TETRAETHYLRHODAMINE was see RHODAMINES 1975-93; use RHODAMINES to search TETRAETHYLRHODAMINE 1975-93. rhodamine B : An organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. | 2.21 | 1 | 0 | organic chloride salt;
xanthene dye | fluorescent probe;
fluorochrome;
histological dye |
phthalide
2-benzofuran-1(3H)-one : A gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group.. isobenzofuranone : A 2-benzofuran containing one or more oxo groups. | 7.25 | 1 | 0 | 2-benzofurans;
gamma-lactone | |
2-furoic acid
2-furoic acid: RN given refers to parent cpd. furoic acid : A monocarboxylic acid that consists of a furan ring having a single carboxylic acid group on any ring position and derivatives thereof.. 2-furoic acid : A furoic acid having the carboxylic acid group located at position 2. | 8.03 | 4 | 0 | furoic acid | bacterial xenobiotic metabolite;
human xenobiotic metabolite;
inhibitor;
plant metabolite;
Saccharomyces cerevisiae metabolite |
6-methylcoumarin
6-methylcoumarin: synthetic fragrance causing contact photoallergy. 6-methylcoumarin : A member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. | 1.99 | 1 | 0 | coumarins | allergen;
fragrance |
2-naphthoic acid
2-naphthoic acid: RN given refers to parent cpd. 2-naphthoic acid : A naphthoic acid that is naphthalene carrying a carboxy group at position 2. | 2.07 | 1 | 0 | naphthoic acid | mouse metabolite;
xenobiotic metabolite |
creosol
[no description available] | 2.01 | 1 | 0 | methoxybenzenes;
phenols | |
sulfosalicylic acid
5-sulfosalicylic acid : An arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5. | 7.41 | 1 | 0 | arenesulfonic acid;
benzoic acids;
phenols | metabolite |
tetrahydrofurfuryl alcohol
tetrahydrofurfuryl alcohol: RN given refers to parent cpd; structure. tetrahydrofurfuryl alcohol : A primary alcohol that is methanol in which one of the hydrogens of the methyl group has been replaced by a tetrahydrofuran-2-yl group. | 2.55 | 2 | 0 | oxolanes;
primary alcohol | protic solvent |
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. | 5.15 | 43 | 0 | aldehyde;
furans | Maillard reaction product;
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 | 1 | 0 | aromatic alcohol | mouse metabolite |
maleic anhydride
Maleic Anhydrides: Used in copolymerization reactions, in the Diels-Alder(diene)synthesis, in the preparation of resins, pharmaceuticals and agricultural chemicals. It is a powerful irritant and causes burns.. maleic anhydride : A cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid. | 2.17 | 1 | 0 | cyclic dicarboxylic anhydride;
furans | allergen |
tetrahydrofuran
oxolane : A cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. | 1.96 | 1 | 0 | cyclic ether;
oxolanes;
saturated organic heteromonocyclic parent;
volatile organic compound | polar aprotic solvent |
furan
furan : A monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31degreeC) colourless liquid. | 7.38 | 2 | 0 | furans;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | carcinogenic agent;
hepatotoxic agent;
Maillard reaction product |
benzoin
[no description available] | 2.07 | 1 | 0 | benzoins;
secondary alpha-hydroxy ketone | EC 3.1.1.1 (carboxylesterase) inhibitor |
vanillic acid
Vanillic Acid: A flavoring agent. It is the intermediate product in the two-step bioconversion of ferulic acid to vanillin. (J Biotechnol 1996;50(2-3):107-13).. vanillic acid : A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. | 2.07 | 1 | 0 | methoxybenzoic acid;
monohydroxybenzoic acid | plant metabolite |
hexanoic acid
hexanoic acid : A C6, straight-chain saturated fatty acid. | 2.47 | 2 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | human metabolite;
plant metabolite |
cyclopentane
Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution. | 3.88 | 3 | 0 | cycloalkane;
cyclopentanes;
volatile organic compound | non-polar solvent |
thiazoles
[no description available] | 2.06 | 1 | 0 | 1,3-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. | 2.45 | 2 | 0 | diazine;
pyrazines | Daphnia magna metabolite |
hydrazine
diamine : Any polyamine that contains two amino groups. | 6.93 | 1 | 0 | azane;
hydrazines | EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor |
2,4,6-trimethylphenol
[no description available] | 3.18 | 5 | 0 | hydroxytoluene | |
2-methylfuran
2-methylfuran : A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a methyl group. | 3.28 | 5 | 0 | furans;
volatile organic compound | flavouring agent;
fuel;
hepatotoxic agent;
human urinary metabolite;
plant metabolite |
ethyl levulinate
ethyl levulinate: structure in first source | 2.5 | 2 | 0 | oxo carboxylic acid | |
levulinic acid
levulinic acid: inhibits 5-aminolevulinic acid dehydratase; RN given refers to parent cpd; structure in Merck Index, 9th ed, #5316. 4-oxopentanoic acid : An oxopentanoic acid with the oxo group in the 4-position. | 2.78 | 3 | 0 | oxopentanoic acid;
straight-chain saturated fatty acid | plant metabolite |
5-methyl-2-furfural
5-methyl-2-furfural: RN given refers to cpd with locants as specified | 2.4 | 2 | 0 | aldehyde;
furans | EC 2.2.1.6 (acetolactate synthase) inhibitor;
flavouring agent;
human metabolite;
Maillard reaction product |
2,5-dimethylfuran
2,5-dimethylfuran: metabolite of n-hexane. 2,5-dimethylfuran : A member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by methyl groups. | 7.13 | 1 | 0 | furans | antifungal agent;
bacterial metabolite;
fuel;
fumigant;
human urinary metabolite;
Maillard reaction product;
plant metabolite |
4-phenoxyphenol
[no description available] | 2.1 | 1 | 0 | phenoxyphenol | |
2'-deoxyadenosine
2'-deoxyformycin A: RN not in Chemline 9/85; RN and structure given in first source | 2.06 | 1 | 0 | purine 2'-deoxyribonucleoside;
purines 2'-deoxy-D-ribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
2-acetylfuran
2-acetylfuran : A furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). | 2.17 | 1 | 0 | aromatic ketone;
furans;
methyl ketone | |
potassium hydroxide
potassium hydroxide: RN given refers to cpd with MF of K-OH | 2.11 | 1 | 0 | alkali metal hydroxide | |
orange g
orange G : An organic sodium salt that is the disodium salt of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is often combined with other yellow dyes in alcoholic solution to stain erythrocytes in trichrome methods, and is used for demonstrating cells in the pancreas and pituitary. | 2.21 | 1 | 0 | | |
fucose
Fucose: A six-member ring deoxysugar with the chemical formula C6H12O5. It lacks a hydroxyl group on the carbon at position 6 of the molecule.. L-fucopyranose : The pyranose form of L-fucose.. fucose : Any deoxygalactose that is deoxygenated at the 6-position. | 2.01 | 1 | 0 | fucopyranose;
L-fucose | Escherichia coli metabolite;
mouse metabolite |
stavudine
Stavudine: A dideoxynucleoside analog that inhibits reverse transcriptase and has in vitro activity against HIV.. stavudine : A nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase | 2.02 | 1 | 0 | dihydrofuran;
nucleoside analogue;
organic molecular entity | antimetabolite;
antiviral agent;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor |
2-ethylfuran
2-ethylfuran: structure in first source. 2-ethylfuran : A member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. | 2.17 | 1 | 0 | furans;
volatile organic compound | bacterial metabolite;
fragrance;
Maillard reaction product;
plant metabolite |
methional
[no description available] | 2.15 | 1 | 0 | aliphatic sulfide | prostaglandin 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. | 2.1 | 1 | 0 | alkenyl alcohol;
medium-chain fatty alcohol | antimicrobial agent;
fungal metabolite;
insect attractant;
volatile oil component |
mannose
mannopyranose : The pyranose form of mannose. | 2.01 | 1 | 0 | D-aldohexose;
D-mannose;
mannopyranose | metabolite |
2-pentylfuran
2-pentylfuran: structure in first source. 2-pentylfuran : A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a pentyl group. It is found in many heat-processed foods and drinks. | 2.17 | 1 | 0 | furans | Aspergillus metabolite;
bacterial metabolite;
flavouring agent;
human urinary metabolite;
insect repellent;
plant growth stimulator;
volatile oil component |
carbonates
Carbonates: Salts or ions of the theoretical carbonic acid, containing the radical CO2(3-). Carbonates are readily decomposed by acids. The carbonates of the alkali metals are water-soluble; all others are insoluble. (From Grant & Hackh's Chemical Dictionary, 5th ed). carbonates : Organooxygen compounds that are salts or esters of carbonic acid, H2CO3. | 2.15 | 1 | 0 | carbon oxoanion | |
dysprosium
Dysprosium: An element of the rare earth family that has the atomic symbol Dy, atomic number 66, and atomic weight 162.50. Dysprosium is a silvery metal used primarily in the form of various salts. | 2.05 | 1 | 0 | f-block element atom;
lanthanoid atom | |
niobium
Niobium: A metal element atomic number 41, atomic weight 92.906, symbol Nb. | 2.1 | 1 | 0 | vanadium group element atom | |
palladium
Palladium: A chemical element having an atomic weight of 106.4, atomic number of 46, and the symbol Pd. It is a white, ductile metal resembling platinum, and following it in abundance and importance of applications. It is used in dentistry in the form of gold, silver, and copper alloys.. palladium : Chemical element (nickel group element atom) with atomic number 46. | 2.08 | 1 | 0 | metal allergen;
nickel group element atom;
platinum group metal atom | |
zirconium
Zirconium: A rather rare metallic element with atomic number 40, atomic weight 91.224, and symbol Zr. | 2.41 | 1 | 0 | titanium group element atom | |
deuterium oxide
Deuterium Oxide: The isotopic compound of hydrogen of mass 2 (deuterium) with oxygen. (From Grant & Hackh's Chemical Dictionary, 5th ed) It is used to study mechanisms and rates of chemical or nuclear reactions, as well as biological processes. | 1.99 | 1 | 0 | deuterated compound;
water | NMR solvent |
chlorine dioxide
chlorine dioxide: equal or superior to chlorine when used as wastewater disinfectant | 7.03 | 1 | 0 | chlorine dioxide | |
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. | 2.31 | 1 | 0 | benzenes;
phenyl acetates | |
4-ethylphenol
4-ethylphenol: RN given refers to parent cpd. 4-ethylphenol : A member of the class of phenols carrying an ethyl substituent at position 4. | 2.01 | 1 | 0 | phenols | fungal xenobiotic metabolite |
nonanal
nonanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. | 2.1 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human metabolite;
plant metabolite |
pregnanolone
Pregnanolone: A pregnane found in the urine of pregnant women and sows. It has anesthetic, hypnotic, and sedative properties.. 3alpha-hydroxy-5beta-pregnan-20-one : The 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. | 2.05 | 1 | 0 | 3-hydroxy-5beta-pregnan-20-one;
3alpha-hydroxy steroid | human metabolite;
intravenous anaesthetic;
sedative |
azides
Azides: Organic or inorganic compounds that contain the -N3 group.. azide : Any nitrogen molecular entity containing the group -N3. | 2.51 | 2 | 0 | pseudohalide anion | mitochondrial respiratory-chain inhibitor |
zidovudine
Zidovudine: A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by an azido group. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA during reverse transcription. It improves immunologic function, partially reverses the HIV-induced neurological dysfunction, and improves certain other clinical abnormalities associated with AIDS. Its principal toxic effect is dose-dependent suppression of bone marrow, resulting in anemia and leukopenia.. zidovudine : A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. | 2.02 | 1 | 0 | azide;
pyrimidine 2',3'-dideoxyribonucleoside | antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor |
vanillyl alcohol
vanillyl alcohol: structure. vanillyl alcohol : A monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. | 2.07 | 1 | 0 | benzyl alcohols;
guaiacols | plant metabolite |
trifluoromethanesulfonic acid
trifluoromethanesulfonic acid: deblocking reagent for peptide synthesis; RN given refers to parent cpd. triflic acid : A one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. | 2.05 | 1 | 0 | one-carbon compound;
perfluoroalkanesulfonic acid | |
4-ethylguaiacol
4-ethylguaiacol: a constituent of wood creosote; suppresses intestinal smooth muscle contraction | 2.01 | 1 | 0 | methoxybenzenes;
phenols | |
metaperiodate
Periodic Acid: A strong oxidizing agent. | 2.11 | 1 | 0 | iodine oxoacid | |
4-nitrobenzylthioinosine
4-nitrobenzylthioinosine: inhibitor of nucleoside transport; acts on ENT1 | 2.05 | 1 | 0 | purine nucleoside | |
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. | 2.1 | 1 | 0 | 1,2,3-triazole | |
4-benzoylbenzoic acid
4-carboxybenzophenone: a photosensitizer agent | 2.08 | 1 | 0 | | |
irgarol 1051
irgarol 1051: a booster biocide; structure given in first source. irgarol 1051 : A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6. | 2.03 | 1 | 0 | aryl sulfide;
cyclopropanes;
diamino-1,3,5-triazine | antifouling biocide;
environmental contaminant;
xenobiotic |
fosthiazate
fosthiazate: structure in first source | 2.47 | 2 | 0 | organic phosphonate;
organothiophosphate insecticide;
phosphonic ester | agrochemical;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
nematicide |
hydrobenzoin
hydrobenzoin: structure in first source | 2.07 | 1 | 0 | ethanediol | |
2-hydroxyterephthalic acid
2-hydroxyterephthalic acid: C8-H6-O5; structure in first source | 2.08 | 1 | 0 | | |
cobalt
Cobalt: A trace element that is a component of vitamin B12. It has the atomic symbol Co, atomic number 27, and atomic weight 58.93. It is used in nuclear weapons, alloys, and pigments. Deficiency in animals leads to anemia; its excess in humans can lead to erythrocytosis.. cobalt(1+) : A monovalent inorganic cation obtained from cobalt.. cobalt atom : A cobalt group element atom that has atomic number 27. | 7.11 | 1 | 0 | cobalt group element atom;
metal allergen | micronutrient |
fullerene c60
Fullerenes: A polyhedral CARBON structure composed of around 60-80 carbon atoms in pentagon and hexagon configuration. They are named after Buckminster Fuller because of structural resemblance to geodesic domes. Fullerenes can be made in high temperature such as arc discharge in an inert atmosphere.. fullerene : A compound composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings. The term has been broadened to include any closed cage structure consisting entirely of three-coordinate carbon atoms. | 2.77 | 3 | 0 | fullerene | geroprotector |
xylose
xylopyranose: structure in first source | 2.72 | 3 | 0 | D-xylose | |
hydroxyl radical
Hydroxyl Radical: The univalent radical OH. Hydroxyl radical is a potent oxidizing agent. | 2.78 | 3 | 0 | oxygen hydride;
oxygen radical;
reactive oxygen species | |
singlet oxygen
Singlet Oxygen: An excited state of molecular oxygen generated photochemically or chemically. Singlet oxygen reacts with a variety of biological molecules such as NUCLEIC ACIDS; PROTEINS; and LIPIDS; causing oxidative damages. | 9.13 | 15 | 0 | chalcogen;
monoatomic oxygen;
nonmetal atom | macronutrient |
metaperiodate
metaperiodate: RN given refers to periodic acid, Na salt; structure. periodate : A monovalent inorganic anion obtained by deprotonation of periodic acid. | 2.11 | 1 | 0 | iodine oxoanion;
monovalent inorganic anion | |
lignin
Lignin: The most abundant natural aromatic organic polymer found in all vascular plants. Lignin together with cellulose and hemicellulose are the major cell wall components of the fibers of all wood and grass species. Lignin is composed of coniferyl, p-coumaryl, and sinapyl alcohols in varying ratios in different plant species. (From Merck Index, 11th ed). lignin : A polyphenylpropanoid derived from three monolignol monomers: trans-p-coumaryl alcohol, coniferol and trans-sinapyl alcohol. There is extensive cross-linking and no defined primary structure. | 8.16 | 5 | 0 | | |
(+)-epicatechin
(+)-epicatechin : A catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2S,3S-stereoisomer). | 2.07 | 1 | 0 | catechin;
polyphenol | cyclooxygenase 1 inhibitor;
plant metabolite |
glucopyranosylamine
glucopyranosylamine: structure given in first source | 2.01 | 1 | 0 | | |
5-hydroxymethylfurfural
5-hydroxymethylfurfural: has antisickling activity; HMF is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. 5-hydroxymethylfurfural : A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. | 3.88 | 11 | 0 | arenecarbaldehyde;
furans;
primary alcohol | indicator;
Maillard reaction product |
benzofurans
Benzofurans: Compounds that contain a BENZENE ring fused to a furan ring. | 2.25 | 1 | 0 | | |
glucosamine
D-glucosamine : An amino sugar whose structure comprises D-glucose having an amino substituent at position 2.. 2-amino-2-deoxy-D-glucopyranose : A D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2. | 2.01 | 1 | 0 | D-glucosamine | Escherichia coli metabolite;
geroprotector;
mouse metabolite |
cellulase
Cellulase: An endocellulase with specificity for the hydrolysis of 1,4-beta-glucosidic linkages in CELLULOSE, lichenin, and cereal beta-glucans.. beta-cellotriose : A cellotriose with a beta-configuration at the anomeric position. | 2.01 | 1 | 0 | cellotriose | |
pulegone
pulegone: component of peppermint oil; RN given refers to cpd without isomeric designation; structure in Merck. (+)-pulegone : The (5R)-enantiomer of p-menth-4(8)-en-3-one. | 2.03 | 1 | 0 | p-menth-4(8)-en-3-one | |
ferulic acid
ferulate : A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. | 2.07 | 1 | 0 | ferulic acids | anti-inflammatory agent;
antioxidant;
apoptosis inhibitor;
cardioprotective agent;
MALDI matrix material;
plant metabolite |
elvucitabine
[no description available] | 2.02 | 1 | 0 | | |
riboflavin
vitamin B2 : Any member of a group of vitamers that belong to the chemical structural class called flavins that exhibit biological activity against vitamin B2 deficiency. Symptoms associated with vitamin B2 deficiency include glossitis, seborrhea, angular stomaitis, cheilosis and photophobia. The vitamers include riboflavin and its phosphate derivatives (and includes their salt, ionised and hydrate forms). | 2.06 | 1 | 0 | flavin;
vitamin B2 | anti-inflammatory agent;
antioxidant;
cofactor;
Escherichia coli metabolite;
food colouring;
fundamental metabolite;
human urinary metabolite;
mouse metabolite;
photosensitizing agent;
plant metabolite |
potassium periodate
[no description available] | 2.11 | 1 | 0 | | |
trans-4-coumaric acid
hydroxycinnamic acid : Any member of the class of cinnamic acids carrying one or more hydroxy substituents.. trans-4-coumaric acid : The trans-isomer of 4-coumaric acid.. 4-coumaric acid : A coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. | 2.07 | 1 | 0 | 4-coumaric acid | food component;
mouse metabolite;
plant metabolite |
sorbic acid
Sorbic Acid: Mold and yeast inhibitor. Used as a fungistatic agent for foods, especially cheeses.. (2E,4E)-hexa-2,4-dienoic acid : A sorbic acid having trans-double bonds at positions 2 and 4; a food preservative that can induce cutaneous vasodilation and stinging upon topical application to humans. It is the most thermodynamically stable of the four possible geometric isomers possible, as well as the one with the highest antimicrobial activity.. sorbic acid : A hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring. | 2.8 | 3 | 0 | alpha,beta-unsaturated monocarboxylic acid;
sorbic acid | |
thioinosine
Thioinosine: Sulfhydryl analog of INOSINE that inhibits nucleoside transport across erythrocyte plasma membranes, and has immunosuppressive properties. It has been used similarly to MERCAPTOPURINE in the treatment of leukemia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p503) | 2.05 | 1 | 0 | | |
caffeic acid
trans-caffeic acid : The trans-isomer of caffeic acid. | 2.07 | 1 | 0 | caffeic acid | geroprotector;
mouse metabolite |
coniferyl alcohol
coniferyl alcohol: structure. coniferol : A phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. | 2 | 1 | 0 | guaiacols;
phenylpropanoid | animal metabolite;
monolignol;
mouse metabolite;
pheromone;
plant metabolite;
volatile oil component |
chlorogenic acid
caffeoylquinic acid: Antiviral Agent; structure in first source. chlorogenate : A monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. | 2.07 | 1 | 0 | cinnamate ester;
tannin | food component;
plant metabolite |
D-fructopyranose
[no description available] | 2.07 | 1 | 0 | cyclic hemiketal;
D-fructose;
fructopyranose | sweetening agent |
nadp
[no description available] | 2.52 | 2 | 0 | | |
laccase
Laccase: A copper-containing oxidoreductase enzyme that catalyzes the oxidation of 4-benzenediol to 4-benzosemiquinone. It also has activity towards a variety of O-quinols and P-quinols. It primarily found in FUNGI and is involved in LIGNIN degradation, pigment biosynthesis and detoxification of lignin-derived products. | 7.6 | 1 | 0 | | |
dinoprostone
prostaglandin E2 : Prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. | 2.07 | 1 | 0 | prostaglandins E | human metabolite;
mouse metabolite;
oxytocic |
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. | 2.1 | 1 | 0 | octadecadienoic acid;
omega-6 fatty acid | algal metabolite;
Daphnia galeata metabolite;
plant metabolite |
rutin
Hydroxyethylrutoside: Monohydroxyethyl derivative of rutin. Peripheral circulation stimulant used in treatment of venous disorders. | 2.07 | 1 | 0 | disaccharide derivative;
quercetin O-glucoside;
rutinoside;
tetrahydroxyflavone | antioxidant;
metabolite |
genistein
[no description available] | 2.07 | 1 | 0 | 7-hydroxyisoflavones | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
geroprotector;
human urinary metabolite;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor |
daidzein
[no description available] | 2.07 | 1 | 0 | 7-hydroxyisoflavones | antineoplastic agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
phytoestrogen;
plant metabolite |
cinnamyl alcohol
cinnamyl alcohol: RN given refers to parent cpd without isomeric designation. (E)-cinnamyl alcohol : The E (trans) stereoisomer of cinnamyl alcohol.. cinnamyl alcohol : A primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). | 2.03 | 1 | 0 | cinnamyl alcohol | plant metabolite |
7,8-dimethylalloxazine
7,8-dimethylalloxazine: structure. 7,8-dimethylisoalloxazine : A 7,8-dimethylbenzo[g]pteridine-2,4-dione that is isoalloxazine substituted by methyl groups at positions 7 and 8.. lumichrome : A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. | 2.06 | 1 | 0 | 7,8-dimethylbenzo[g]pteridine-2,4-dione | plant metabolite |
aluminum
Aluminum: A metallic element that has the atomic number 13, atomic symbol Al, and atomic weight 26.98. | 7.83 | 3 | 0 | boron group element atom;
elemental aluminium;
metal atom | |
bismuth
Bismuth: A metallic element that has the atomic symbol Bi, and atomic number 83. Its principal isotope is Bismuth 209. | 2.08 | 1 | 0 | metal atom;
pnictogen | |
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. | 2.1 | 1 | 0 | chalcogen;
nonmetal atom | macronutrient |
cysteine
Cysteine: A thiol-containing non-essential amino acid that is oxidized to form CYSTINE.. L-cysteinium : The L-enantiomer of cysteinium.. cysteine : A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. | 2.31 | 1 | 0 | cysteinium | fundamental metabolite |
silicon
Silicon: A trace element that constitutes about 27.6% of the earth's crust in the form of SILICON DIOXIDE. It does not occur free in nature. Silicon has the atomic symbol Si, atomic number 14, and atomic weight [28.084; 28.086]. | 2.07 | 1 | 0 | carbon group element atom;
metalloid atom;
nonmetal atom | |
2',3',4',5'-tetraacetylriboflavin
[no description available] | 2.06 | 1 | 0 | | |
zeolites
[no description available] | 2.75 | 3 | 0 | | |
(S)-Isosclerone
[no description available] | 2 | 1 | 0 | tetralins | |
oxadiazoles
Oxadiazoles: Compounds containing five-membered heteroaromatic rings containing two carbons, two nitrogens, and one oxygen atom which exist in various regioisomeric forms. | 2.05 | 1 | 0 | | |
nad
NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. | 2.96 | 4 | 0 | organophosphate oxoanion | cofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite |
tannins
Tannins: Polyphenolic compounds with molecular weights of around 500-3000 daltons and containing enough hydroxyl groups (1-2 per 100 MW) for effective cross linking of other compounds (ASTRINGENTS). The two main types are HYDROLYZABLE TANNINS and CONDENSED TANNINS. Historically, the term has applied to many compounds and plant extracts able to render skin COLLAGEN impervious to degradation. The word tannin derives from the Celtic word for OAK TREE which was used for leather processing. | 2.31 | 1 | 0 | | |
cellulose
DEAE-Cellulose: Cellulose derivative used in chromatography, as ion-exchange material, and for various industrial applications. | 2.41 | 2 | 0 | glycoside | |
ascorbic acid
Ascorbic Acid: A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant.. L-ascorbic acid : The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.. L-ascorbate : The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants.. vitamin C : Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms. | 2.21 | 1 | 0 | ascorbic acid;
vitamin C | coenzyme;
cofactor;
flour treatment agent;
food antioxidant;
food colour retention agent;
geroprotector;
plant metabolite;
skin lightening agent |
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. | 2.41 | 1 | 0 | monohydroxybenzoate | plant 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. | 1.99 | 1 | 0 | benzenes;
hydroxycoumarin;
methyl ketone | |
phytoestrogens
Phytoestrogens: Compounds derived from plants, primarily ISOFLAVONES that mimic or modulate endogenous estrogens, usually by binding to ESTROGEN RECEPTORS. | 2.07 | 1 | 0 | | |
guanine
[no description available] | 2.02 | 1 | 0 | 2-aminopurines;
oxopurine;
purine nucleobase | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
aprepitant
Aprepitant: A morpholine neurokinin-1 (NK1) receptor antagonist that is used in the management of nausea and vomiting caused by DRUG THERAPY, and for the prevention of POSTOPERATIVE NAUSEA AND VOMITING.. aprepitant : A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. | 3.18 | 1 | 0 | (trifluoromethyl)benzenes;
cyclic acetal;
morpholines;
triazoles | antidepressant;
antiemetic;
neurokinin-1 receptor antagonist;
peripheral nervous system drug;
substance P receptor antagonist |