| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
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. | 2.13 | 1 | 0 | amino acid zwitterion;
gamma-amino acid;
monocarboxylic acid | human metabolite;
neurotransmitter;
Saccharomyces cerevisiae metabolite;
signalling molecule |
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. | 2.07 | 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 |
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H). | 2.02 | 1 | 0 | ketone body;
methyl ketone;
propanones;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent |
benzaldehyde
[no description available] | 2.48 | 2 | 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 |
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. | 2.04 | 1 | 0 | benzyl alcohols | antioxidant;
fragrance;
metabolite;
solvent |
butyraldehyde
[no description available] | 2.41 | 2 | 0 | butanals | biomarker;
Escherichia coli metabolite;
mouse metabolite |
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. | 2.06 | 1 | 0 | fatty acid 4:0;
straight-chain saturated fatty acid | human urinary metabolite;
Mycoplasma genitalium 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). | 2.05 | 1 | 0 | alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound | bacterial metabolite;
fossil fuel;
greenhouse gas |
octane
Octanes: Eight-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. octane : A straight chain alkane composed of 8 carbon atoms. | 2.71 | 3 | 0 | alkane | xenobiotic |
octanoic acid
octanoic acid: RN given refers to parent cpd; structure in Merck Index, 9th ed, #1764. octanoic acid : A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | antibacterial agent;
Escherichia coli metabolite;
human 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. | 2.05 | 1 | 0 | alpha-CH2-containing aldehyde;
propanals | Escherichia coli 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. | 2.31 | 1 | 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 | 2.21 | 1 | 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 |
histamine
[no description available] | 2.04 | 1 | 0 | aralkylamino compound;
imidazoles | human metabolite;
mouse metabolite;
neurotransmitter |
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. | 2.05 | 1 | 0 | elemental hydrogen;
elemental molecule;
gas molecular entity | antioxidant;
electron donor;
food packaging gas;
fuel;
human metabolite |
methylmercaptan
methylmercaptan: intermediate in the manufacturing of jet fuels, pesticides, fungicides, plastics, synthesis of methionine; odor may cause nausea; narcotic in high concentrations; depresses urea biosynthesis; RN given refers to parent cpd; structure | 2.08 | 1 | 0 | alkanethiol | human metabolite;
Saccharomyces cerevisiae metabolite |
1-octanol
1-Octanol: A colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). octan-1-ol : An octanol carrying the hydroxy group at position 1. | 2.44 | 2 | 0 | octanol;
primary alcohol | antifungal agent;
bacterial metabolite;
fuel additive;
kairomone;
plant metabolite |
propylene glycol
Propylene Glycol: A clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations.. propane-1,2-diol : The simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. | 2.13 | 1 | 0 | glycol;
propane-1,2-diols | allergen;
human xenobiotic metabolite;
mouse metabolite;
protic solvent |
sulfuric acid
sulfuric acid : A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. | 2.04 | 1 | 0 | sulfur oxoacid | catalyst |
urea
pseudourea: clinical use; structure. isourea : A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives. | 2.13 | 1 | 0 | isourea;
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). | 2.05 | 1 | 0 | benzaldehydes;
monomethoxybenzene;
phenols | anti-inflammatory agent;
anticonvulsant;
antioxidant;
flavouring agent;
plant metabolite |
2-cyclooctyl-2-hydroxyethylamine
2-cyclooctyl-2-hydroxyethylamine: RN given refers to parent cpd | 1.96 | 1 | 0 | | |
cimetidine
Cimetidine: A histamine congener, it competitively inhibits HISTAMINE binding to HISTAMINE H2 RECEPTORS. Cimetidine has a range of pharmacological actions. It inhibits GASTRIC ACID secretion, as well as PEPSIN and GASTRIN output.. cimetidine : A member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. | 2.04 | 1 | 0 | aliphatic sulfide;
guanidines;
imidazoles;
nitrile | adjuvant;
analgesic;
anti-ulcer drug;
H2-receptor antagonist;
P450 inhibitor |
eucalyptol
[no description available] | 2.52 | 2 | 0 | | |
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 |
ethacrynic acid
Ethacrynic Acid: A compound that inhibits symport of sodium, potassium, and chloride primarily in the ascending limb of Henle, but also in the proximal and distal tubules. This pharmacological action results in excretion of these ions, increased urinary output, and reduction in extracellular fluid. This compound has been classified as a loop or high ceiling diuretic.. etacrynic acid : An aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. | 1.98 | 1 | 0 | aromatic ether;
aromatic ketone;
dichlorobenzene;
monocarboxylic acid | EC 2.5.1.18 (glutathione transferase) inhibitor;
ion transport inhibitor;
loop diuretic |
glutaral
Glutaral: One of the protein CROSS-LINKING REAGENTS that is used as a disinfectant for sterilization of heat-sensitive equipment and as a laboratory reagent, especially as a fixative.. glutaraldehyde : A dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5. | 2.05 | 1 | 0 | dialdehyde | cross-linking reagent;
disinfectant;
fixative |
guanidine
Guanidine: A strong organic base existing primarily as guanidium ions at physiological pH. It is found in the urine as a normal product of protein metabolism. It is also used in laboratory research as a protein denaturant. (From Martindale, the Extra Pharmacopoeia, 30th ed and Merck Index, 12th ed) It is also used in the treatment of myasthenia and as a fluorescent probe in HPLC.. guanidine : An aminocarboxamidine, the parent compound of the guanidines. | 2.13 | 1 | 0 | carboxamidine;
guanidines;
one-carbon compound | |
hexobarbital
Hexobarbital: A barbiturate that is effective as a hypnotic and sedative.. hexobarbital : A member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups. | 2 | 1 | 0 | barbiturates | |
lauric acid
dodecanoic acid : A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
antibacterial agent;
plant metabolite |
patulin
Patulin: 4-Hydroxy-4H-furo(3,2-c)pyran-2(6H)-one. A mycotoxin produced by several species of Aspergillus and Penicillium. It is found in unfermented apple and grape juice and field crops. It has antibiotic properties and has been shown to be carcinogenic and mutagenic and causes chromosome damage in biological systems.. patulin : A furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. | 2.08 | 1 | 0 | furopyran;
gamma-lactone;
lactol | antimicrobial agent;
Aspergillus metabolite;
carcinogenic agent;
mutagen;
mycotoxin;
Penicillium metabolite |
aspartic acid
Aspartic Acid: One of the non-essential amino acids commonly occurring in the L-form. It is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter.. aspartic acid : An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent. L-aspartic acid : The L-enantiomer of aspartic acid. | 2 | 1 | 0 | aspartate family amino acid;
aspartic acid;
L-alpha-amino acid;
proteinogenic amino acid | Escherichia coli metabolite;
mouse metabolite;
neurotransmitter |
lysine
Lysine: An essential amino acid. It is often added to animal feed.. lysine : A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6.. L-lysine : An L-alpha-amino acid; the L-isomer of lysine. | 2 | 1 | 0 | aspartate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
lysine;
organic molecular entity;
proteinogenic amino acid | algal metabolite;
anticonvulsant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite |
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. | 2.07 | 1 | 0 | alkenyl isothiocyanate;
isothiocyanate | antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
lachrymator;
metabolite |
sucrose
Saccharum: A plant genus of the family POACEAE widely cultivated in the tropics for the sweet cane that is processed into sugar. | 2.42 | 2 | 0 | glycosyl glycoside | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
sweetening agent |
n-hexanal
[no description available] | 4.28 | 17 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human urinary metabolite |
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. | 3 | 4 | 0 | monoterpenoid;
tertiary alcohol | antimicrobial agent;
fragrance;
plant metabolite;
volatile oil component |
isobutyraldehyde
isobutyraldehyde : A member of the class of propanals that is propanal substituted by a methyl group at position 2. | 2.31 | 1 | 0 | 2-methyl-branched fatty aldehyde;
propanals | Saccharomyces cerevisiae metabolite |
thymol
Thymol: A phenol obtained from thyme oil or other volatile oils used as a stabilizer in pharmaceutical preparations, and as an antiseptic (antibacterial or antifungal) agent.. thymol : A phenol that is a natural monoterpene derivative of cymene. | 2.05 | 1 | 0 | monoterpenoid;
phenols | volatile oil component |
2-methylbutanal
2-methylbutanal: structure in first source. 2-methylbutanal : A methylbutanal in which the methyl substituent is at position 2. | 2.31 | 1 | 0 | 2-methyl-branched fatty aldehyde;
methylbutanal | plant metabolite;
Saccharomyces cerevisiae metabolite;
volatile oil component |
4-butyrolactone
4-Butyrolactone: One of the FURANS with a carbonyl thereby forming a cyclic lactone. It is an endogenous compound made from gamma-aminobutyrate and is the precursor of gamma-hydroxybutyrate. It is also used as a pharmacological agent and solvent.. tetrahydrofuranone : Any oxolane having an oxo- substituent at any position on the tetrahydrofuran ring.. gamma-butyrolactone : A butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. | 2.1 | 1 | 0 | butan-4-olide | metabolite;
neurotoxin |
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. | 2.04 | 1 | 0 | aromatic alcohol | mouse metabolite |
acetophenone
acetophenone : A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. | 2.04 | 1 | 0 | acetophenones | animal metabolite;
photosensitizing agent;
xenobiotic |
4-cymene
4-cymene: structure. p-cymene : A monoterpene that is toluene substituted by an isopropyl group at position 4. | 2.21 | 1 | 0 | monoterpene;
toluenes | human urinary metabolite;
plant metabolite;
volatile oil component |
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. | 2.04 | 1 | 0 | styrenes;
vinylarene;
volatile organic compound | mouse metabolite;
mutagen;
plant metabolite |
4-anisidine
4-anisidine: RN given refers to parent cpd. p-anisidine : A substituted aniline that is aniline in which the hydrogen para to the amino group has been replaced by a methoxy group. It is used as a reagent for the detection of oxidation products such as aldehydes and ketones in fats and oils. | 2.17 | 1 | 0 | methoxybenzenes;
primary amino compound;
substituted aniline | genotoxin;
reagent |
acrolein
[no description available] | 2.45 | 2 | 0 | enal | herbicide;
human xenobiotic metabolite;
toxin |
2-methylpentane
Hexanes: Six-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives. Various polyneuropathies are caused by hexane poisoning. | 2.07 | 1 | 0 | alkane | |
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. | 2.82 | 3 | 0 | cyclohexanols;
secondary alcohol | solvent |
cyclohexanone
[no description available] | 2.41 | 2 | 0 | cyclohexanones | human xenobiotic metabolite |
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. | 2.17 | 1 | 0 | furans;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | carcinogenic agent;
hepatotoxic agent;
Maillard reaction product |
2-heptanone
heptan-2-one : A dialkyl ketone with methyl and pentyl as the alkyl groups. | 1.96 | 1 | 0 | dialkyl ketone;
methyl ketone | mouse metabolite;
pheromone |
n-hexane
hexane : An unbranched alkane containing six carbon atoms. | 2.05 | 1 | 0 | alkane;
volatile organic compound | neurotoxin;
non-polar solvent |
pentanal
pentanal : A saturated fatty aldehyde composed from five carbons in a straight chain. | 2.41 | 2 | 0 | saturated fatty aldehyde | plant metabolite |
2-octanone
2-octanone : A methyl ketone that is octane substituted by an oxo group at position 2. | 2.4 | 2 | 0 | methyl ketone | metabolite |
heptanoic acid
heptanoic acid : A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | plant metabolite |
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. | 3.03 | 4 | 0 | hexanol;
primary alcohol | alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite |
heptanol
Heptanol: A colorless liquid with a fragrant odor. It is used as an intermediate, solvent and in cosmetics.. heptanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of seven carbon atoms.. heptan-1-ol : A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum. | 2.05 | 1 | 0 | heptanol;
primary alcohol | flavouring agent;
fragrance;
gap junctional intercellular communication inhibitor;
plant metabolite |
heptanal
heptanal : An n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. | 4.1 | 14 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | biomarker |
nonane
iotrochotin: toxin from the Caribbean sponge Iotrochota birotulata, which selectively permeabilizes synaptosomes. nonane : A straight chain alkane composed of 9 carbon atoms. | 2.45 | 2 | 0 | alkane | plant metabolite;
volatile oil component |
pelargonic acid
pelargonic acid: K salt acts as cariostatic agent; RN given refers to parent cpd; structure. nonanoic acid : A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
antifeedant;
Daphnia magna metabolite;
plant metabolite |
octyl acetate
octyl acetate : The acetate ester of octan-1-ol. | 2.05 | 1 | 0 | acetate ester | plant metabolite |
n-decyl alcohol
n-decyl alcohol: RN given refers to parent cpd. decanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of ten carbon atoms.. decan-1-ol : A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. | 2.73 | 3 | 0 | decanol;
primary alcohol | metabolite;
pheromone;
protic solvent |
decanaldehyde
decanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). | 3.67 | 9 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | antifungal agent;
fragrance;
plant metabolite |
undecanoic acid
undecanoic acid : A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series.. undecanoate : A medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | antifungal agent;
human metabolite |
n-dodecane
dodecane : A straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). | 2.05 | 1 | 0 | alkane | plant metabolite |
undecan-1-ol
undecan-1-ol : A primary alcohol that is undecane substituted by a hydroxy group at position 1.. undecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of eleven carbon atoms. | 2.05 | 1 | 0 | primary alcohol;
undecanol | flavouring agent;
plant metabolite |
undecanal
undecanal : A saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. | 2.45 | 2 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | antimycobacterial drug;
plant metabolite;
volatile oil component |
dodecanol
Dodecanol: A saturated 12-carbon fatty alcohol obtained from coconut oil fatty acids. It has a floral odor and is used in detergents, lubricating oils, and pharmaceuticals. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). dodecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twelve carbon atoms.. dodecan-1-ol : A primary alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. | 2.05 | 1 | 0 | dodecanol;
primary alcohol | bacterial metabolite;
cosmetic;
insect attractant;
insecticide;
pheromone;
plant metabolite |
lauryl acetate
[no description available] | 2.05 | 1 | 0 | carboxylic ester | |
1-tridecanol
1-tridecanol: RN given refers to parent cpd. tridecan-1-ol : A long-chain primary fatty alcohol that is tridecane substituted by a hydroxy group at position 1.. tridecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of thirteen carbon atoms. | 2.05 | 1 | 0 | long-chain primary fatty alcohol;
tridecanol | bacterial metabolite;
human metabolite;
plant metabolite |
myristyl alcohol
myristyl alcohol: RN given refers to parent cpd. tetradecan-1-ol : A long-chain fatty alcohol that is tetradecane substituted by a hydroxy group at position 1.. tetradecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of fourteen carbon atoms. | 2.05 | 1 | 0 | long-chain primary fatty alcohol;
tetradecanol | pheromone;
plant metabolite;
volatile oil component |
cyclopentanone
[no description available] | 1.96 | 1 | 0 | cyclopentanones | Maillard reaction product |
2-naphthol
2-naphthol: RN given refers to parent cpd. 2-naphthol : A naphthol carrying a hydroxy group at position 2.. naphthols : Any hydroxynaphthalene derivative that has a single hydroxy substituent. | 2.21 | 1 | 0 | naphthol | antinematodal drug;
genotoxin;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite;
radical scavenger |
ethyl acetate
ethyl acetate : The acetate ester formed between acetic acid and ethanol. | 2.74 | 3 | 0 | acetate ester;
ethyl ester;
volatile organic compound | EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor;
metabolite;
polar aprotic solvent;
Saccharomyces cerevisiae metabolite |
hexanoic acid
hexanoic acid : A C6, straight-chain saturated fatty acid. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | human metabolite;
plant metabolite |
n-heptane
Heptanes: Seven-carbon alkanes with the formula C7H16.. heptane : A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). | 2.05 | 1 | 0 | alkane;
volatile organic compound | non-polar solvent;
plant metabolite |
1-nonanol
nonanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of nine carbon atoms.. nonan-1-ol : A nonanol that is nonane substituted by a hydroxy group at position 1. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. | 2.51 | 2 | 0 | nonanol;
primary alcohol | antifungal agent;
flavouring agent;
plant metabolite;
volatile oil component |
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. | 2.15 | 1 | 0 | diazine;
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. | 2.31 | 1 | 0 | monoterpenoid | bacterial metabolite |
cycloheptanone
cycloheptanone: structure | 1.96 | 1 | 0 | | |
cyclooctanone
[no description available] | 2.38 | 2 | 0 | | |
isovaleric acid
isovaleric acid: structure. isovaleric acid : A C5, branched-chain saturated fatty acid. | 2.07 | 1 | 0 | branched-chain saturated fatty acid;
methylbutyric acid;
short-chain fatty acid | mammalian metabolite;
plant metabolite |
Ethyl pentanoate
ethyl valerate: a green apple flavoring agent | 2.13 | 1 | 0 | fatty acid ester | |
myristic acid
Myristic Acid: A saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. It is used to synthesize flavor and as an ingredient in soaps and cosmetics. (From Dorland, 28th ed). tetradecanoic acid : A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat.. tetradecanoate : A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. | 2.05 | 1 | 0 | long-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
Daphnia magna metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
human metabolite |
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. | 2.71 | 3 | 0 | methylbutanal | flavouring agent;
plant metabolite;
Saccharomyces cerevisiae metabolite;
volatile oil component |
tridecane
tridecane : A straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. | 2.05 | 1 | 0 | long-chain alkane | plant metabolite;
volatile oil component |
n-tetradecane
tetradecane : A straight chain alkane consisting of 14 carbon atoms. | 2.05 | 1 | 0 | long-chain alkane | plant metabolite;
volatile oil component |
tridecanoic acid
tridecanoate : A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid.. tridecanoic acid : A C13 straight-chain saturated fatty acid. | 2.05 | 1 | 0 | long-chain fatty acid;
straight-chain saturated fatty acid | plant metabolite |
erythromycin
Erythromycin: A bacteriostatic antibiotic macrolide produced by Streptomyces erythreus. Erythromycin A is considered its major active component. In sensitive organisms, it inhibits protein synthesis by binding to 50S ribosomal subunits. This binding process inhibits peptidyl transferase activity and interferes with translocation of amino acids during translation and assembly of proteins.. erythromycin : Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus).. erythromycin A : An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. | 2.21 | 1 | 0 | cyclic ketone;
erythromycin | |
2-nonanone
2-nonanone: RN given refers to cpd with locant for oxo moiety in position 2. nonanone : Any ketone that is nonane substituted by an oxo group at unspecified position.. nonan-2-one : A methyl ketone that is nonane in which the methylene hydrogens at position 2 are replaced by an oxo group. | 2.61 | 2 | 0 | methyl ketone | plant metabolite |
deoxycytidine
[no description available] | 2.08 | 1 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
2'-deoxyadenosine
2'-deoxyformycin A: RN not in Chemline 9/85; RN and structure given in first source | 2.08 | 1 | 0 | purine 2'-deoxyribonucleoside;
purines 2'-deoxy-D-ribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
undecane
undecane : A straight-chain alkane with 11 carbon atoms. | 2.05 | 1 | 0 | alkane | |
beta-pinene
beta-pinene: alpha-pinene is also available. beta-pinene : An isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. | 2.17 | 1 | 0 | pinene | plant metabolite |
tocopherols
[no description available] | 2.17 | 1 | 0 | | |
decane
decane : A straight-chain alkane with 10 carbon atoms. | 2.05 | 1 | 0 | alkane | |
methionine sulfoximine
methionine sulfoximine : A non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine . | 1.98 | 1 | 0 | methionine derivative;
non-proteinogenic alpha-amino acid;
sulfoximide | |
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. | 2.82 | 3 | 0 | alkenyl alcohol;
medium-chain fatty alcohol | antimicrobial agent;
fungal metabolite;
insect attractant;
volatile oil component |
dimethyl trisulfide
[no description available] | 2.6 | 1 | 0 | organic trisulfide | |
buthionine sulfoximine
Buthionine Sulfoximine: A synthetic amino acid that depletes glutathione by irreversibly inhibiting gamma-glutamylcysteine synthetase. Inhibition of this enzyme is a critical step in glutathione biosynthesis. It has been shown to inhibit the proliferative response in human T-lymphocytes and inhibit macrophage activation. (J Biol Chem 1995;270(33):1945-7). 2-amino-4-(S-butylsulfonimidoyl)butanoic acid : A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group carries an oxo, imino and butyl groups.. S-butyl-DL-homocysteine (S,R)-sulfoximine : A sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. | 1.98 | 1 | 0 | diastereoisomeric mixture;
homocysteines;
non-proteinogenic alpha-amino acid;
sulfoximide | EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor;
ferroptosis inducer |
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. | 2.74 | 3 | 0 | cycloalkene;
p-menthadiene | human metabolite |
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. | 2.05 | 1 | 0 | metal allergen;
nickel group element atom;
platinum group metal atom | |
samarium
Samarium: An element of the rare earth family of metals. It has the atomic symbol Sm, atomic number 62, and atomic weight 150.36. The oxide is used in the control rods of some nuclear reactors. | 1.99 | 1 | 0 | f-block element atom;
lanthanoid atom | |
deuterium
Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. | 2.21 | 1 | 0 | dihydrogen | |
3-carene
3-carene: RN given refers to cpd without isomeric designation | 2.05 | 1 | 0 | monoterpene | |
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. | 2.21 | 1 | 0 | | |
geosmin
geosmin: earthy smelling cpd from sediment in Lake Biwa; structure. (-)-geosmin : The (-)-stereoisomer of geosmin, having 4S,4aS,8aR configuration. | 2.21 | 1 | 0 | geosmin | |
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. | 2.42 | 2 | 0 | benzenes;
phenyl acetates | |
3-phenyl-1-propanol
[no description available] | 2.04 | 1 | 0 | monocyclic arene | |
ethyl hexanoate
ethyl hexanoate : A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. | 2.21 | 1 | 0 | fatty acid ethyl ester;
hexanoate ester | metabolite |
nonanal
nonanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. | 4.41 | 19 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human metabolite;
plant metabolite |
tetradecanal
tetradecanal : A long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. | 2.05 | 1 | 0 | 2,3-saturated fatty aldehyde;
long-chain fatty aldehyde | bacterial metabolite;
plant metabolite |
alkenes
[no description available] | 2.17 | 1 | 0 | | |
paclitaxel
Taxus: Genus of coniferous yew trees or shrubs, several species of which have medicinal uses. Notable is the Pacific yew, Taxus brevifolia, which is used to make the anti-neoplastic drug taxol (PACLITAXEL). | 1.99 | 1 | 0 | taxane diterpenoid;
tetracyclic diterpenoid | antineoplastic agent;
human metabolite;
metabolite;
microtubule-stabilising agent |
ng-nitroarginine methyl ester
NG-Nitroarginine Methyl Ester: A non-selective inhibitor of nitric oxide synthase. It has been used experimentally to induce hypertension. | 2.05 | 1 | 0 | alpha-amino acid ester;
L-arginine derivative;
methyl ester;
N-nitro compound | EC 1.14.13.39 (nitric oxide synthase) inhibitor |
colforsin
Colforsin: Potent activator of the adenylate cyclase system and the biosynthesis of cyclic AMP. From the plant COLEUS FORSKOHLII. Has antihypertensive, positive inotropic, platelet aggregation inhibitory, and smooth muscle relaxant activities; also lowers intraocular pressure and promotes release of hormones from the pituitary gland. | 2.05 | 1 | 0 | acetate ester;
cyclic ketone;
labdane diterpenoid;
organic heterotricyclic compound;
tertiary alpha-hydroxy ketone;
triol | adenylate cyclase agonist;
anti-HIV agent;
antihypertensive agent;
plant metabolite;
platelet aggregation inhibitor;
protein kinase A agonist |
1-octen-3-one
1-octen-3-one: structure in first source | 2.06 | 1 | 0 | olefinic compound | |
valerates
Valerates: Derivatives of valeric acid, including its salts and esters. | 2.13 | 1 | 0 | short-chain fatty acid anion;
straight-chain saturated fatty acid anion | plant metabolite |
benzofurans
Benzofurans: Compounds that contain a BENZENE ring fused to a furan ring. | 2.31 | 1 | 0 | | |
retinol
Vitamin A: Retinol and derivatives of retinol that play an essential role in metabolic functioning of the retina, the growth of and differentiation of epithelial tissue, the growth of bone, reproduction, and the immune response. Dietary vitamin A is derived from a variety of CAROTENOIDS found in plants. It is enriched in the liver, egg yolks, and the fat component of dairy products.. vitamin A : Any member of a group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids that exhibit biological activity against vitamin A deficiency. Vitamin A is involved in immune function, vision, reproduction, and cellular communication.. all-trans-retinol : A retinol in which all four exocyclic double bonds have E- (trans-) geometry.. retinol : A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). | 2.13 | 1 | 0 | retinol;
vitamin A | human metabolite;
mouse metabolite;
plant metabolite |
oleic acid
Oleic Acid: An unsaturated fatty acid that is the most widely distributed and abundant fatty acid in nature. It is used commercially in the preparation of oleates and lotions, and as a pharmaceutical solvent. (Stedman, 26th ed). oleic acid : An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. | 2.08 | 1 | 0 | octadec-9-enoic acid | antioxidant;
Daphnia galeata metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
Escherichia coli metabolite;
mouse metabolite;
plant metabolite;
solvent |
2-butenal
crotonaldehyde : An enal consisting of propene having a formyl group at the 1-position. | 2.08 | 1 | 0 | enal | |
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). | 2.13 | 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 |
carbenoxolone sodium
Carbenoxolone: An agent derived from licorice root. It is used for the treatment of digestive tract ulcers, especially in the stomach. Antidiuretic side effects are frequent, but otherwise the drug is low in toxicity. | 2.03 | 1 | 0 | triterpenoid | |
alpha-asarone
asarone: structure in Merck Index, 9th ed, #847. asarone : A phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus.. alpha-asarone : The trans-isomer of asarone. | 2.04 | 1 | 0 | asarone | anticonvulsant;
GABA modulator |
geraniol
[no description available] | 2.46 | 2 | 0 | 3,7-dimethylocta-2,6-dien-1-ol;
monoterpenoid;
primary alcohol | allergen;
fragrance;
plant metabolite;
volatile oil component |
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. | 2.02 | 1 | 0 | enal;
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. | 2.72 | 2 | 0 | ionone | antioxidant;
fragrance |
sesquiterpenes
[no description available] | 2.07 | 1 | 0 | | |
geranyl acetate
geranyl acetate: constituted about 90% of the palmarosa oil. geranyl acetate : A monoterpenoid that is the acetate ester derivative of geraniol. | 2.04 | 1 | 0 | acetate ester;
monoterpenoid | plant metabolite |
beta carotene
beta Carotene: A carotenoid that is a precursor of VITAMIN A. Beta carotene is administered to reduce the severity of photosensitivity reactions in patients with erythropoietic protoporphyria (PORPHYRIA, ERYTHROPOIETIC).. provitamin A : A provitamin that can be converted into vitamin A by enzymes from animal tissues. | 2.31 | 1 | 0 | carotenoid beta-end derivative;
cyclic carotene | antioxidant;
biological pigment;
cofactor;
ferroptosis inhibitor;
human metabolite;
mouse metabolite;
plant metabolite;
provitamin A |
11-cis-retinal
Rhodopsin: A purplish-red, light-sensitive pigment found in RETINAL ROD CELLS of most vertebrates. It is a complex consisting of a molecule of ROD OPSIN and a molecule of 11-cis retinal (RETINALDEHYDE). Rhodopsin exhibits peak absorption wavelength at about 500 nm.. 11-cis-retinal : A retinal having 2E,4Z,6E,8E-double bond geometry. | 2 | 1 | 0 | retinal | chromophore;
human metabolite;
mouse 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. | 2.8 | 3 | 0 | 2-hexenal | antibacterial agent;
flavouring agent;
plant metabolite |
beta-asarone
beta-asarone : The cis-isomer of asarone. | 2.04 | 1 | 0 | asarone | GABA modulator |
2-heptenal
2-heptenal: RN given refers to cpd without isomeric designation. hept-2-enal : An enal consisting of hept-2-ene having an oxo group at the 1-position.. (E)-hept-2-enal : A monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. | 2.83 | 3 | 0 | enal;
medium-chain fatty aldehyde;
monounsaturated fatty aldehyde | plant metabolite;
uremic toxin |
2-octenal
2-octenal: RN given refers to cpd without isomeric designation. (E)-oct-2-enal : The (E)-isomer of oct-2-enal.. oct-2-enal : An enal consisting of oct-2-ene having an oxo group at the 1-position. | 2.47 | 2 | 0 | oct-2-enal | antifungal agent;
volatile oil component |
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. | 2.46 | 2 | 0 | enal;
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. | 2.02 | 1 | 0 | 4-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. | 2.45 | 2 | 0 | 2-decenal | alarm 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. | 2.15 | 1 | 0 | polyunsaturated fatty aldehyde | apoptosis inducer;
nematicide |
(2e)-undecenal
(2E)-undecenal: structure in first source. (E)-2-undecenal : A 2-undecenal in which the C=C bond has E configuration.. undecenal : A monounsaturated fatty aldehyde that is undecanal which has undergone formal dehydrogenation to introduce a double bond at unspecified position.. 2-undecenal : An undecenal in which the C=C bond is located at the 2-3 position. | 2.05 | 1 | 0 | 2-undecenal | |
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). | 2.04 | 1 | 0 | cinnamyl alcohol | plant metabolite |
beta-ocimene
beta-ocimene : The trans-stereoisomer of ocimene.. (Z)-beta-ocimene : A beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3Z-isomer). | 2.17 | 1 | 0 | beta-ocimene | plant metabolite |
indium
Indium: A metallic element, atomic number 49, atomic weight 114.818, symbol In. It is named from its blue line in the spectrum.. indium atom : A metallic element first identified and named from the brilliant indigo (Latin indicum) blue line in its flame spectrum. | 2.1 | 1 | 0 | boron group element atom | |
2-pentenal
2-pentenal: RN given refers to cpd without isomeric designation. 2-pentenal : An enal consisting of pent-2-ene having an oxo group at the 1-position. (E)-2-pentenal : A 2-pentenal in which the double bond has (E)-configuration. It is found in cigarette smoke, virgin olive oil, and milk. | 2.08 | 1 | 0 | 2-pentenal | plant metabolite |
dihydroactinidiolide
dihydroactinidiolide: secretion in tail scent gland of red fox; structure | 2.31 | 1 | 0 | | |
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. | 2.08 | 1 | 0 | enal;
enone | human metabolite |
perfosfamide
[no description available] | 1.98 | 1 | 0 | | |
valencene
valencene: structure in first source. (+)-valencene : A carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). | 2.07 | 1 | 0 | carbobicyclic compound;
polycyclic olefin;
sesquiterpene | |
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). | 2.15 | 1 | 0 | aminopyrimidine;
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 |
sporothriolide
sporothriolide: a furofurandione; from Sporothrix sp.; structure given in first source. sporothriolide : A furofuran that is (3aR,6aR)-hexahydrofuro[3,4-b]furan substituted by an oxo group at positions 2 and 4, methylene group at position 3 and by an hexyl group at position 6. It is a metabolite isolated from several species of fungi. | 2.1 | 1 | 0 | furofuran;
gamma-lactone | antifungal agent;
fungal metabolite |
nad
NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. | 1.98 | 1 | 0 | organophosphate oxoanion | cofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite |
interleukin-8
Interleukin-8: A member of the CXC chemokine family that plays a role in the regulation of the acute inflammatory response. It is secreted by variety of cell types and induces CHEMOTAXIS of NEUTROPHILS and other inflammatory cells. | 2.1 | 1 | 0 | | |
caseins
Caseins: A mixture of related phosphoproteins occurring in milk and cheese. The group is characterized as one of the most nutritive milk proteins, containing all of the common amino acids and rich in the essential ones. | 2.21 | 1 | 0 | | |
2-methylisoborneol
2-methylisoborneol: structure. 2-methylisoborneol : An bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). | 2.21 | 1 | 0 | | |
inosinic acid
Inosine Monophosphate: Inosine 5'-Monophosphate. A purine nucleotide which has hypoxanthine as the base and one phosphate group esterified to the sugar moiety. | 2.15 | 1 | 0 | inosine phosphate;
purine ribonucleoside 5'-monophosphate | Escherichia coli metabolite;
human metabolite;
mouse metabolite |