| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H). | 2.03 | 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] | 2.45 | 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 |
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 | 1 | 0 | fatty acid 4:0;
straight-chain saturated fatty acid | human urinary metabolite;
Mycoplasma genitalium metabolite |
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. | 2.03 | 1 | 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: A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group.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. | 3.15 | 5 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | antibacterial agent;
Escherichia coli metabolite;
human metabolite |
hydrogen sulfide
Hydrogen Sulfide: A flammable, poisonous gas with a characteristic odor of rotten eggs. It is used in the manufacture of chemicals, in metallurgy, and as an analytical reagent. (From Merck Index, 11th ed). hydrogen sulfide : A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen.. thiol : An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety. | 2.03 | 1 | 0 | gas molecular entity;
hydracid;
mononuclear parent hydride;
sulfur hydride | Escherichia coli metabolite;
genotoxin;
metabolite;
signalling molecule;
toxin;
vasodilator agent |
caprylic aldehyde
caprylic aldehyde: structure in Merck Index, 9th ed, #1765. octanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). | 2.21 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | plant 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. | 2.54 | 2 | 0 | 2-hydroxy monocarboxylic acid | algal metabolite;
Daphnia magna metabolite |
diacetyl
butane-2,3-dione : An alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. | 2.05 | 1 | 0 | alpha-diketone | Escherichia coli metabolite;
Saccharomyces cerevisiae 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. | 2.25 | 1 | 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 |
pyruvic acid
Pyruvic Acid: An intermediate compound in the metabolism of carbohydrates, proteins, and fats. In thiamine deficiency, its oxidation is retarded and it accumulates in the tissues, especially in nervous structures. (From Stedman, 26th ed). pyruvic acid : A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. | 3.18 | 1 | 0 | 2-oxo monocarboxylic acid | cofactor;
fundamental metabolite |
urea
pseudourea: clinical use; structure. isourea : A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives. | 3.18 | 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 |
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. | 2.44 | 2 | 0 | aminonaphthalene;
naphthalenesulfonic acid | fluorescent probe |
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 | 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 |
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. | 2.06 | 1 | 0 | secondary alcohol;
secondary fatty alcohol | protic solvent |
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 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
antibacterial agent;
plant metabolite |
sucrose
Saccharum: A plant genus of the family POACEAE widely cultivated in the tropics for the sweet cane that is processed into sugar. | 2.03 | 1 | 0 | glycosyl glycoside | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
sweetening agent |
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. | 2.21 | 1 | 0 | benzenes;
primary alcohol | Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite |
n-hexanal
[no description available] | 2.72 | 3 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human urinary metabolite |
n-pentanol
n-pentanol: RN given refers to parent cpd. pentan-1-ol : A short-chain primary fatty alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. | 3.15 | 5 | 0 | pentanol;
short-chain primary fatty alcohol | human metabolite;
plant 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. | 2.72 | 3 | 0 | monoterpenoid;
tertiary alcohol | antimicrobial agent;
fragrance;
plant metabolite;
volatile oil component |
ethyl 2-methylpropanoate
ethyl isobutyrate : A fatty acid ethyl ester obtained by the formal condensation of isobutyric acid with ethanol. | 2.21 | 1 | 0 | fatty acid ethyl ester | plant metabolite |
acetophenone
acetophenone : A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. | 2.07 | 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. | 2.01 | 1 | 0 | monoterpene;
toluenes | human urinary metabolite;
plant metabolite;
volatile oil component |
ethyl butyrate
ethyl butyrate : A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. | 3.19 | 5 | 0 | butyrate ester | plant metabolite |
ethyl caprylate
ethyl octanoate : A fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. | 3.26 | 5 | 0 | fatty acid ethyl ester;
octanoate ester | metabolite |
ethyl laurate
ethyl laurate : A fatty acid ethyl ester of lauric acid. | 2.25 | 1 | 0 | fatty acid ethyl ester | metabolite |
methyl caproate
methyl hexanoate : A fatty acid methyl ester derived from hexanoic (caproic acid). | 2.44 | 2 | 0 | fatty acid methyl ester;
hexanoate ester | flavouring agent;
plant metabolite |
2-pentanone
pentanone : Any ketone that is pentane substituted by an oxo group at unspecified position. | 2.01 | 1 | 0 | methyl ketone;
pentanone | plant metabolite |
isobutyl acetate
isobutyl acetate : The acetate ester of isobutanol. | 2.13 | 1 | 0 | acetate ester | Saccharomyces cerevisiae metabolite |
ethyl decanoate
ethyl decanoate : A fatty acid ethyl ester of decanoic acid. | 2.72 | 3 | 0 | decanoate ester;
fatty acid ethyl ester | metabolite |
2-heptanone
heptan-2-one : A dialkyl ketone with methyl and pentyl as the alkyl groups. | 2.71 | 3 | 0 | dialkyl ketone;
methyl ketone | mouse metabolite;
pheromone |
1-hexanol
1-hexanol: RN given refers to parent cpd. hexanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of six carbon atoms.. hexan-1-ol : A primary alcohol that is hexane substituted by a hydroxy group at position 1. | 2.51 | 2 | 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 | 1 | 0 | heptanol;
primary alcohol | flavouring agent;
fragrance;
gap junctional intercellular communication inhibitor;
plant metabolite |
ethyl acetate
ethyl acetate : The acetate ester formed between acetic acid and ethanol. | 3.14 | 5 | 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. | 2.53 | 2 | 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 |
catechin
Catechin: An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms.. catechin : Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.. rac-catechin : A racemate comprising equimolar amounts of (+)- and (-)-catechin. (+)-catechin : The (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. | 2.01 | 1 | 0 | catechin | antioxidant;
plant metabolite |
2,2,4-trimethylpentane
2,2,4-trimethylpentane: nephrotoxic. isooctane : An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. | 2.03 | 1 | 0 | alkane;
volatile organic compound | fuel additive;
nephrotoxin;
non-polar solvent |
dimethyl disulfide
[no description available] | 2.04 | 1 | 0 | organic disulfide | xenobiotic metabolite |
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. | 2.46 | 2 | 0 | methyl ketone | plant metabolite |
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 | 0 | alkenyl alcohol;
medium-chain fatty alcohol | antimicrobial agent;
fungal metabolite;
insect attractant;
volatile oil component |
furaneol
furaneol: RN given refers to compound with no isomeric designation. 4-hydroxy-2,5-dimethylfuran-3-one : A member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. | 2.07 | 1 | 0 | cyclic ketone;
enol;
furans | flavouring agent;
fragrance;
plant metabolite |
ethyl maltol
ethyl maltol: structure given in first source | 2.07 | 1 | 0 | pyranone | |
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. | 2.59 | 2 | 0 | cycloalkene;
p-menthadiene | human metabolite |
benomyl
[no description available] | 2.11 | 1 | 0 | aromatic amide;
benzimidazole fungicide;
benzimidazoles;
benzimidazolylcarbamate fungicide;
carbamate ester | acaricide;
anthelminthic drug;
antifungal agrochemical;
microtubule-destabilising agent;
tubulin modulator |
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. | 3.65 | 9 | 0 | benzenes;
phenyl acetates | |
diethyl succinate
diethyl succinate: carboxylesterase substrate | 2.21 | 1 | 0 | fatty acid ester | |
butyl acetate
butyl acetate: structure. butyl acetate : The acetate ester of butanol. | 2.03 | 1 | 0 | acetate ester | metabolite |
isoamyl acetate
isoamyl acetate: structure in Merck, 9th ed, #4958. isoamyl acetate : The acetate ester of isoamylol. | 3.32 | 6 | 0 | acetate ester | metabolite;
Saccharomyces cerevisiae metabolite |
ethyl myristate
ethyl myristate : A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of myristic acid with the hydroxy group of ethanol. | 2.25 | 1 | 0 | long-chain fatty acid ethyl ester | |
caprylates
Caprylates: Derivatives of caprylic acid. Included under this heading are a broad variety of acid forms, salts, esters, and amides that contain a carboxy terminated eight carbon aliphatic structure.. octanoate : A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. | 3.78 | 10 | 0 | fatty acid anion 8:0;
straight-chain saturated fatty acid anion | human metabolite;
Saccharomyces cerevisiae metabolite |
biotin
vitamin B7 : Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms. | 2.52 | 2 | 0 | biotins;
vitamin B7 | coenzyme;
cofactor;
Escherichia coli metabolite;
fundamental metabolite;
human metabolite;
mouse metabolite;
nutraceutical;
prosthetic group;
Saccharomyces cerevisiae metabolite |
amylopectin
Amylopectin: A highly branched glucan in starch.. amylopectin : A polydisperse highly branched polysaccharide derivative composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The chains are joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues. | 2.01 | 1 | 0 | | |
epiglucan
epiglucan: a highly side-chain/branched alkali-insoluble cell wall glucan from fungus such as Epicoccum nigrum, Botrytis cinerea, ascomycetes & basidiomycetes; also isolated S-4001 from Lei Wan (polyporus mylitiae), HA-beta-glucan from mushroom Pleutotus ostreatus (Fr.) Quel., and translam from seaweed Laminaria cichorioides; with commercially important functional properties including emulsification and friction reduction. | 2.59 | 2 | 0 | | |
acetyl coenzyme a
Acetyl Coenzyme A: Acetyl CoA participates in the biosynthesis of fatty acids and sterols, in the oxidation of fatty acids and in the metabolism of many amino acids. It also acts as a biological acetylating agent. | 2.13 | 1 | 0 | acyl-CoA | acyl donor;
coenzyme;
effector;
fundamental metabolite |
palmitoleic acid
hexadecenoate : A long-chain unsaturated fatty acid anion that is the conjugate base of hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. | 2.25 | 1 | 0 | hexadec-9-enoic acid | algal metabolite;
Daphnia galeata metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
Escherichia coli metabolite;
human blood serum metabolite |
pectins
Pectins: High molecular weight polysaccharides present in the cell walls of all plants. Pectins cement cell walls together. They are used as emulsifiers and stabilizers in the food industry. They have been tried for a variety of therapeutic uses including as antidiarrheals, where they are now generally considered ineffective, and in the treatment of hypercholesterolemia.. alpha-D-galacturonic acid : The alpha-anomer of D-galacturonic acid. | 2.13 | 1 | 0 | D-galactopyranuronic acid | |
3-mercaptohexanol
3-mercaptohexanol: structure in first source. 3-mercaptohexanol : An alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. | 2.31 | 1 | 0 | alkanethiol;
primary alcohol | flavouring agent;
plant metabolite;
Saccharomyces cerevisiae metabolite |
geraniol
[no description available] | 2.1 | 1 | 0 | 3,7-dimethylocta-2,6-dien-1-ol;
monoterpenoid;
primary alcohol | allergen;
fragrance;
plant metabolite;
volatile oil component |
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. | 2.31 | 1 | 0 | octadecadienoic acid;
omega-6 fatty acid | algal metabolite;
Daphnia galeata metabolite;
plant metabolite |
alpha-linolenic acid
linolenic acid : A two-membered subclass of octadecatrienoic acid comprising the (9Z,12Z,15Z)- and (6Z,9Z,12Z)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins.. linolenate : A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of either alpha- or gamma-linolenic acid. | 2.31 | 1 | 0 | linolenic acid;
omega-3 fatty acid | micronutrient;
mouse metabolite;
nutraceutical |
cerulenin
Cerulenin: An epoxydodecadienamide isolated from several species, including ACREMONIUM, Acrocylindrum, and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function.. cerulenin : An epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function. | 2.74 | 3 | 0 | epoxide;
monocarboxylic acid amide | antifungal agent;
antiinfective agent;
antilipemic drug;
antimetabolite;
antimicrobial agent;
fatty acid synthesis inhibitor |
ethyl oleate
[no description available] | 2.25 | 1 | 0 | long-chain fatty acid ethyl ester | acaricide;
plant metabolite |
beta-damascenone
beta-damascenone: from Ipomoea pes-caprea; RN given refers to cpd without isomeric designation; RN 23726-93-4 refers to beta-damascenone; structure given in first source. beta-damascenone : A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. | 2.31 | 1 | 0 | apo carotenoid monoterpenoid;
cyclic monoterpene ketone;
enone | fragrance;
plant metabolite;
volatile oil component |
maltodextrin
maltodextrin : A dextrin in which the D-glucose units are linked by alpha-(1->4) glycosidic bonds. | 2.17 | 1 | 0 | | |