| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
acetoin
[no description available] | 3.27 | 1 | 0 | methyl ketone;
secondary alpha-hydroxy ketone | metabolite |
benzaldehyde
[no description available] | 2.13 | 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 |
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. | 3.27 | 1 | 0 | butanediol;
glycol;
secondary alcohol | |
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). | 2.25 | 1 | 0 | alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound | bacterial metabolite;
fossil fuel;
greenhouse gas |
formaldehyde
paraform: polymerized formaldehyde; RN given refers to parent cpd; used in root canal therapy | 2.08 | 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 |
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 | 2.21 | 1 | 0 | alkanethiol | human metabolite;
Saccharomyces cerevisiae metabolite |
dimethyl sulfide
dimethyl sulfide: structure. dimethyl sulfide : A methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae.. methyl sulfide : Any aliphatic sulfide in which at least one of the organyl groups attached to the sulfur is a methyl group. | 2.13 | 1 | 0 | aliphatic sulfide | algal metabolite;
bacterial xenobiotic metabolite;
EC 3.5.1.4 (amidase) inhibitor;
Escherichia coli metabolite;
marine metabolite |
thiamine
thiamine(1+) : A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. | 2.15 | 1 | 0 | primary alcohol;
vitamin B1 | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
2-(4-methyl-1,3-thiazol-5-yl)ethanol
2-(4-methyl-1,3-thiazol-5-yl)ethanol: the thiazole portion of thiamine; imparts flavor to cooked meats; RN given is for parent cpd; structure. 5-(2-hydroxyethyl)-4-methylthiazole : A 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. | 2.15 | 1 | 0 | 1,3-thiazoles;
primary alcohol | Escherichia coli metabolite;
human metabolite;
Saccharomyces cerevisiae metabolite |
n-hexanal
[no description available] | 2.99 | 4 | 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. | 3.27 | 1 | 0 | pentanol;
short-chain primary fatty alcohol | human metabolite;
plant metabolite |
texanol
Texanol: a paint additive; structure in first source | 2.08 | 1 | 0 | | |
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. | 2.06 | 1 | 0 | monoterpenoid;
tertiary alcohol | antimicrobial agent;
fragrance;
plant metabolite;
volatile oil component |
alpha-pinene
[no description available] | 2.06 | 1 | 0 | pinene | plant metabolite |
benzothiazole
benzothiazole: structure. benzothiazole : An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. | 2.15 | 1 | 0 | benzothiazoles | environmental contaminant;
plant metabolite;
xenobiotic |
ethyl lactate
ethyl lactate: RN given refers to cpd with unspecified isomeric designation. ethyl 2-hydroxypropanoate : The ethyl ester obtained of 2-hydroxypropanoic acid. | 2.21 | 1 | 0 | ethyl ester;
lactate ester;
secondary alcohol | metabolite |
furfuryl alcohol
furfuryl alcohol: structure. furfuryl alcohol : A furan bearing a hydroxymethyl substituent at the 2-position. | 2.17 | 1 | 0 | furans;
primary alcohol | Maillard reaction product |
furfuryl mercaptan
furfuryl mercaptan: major flavoring agent in coffee; structure in first source | 2.21 | 1 | 0 | heteroarene | |
acetophenone
acetophenone : A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. | 2.13 | 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. | 2.06 | 1 | 0 | monoterpene;
toluenes | human urinary metabolite;
plant metabolite;
volatile oil component |
anisole
anisole : A monomethoxybenzene that is benzene substituted by a methoxy group. | 2.11 | 1 | 0 | monomethoxybenzene | plant metabolite |
ethyl caprylate
ethyl octanoate : A fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. | 2.17 | 1 | 0 | fatty acid ethyl ester;
octanoate ester | metabolite |
pyrroles
1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen. | 2.25 | 1 | 0 | pyrrole;
secondary amine | |
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. | 2.85 | 3 | 0 | furans;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | carcinogenic agent;
hepatotoxic agent;
Maillard reaction product |
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 | 4 | 0 | hexanol;
primary alcohol | alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite |
ethyl acetate
ethyl acetate : The acetate ester formed between acetic acid and ethanol. | 2.21 | 1 | 0 | acetate ester;
ethyl ester;
volatile organic compound | EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor;
metabolite;
polar aprotic solvent;
Saccharomyces cerevisiae metabolite |
thiazoles
[no description available] | 2.15 | 1 | 0 | 1,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | |
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. | 7.55 | 2 | 0 | furans;
volatile organic compound | flavouring agent;
fuel;
hepatotoxic agent;
human urinary metabolite;
plant 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. | 2.13 | 1 | 0 | methylbutanal | flavouring agent;
plant metabolite;
Saccharomyces cerevisiae metabolite;
volatile oil component |
methyl n-butyl ketone
Methyl n-Butyl Ketone: An industrial solvent which causes nervous system degeneration. MBK is an acronym often used to refer to it.. hexanone : A ketone that is a hexane carrying an oxo substituent at unspecified position. | 2.08 | 1 | 0 | ketone | |
dimethyl disulfide
[no description available] | 3.65 | 2 | 0 | organic disulfide | xenobiotic metabolite |
4-methoxystyrene
4-methoxystyrene: structure in first source | 2.11 | 1 | 0 | | |
3-methylfuran
3-methylfuran: RN given refers to cpd with specified locant for methyl group. 3-methylfuran : A member of the class of furans that is furan in which the hydrogen at position 3 is replaced by a methyl group. It is a chemical that is produced in foods during food processing and preservation techniques that involve heat treatment such as cooking and pasteurization. | 2.49 | 2 | 0 | furans;
volatile organic compound | Aspergillus metabolite;
environmental contaminant;
fungal metabolite;
Penicillium metabolite;
plant 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 | |
1-pentene-3-one
1-penten-3-one : An enone that is pent-1-ene substituted by an oxo group at position 3. | 2.07 | 1 | 0 | enone | flavouring agent;
genotoxin;
human metabolite;
plant metabolite |
hexadecyldimethylamine
hexadecyldimethylamine: has antifungal activity; isolated from Arthrobacter agilis; structure in first source | 3.27 | 1 | 0 | | |
hexyl acrylate
[no description available] | 2.21 | 1 | 0 | | |
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 |
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. | 2.51 | 2 | 0 | alkenyl alcohol;
medium-chain fatty alcohol | antimicrobial agent;
fungal metabolite;
insect attractant;
volatile oil component |
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. | 2.21 | 1 | 0 | benzenes;
phenyl acetates | |
nonanal
nonanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. | 2.13 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human metabolite;
plant metabolite |
1-octen-3-one
1-octen-3-one: structure in first source | 2.07 | 1 | 0 | olefinic compound | |
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. | 2.17 | 1 | 0 | fatty acid anion 8:0;
straight-chain saturated fatty acid anion | human metabolite;
Saccharomyces cerevisiae metabolite |
xylose
xylopyranose: structure in first source | 2.15 | 1 | 0 | D-xylose | |
sesquiterpenes
[no description available] | 2.06 | 1 | 0 | | |
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. | 2.07 | 1 | 0 | enal;
medium-chain fatty aldehyde;
monounsaturated fatty aldehyde | plant metabolite |
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. | 2.07 | 1 | 0 | polyunsaturated fatty aldehyde | apoptosis inducer;
nematicide |
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. | 2.13 | 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. | 2.15 | 1 | 0 | cysteinium | fundamental metabolite |
2,6-nonadienal, (e,z)-isomer
2,4-nonadienal: RN given for (trans,trans)-isomer; structure in first source | 2.07 | 1 | 0 | polyunsaturated fatty aldehyde | |
beta-elemene
beta-elemene: increases tumor cell immunogenicity by inducing, at least in part, elevated expression of heat shock protein 70 on tumor cell surface. beta-elemene : A sesquiterpene that consists of cyclohexane bearing methyl and vinyl substituents at position 1 as well as two isopropenyl substituents at positions 2 and 4.. (-)-beta-elemene : The (-)-enantiomer of beta-elemene that has (1S,2S,4R)-configuration. | 2.06 | 1 | 0 | beta-elemene | antineoplastic agent |
beta-bisabolene
(S)-beta-bisabolene : A beta-bisabolene which has (1S)-configuration.. beta-bisabolene : A bisabolene that is cyclohexene substituted by a methyl group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 4. | 2.06 | 1 | 0 | beta-bisabolene | |
brine
brine: not from seawater; contains sodium chloride; calcium chloride; magnesium chloride; one or all of the above | 2.15 | 1 | 0 | | |