| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
2-keto-4-methylvalerate
alpha-ketoisocaproic acid: RN given refers to parent cpd. 4-methyl-2-oxopentanoate : A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid.. 4-methyl-2-oxopentanoic acid : A 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. | 2.48 | 2 | 0 | 2-oxo monocarboxylic acid;
branched-chain keto acid | algal metabolite;
human 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. | 2.08 | 1 | 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. | 3.43 | 7 | 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 |
acetoin
[no description available] | 2.76 | 3 | 0 | methyl ketone;
secondary alpha-hydroxy ketone | metabolite |
benzaldehyde
[no description available] | 2.98 | 4 | 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 |
betaine
glycine betaine : The amino acid betaine derived from glycine. | 2.01 | 1 | 0 | amino-acid betaine;
glycine derivative | fundamental metabolite |
butyraldehyde
[no description available] | 2.05 | 1 | 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. | 2.47 | 2 | 0 | fatty acid 4:0;
straight-chain saturated fatty acid | human urinary metabolite;
Mycoplasma genitalium metabolite |
choline
[no description available] | 2.01 | 1 | 0 | cholines | allergen;
Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
neurotransmitter;
nutrient;
plant metabolite;
Saccharomyces cerevisiae metabolite |
citric acid, anhydrous
Citric Acid: A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability.. citric acid : A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. | 1.99 | 1 | 0 | tricarboxylic acid | antimicrobial agent;
chelator;
food acidity regulator;
fundamental metabolite |
4-vinylguaiacol
2-methoxy-4-vinylphenol: a germination inhibitor; also an odorant in green tea; structure in first source. 2-methoxy-4-vinylphenol : A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. | 2.1 | 1 | 0 | phenols | flavouring agent;
pheromone;
plant 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. | 2.47 | 2 | 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). | 2.71 | 3 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | 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. | 2.1 | 1 | 0 | guaiacols | disinfectant;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
expectorant;
plant metabolite |
propionaldehyde
propionaldehyde: may cause respiratory irritation; RN given refers to parent cpd; structure. propanal : An aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. | 2.05 | 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. | 2.43 | 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. | 3.15 | 5 | 0 | alpha-diketone | Escherichia coli metabolite;
Saccharomyces cerevisiae metabolite |
indole-3-acetaldehyde
indoleacetaldehyde : An aldehyde that is acetaldehyde substituted by an indolyl group.. indol-3-ylacetaldehyde : An indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. | 2.1 | 1 | 0 | indoleacetaldehyde | bacterial metabolite;
human 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 | 2.08 | 1 | 0 | alkanethiol | human metabolite;
Saccharomyces cerevisiae 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 | 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 |
phenylpyruvic acid
phenylpyruvic acid: RN given refers to parent cpd. phenylpyruvate : A 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of either keto- or enol-phenylpyruvic acid.. keto-phenylpyruvic acid : A 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. | 2.6 | 1 | 0 | 2-oxo monocarboxylic acid | chromogenic compound;
EC 6.4.1.1 (pyruvate carboxylase) inhibitor;
fundamental metabolite |
phenylacetaldehyde
[no description available] | 3.34 | 6 | 0 | alpha-CH2-containing aldehyde;
phenylacetaldehydes | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
phenylacetic acid
phenylacetic acid : A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. | 2 | 1 | 0 | benzenes;
monocarboxylic acid;
phenylacetic acids | allergen;
Aspergillus metabolite;
auxin;
EC 6.4.1.1 (pyruvate carboxylase) inhibitor;
Escherichia coli metabolite;
human metabolite;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite;
toxin |
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 |
succinic acid
Succinic Acid: A water-soluble, colorless crystal with an acid taste that is used as a chemical intermediate, in medicine, the manufacture of lacquers, and to make perfume esters. It is also used in foods as a sequestrant, buffer, and a neutralizing agent. (Hawley's Condensed Chemical Dictionary, 12th ed, p1099; McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed, p1851). succinic acid : An alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle. | 2.13 | 1 | 0 | alpha,omega-dicarboxylic acid;
C4-dicarboxylic acid | anti-ulcer drug;
fundamental metabolite;
micronutrient;
nutraceutical;
radiation protective agent |
vanillin
Vanilla: A plant genus of the family ORCHIDACEAE that is the source of the familiar flavoring used in foods and medicines (FLAVORING AGENTS). | 2.01 | 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 | | |
hydroxyindoleacetic acid
(5-hydroxyindol-3-yl)acetic acid : A member of the class of indole-3-acetic acids that is indole-3-acetic acid substituted by a hydroxy group at C-5. | 1.96 | 1 | 0 | indole-3-acetic acids | drug metabolite;
human metabolite;
mouse metabolite |
erythrosine
Fluoresceins: A family of spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one derivatives. These are used as dyes, as indicators for various metals, and as fluorescent labels in immunoassays. | 2.06 | 1 | 0 | | |
potassium chloride
Potassium Chloride: A white crystal or crystalline powder used in BUFFERS; FERTILIZERS; and EXPLOSIVES. It can be used to replenish ELECTROLYTES and restore WATER-ELECTROLYTE BALANCE in treating HYPOKALEMIA.. potassium chloride : A metal chloride salt with a K(+) counterion. | 2.11 | 1 | 0 | inorganic chloride;
inorganic potassium salt;
potassium salt | fertilizer |
glutamine
Glutamine: A non-essential amino acid present abundantly throughout the body and is involved in many metabolic processes. It is synthesized from GLUTAMIC ACID and AMMONIA. It is the principal carrier of NITROGEN in the body and is an important energy source for many cells.. L-glutamine : An optically active form of glutamine having L-configuration.. glutamine : An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. | 2.01 | 1 | 0 | amino acid zwitterion;
glutamine family amino acid;
glutamine;
L-alpha-amino acid;
polar amino acid zwitterion;
proteinogenic amino acid | EC 1.14.13.39 (nitric oxide synthase) inhibitor;
Escherichia coli metabolite;
human metabolite;
metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae 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. | 2.13 | 1 | 0 | benzenes;
primary alcohol | Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite |
leucine
Leucine: An essential branched-chain amino acid important for hemoglobin formation.. leucine : A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. | 3.38 | 7 | 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 |
phenylalanine
Phenylalanine: An essential aromatic amino acid that is a precursor of MELANIN; DOPAMINE; noradrenalin (NOREPINEPHRINE), and THYROXINE.. L-phenylalanine : The L-enantiomer of phenylalanine.. phenylalanine : An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. | 2 | 1 | 0 | amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
phenylalanine;
proteinogenic amino acid | algal metabolite;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
Escherichia coli metabolite;
human xenobiotic metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite |
n-hexanal
[no description available] | 3.56 | 8 | 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. | 3.36 | 6 | 0 | pentanol;
short-chain primary fatty alcohol | human metabolite;
plant metabolite |
tryptophan
Tryptophan: An essential amino acid that is necessary for normal growth in infants and for NITROGEN balance in adults. It is a precursor of INDOLE ALKALOIDS in plants. It is a precursor of SEROTONIN (hence its use as an antidepressant and sleep aid). It can be a precursor to NIACIN, albeit inefficiently, in mammals.. tryptophan : An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. | 1.96 | 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 |
isobutyraldehyde
isobutyraldehyde : A member of the class of propanals that is propanal substituted by a methyl group at position 2. | 3.43 | 7 | 0 | 2-methyl-branched fatty aldehyde;
propanals | Saccharomyces cerevisiae metabolite |
methylethyl ketone
methylethyl ketone: solvent; colorless synthetic resins, smokeless powders; may be irritating to eyes, mucous membranes; may be toxic in high concentrations; structure. butanone : Any ketone that is butane substituted by an oxo group at unspecified position.. butan-2-one : A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. | 2.41 | 1 | 0 | butanone;
dialkyl ketone;
methyl ketone;
volatile organic compound | bacterial metabolite;
polar aprotic solvent |
alpha-pinene
[no description available] | 2.11 | 1 | 0 | pinene | plant metabolite |
2-methylbutanal
2-methylbutanal: structure in first source. 2-methylbutanal : A methylbutanal in which the methyl substituent is at position 2. | 3.74 | 9 | 0 | 2-methyl-branched fatty aldehyde;
methylbutanal | plant metabolite;
Saccharomyces cerevisiae metabolite;
volatile oil component |
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. | 1.96 | 1 | 0 | aldehyde;
furans | Maillard reaction product;
metabolite |
thiophene-2-carboxaldehyde
thiophene-2-carboxaldehyde: structure in first source. formylthiophene : An aldehyde that is thiophene substituted by a formyl group at position 2. | 2.17 | 1 | 0 | aldehyde;
thiophenes | metabolite |
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 |
2-ethylhexanol
[no description available] | 2.25 | 1 | 0 | primary alcohol | 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. | 2.07 | 1 | 0 | butyrate ester | plant metabolite |
acrolein
[no description available] | 2 | 1 | 0 | enal | herbicide;
human xenobiotic metabolite;
toxin |
2-pentanone
pentanone : Any ketone that is pentane substituted by an oxo group at unspecified position. | 2.41 | 1 | 0 | methyl ketone;
pentanone | plant metabolite |
vinyl acetate
[no description available] | 2.1 | 1 | 0 | acetate ester | |
cyclohexanone
[no description available] | 1.96 | 1 | 0 | cyclohexanones | human xenobiotic 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. | 2.1 | 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. | 2.84 | 3 | 0 | furans;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | carcinogenic agent;
hepatotoxic agent;
Maillard reaction product |
thiophenes
Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring. | 2.17 | 1 | 0 | mancude organic heteromonocyclic parent;
monocyclic heteroarene;
thiophenes;
volatile organic compound | non-polar solvent |
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 |
pentanal
pentanal : A saturated fatty aldehyde composed from five carbons in a straight chain. | 2.92 | 4 | 0 | saturated fatty aldehyde | plant metabolite |
2-octanone
2-octanone : A methyl ketone that is octane substituted by an oxo group at position 2. | 1.96 | 1 | 0 | methyl ketone | 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. | 2.25 | 1 | 0 | hexanol;
primary alcohol | alarm pheromone;
antibacterial agent;
fragrance;
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. | 1.96 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | biomarker |
framycetin
Framycetin: A component of NEOMYCIN that is produced by Streptomyces fradiae. On hydrolysis it yields neamine and neobiosamine B. (From Merck Index, 11th ed). framycetin : A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B. | 2.36 | 2 | 0 | aminoglycoside | allergen;
antibacterial drug;
Escherichia coli metabolite |
cyclopentanone
[no description available] | 1.96 | 1 | 0 | cyclopentanones | Maillard reaction product |
2-methylbutanol
2-methylbutanol: fragrance; structure in first source. 2-methylbutan-1-ol : A primary alcohol that is isopentane substituted by a hydroxy group at position 1. | 2.07 | 1 | 0 | alkyl alcohol;
primary alcohol | Saccharomyces cerevisiae metabolite |
catechin
Catechin: An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms.. catechin : Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.. rac-catechin : A racemate comprising equimolar amounts of (+)- and (-)-catechin. (+)-catechin : The (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. | 2.02 | 1 | 0 | catechin | antioxidant;
plant metabolite |
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. | 2.1 | 1 | 0 | diazine;
pyrazines | Daphnia magna metabolite |
cycloheptanone
cycloheptanone: structure | 1.96 | 1 | 0 | | |
cyclooctanone
[no description available] | 1.96 | 1 | 0 | | |
isovaleric acid
isovaleric acid: structure. isovaleric acid : A C5, branched-chain saturated fatty acid. | 2.25 | 1 | 0 | branched-chain saturated fatty acid;
methylbutyric acid;
short-chain fatty acid | mammalian metabolite;
plant metabolite |
3-hydroxyflavone
3-hydroxyflavone: structure given in first source. flavonol : A monohydroxyflavone that is the 3-hydroxy derivative of flavone. | 2.02 | 1 | 0 | flavonols;
monohydroxyflavone | |
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. | 2.41 | 1 | 0 | ketone | |
dimethyl disulfide
[no description available] | 2.77 | 3 | 0 | organic disulfide | xenobiotic metabolite |
d-alpha tocopherol
Vitamin E: A generic descriptor for all TOCOPHEROLS and TOCOTRIENOLS that exhibit ALPHA-TOCOPHEROL activity. By virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus, these compounds exhibit varying degree of antioxidant activity, depending on the site and number of methyl groups and the type of ISOPRENOIDS.. tocopherol : A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as alpha-, beta-, gamma-, and delta-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with R,R,R configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain.. vitamin E : Any member of a group of fat-soluble chromanols that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen.. (R,R,R)-alpha-tocopherol : An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. | 2.25 | 1 | 0 | alpha-tocopherol | algal metabolite;
antiatherogenic agent;
anticoagulant;
antioxidant;
antiviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunomodulator;
micronutrient;
nutraceutical;
plant metabolite |
methional
[no description available] | 2.45 | 2 | 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. | 2.55 | 2 | 0 | alkenyl alcohol;
medium-chain fatty alcohol | antimicrobial agent;
fungal metabolite;
insect attractant;
volatile oil component |
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. | 2.13 | 1 | 0 | furans | Aspergillus metabolite;
bacterial metabolite;
flavouring agent;
human urinary metabolite;
insect repellent;
plant growth stimulator;
volatile oil component |
titanium
Titanium: A dark-gray, metallic element of widespread distribution but occurring in small amounts with atomic number, 22, atomic weight, 47.867 and symbol, Ti; specific gravity, 4.5; used for fixation of fractures. | 2.1 | 1 | 0 | titanium group element atom | |
deuterium
Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. | 2.41 | 2 | 0 | dihydrogen | |
ozone
Ozone: The unstable triatomic form of oxygen, O3. It is a powerful oxidant that is produced for various chemical and industrial uses. Its production is also catalyzed in the ATMOSPHERE by ULTRAVIOLET RAY irradiation of oxygen or other ozone precursors such as VOLATILE ORGANIC COMPOUNDS and NITROGEN OXIDES. About 90% of the ozone in the atmosphere exists in the stratosphere (STRATOSPHERIC OZONE).. ozone : An elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112degreeC) that has a characteristic, pungent odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. | 2.05 | 1 | 0 | elemental molecule;
gas molecular entity;
reactive oxygen species;
triatomic oxygen | antiseptic drug;
disinfectant;
electrophilic reagent;
greenhouse gas;
mutagen;
oxidising agent;
tracer |
titanium dioxide
titanium dioxide: used medically as protectant against externally caused irritation & sunlight; high concentrations of dust may cause irritation to respiratory tract; RN given refers to titanium oxide (TiO2); structure. titanium dioxide : A titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. | 2.1 | 1 | 0 | titanium oxides | food colouring |
2,3,5-trimethylpyrazine
2,3,5-trimethylpyrazine: key aroma compound in beef extract. trimethylpyrazine : A member of the class of pyrazines that is pyrazine in which three hydrogens at positions 2, 3 and 5 have been replaced by methyl groups. | 2.1 | 1 | 0 | pyrazines | animal metabolite;
bacterial metabolite;
flavouring agent;
pheromone;
plant metabolite |
isopentyl alcohol
isopentyl alcohol: RN given refers to unlabeled parent cpd. isoamylol : An primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. | 3.02 | 4 | 0 | alkyl alcohol;
primary alcohol;
volatile organic compound | antifungal agent;
Saccharomyces cerevisiae metabolite;
xenobiotic metabolite |
isoamyl acetate
isoamyl acetate: structure in Merck, 9th ed, #4958. isoamyl acetate : The acetate ester of isoamylol. | 2.25 | 1 | 0 | acetate ester | metabolite;
Saccharomyces cerevisiae metabolite |
nonanal
nonanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. | 2.57 | 2 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human metabolite;
plant metabolite |
alkenes
[no description available] | 2.11 | 1 | 0 | | |
glutamic acid
Glutamic Acid: A non-essential amino acid naturally occurring in the L-form. Glutamic acid is the most common excitatory neurotransmitter in the CENTRAL NERVOUS SYSTEM.. glutamic acid : An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. | 2.01 | 1 | 0 | glutamic acid;
glutamine family amino acid;
L-alpha-amino acid;
proteinogenic amino acid | Escherichia coli metabolite;
ferroptosis inducer;
micronutrient;
mouse metabolite;
neurotransmitter;
nutraceutical |
2-methyl-3-furanthiol
2-methyl-3-furanthiol: possible off-flavor in stored orange juice | 2.1 | 1 | 0 | heteroarene | |
1-octen-3-one
1-octen-3-one: structure in first source | 2.48 | 2 | 0 | olefinic compound | |
4,5-dimethyl-3-hydroxy-2(5h)-furanone
[no description available] | 2.01 | 1 | 0 | butenolide | metabolite |
glucose, (beta-d)-isomer
beta-D-glucose : D-Glucopyranose with beta configuration at the anomeric centre.. (1->4)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->4) linkages.. (1->3)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->3) linkages. | 2.02 | 1 | 0 | D-glucopyranose | epitope;
mouse metabolite |
5-aminofluorescein
5-aminofluorescein: used to determine progesterone in human serum or plasma. 5-aminofluorescein : A primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. | 2.06 | 1 | 0 | primary amino compound | |
tenax
tenax: porous polymer based on 2,6-diphenyl-p-phenylene oxide; used for trapping volatile organic compounds | 2.25 | 1 | 0 | | |
xylose
xylopyranose: structure in first source | 2.17 | 1 | 0 | D-xylose | |
malvidin-3-glucoside
malvidin 3-O-beta-D-glucoside : An anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. | 2.02 | 1 | 0 | anthocyanin cation;
aromatic ether;
beta-D-glucoside | metabolite |
2-acetyl-1-pyrroline
2-acetyl-1-pyrroline: volatile component of uncooked Khao Dawk Mali 105 brown rice were extracted using indirect steam distillation under reduced pressure and controlled temperature in order to prevent cooking. 2-acetyl-1-pyrroline : A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. | 2.1 | 1 | 0 | acylimine;
methyl ketone;
pyrroline | flavouring agent;
Maillard reaction product;
metabolite |
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. | 2.31 | 1 | 0 | ionone | antioxidant;
fragrance |
geranylacetone
geranyl acetone : A monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera. | 2.17 | 1 | 0 | monoterpene ketone | flavouring agent;
fragrance;
plant metabolite;
volatile oil component |
2,4-dinitrophenylhydrazine
2,4-dinitrophenylhydrazine: structure. 2,4-dinitrophenylhydrazine : A C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. | 2 | 1 | 0 | C-nitro compound;
phenylhydrazines | reagent |
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. | 2.44 | 2 | 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. | 2.53 | 2 | 0 | polyunsaturated fatty aldehyde | apoptosis inducer;
nematicide |
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). | 2.11 | 1 | 0 | beta-ocimene | plant metabolite |
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 |
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. | 2.01 | 1 | 0 | apo carotenoid monoterpenoid;
cyclic monoterpene ketone;
enone | fragrance;
plant metabolite;
volatile oil component |
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. | 2.17 | 1 | 0 | cysteinium | fundamental metabolite |
2,6-nonadienal, (e,z)-isomer
2,4-nonadienal: RN given for (trans,trans)-isomer; structure in first source | 2.17 | 1 | 0 | polyunsaturated fatty aldehyde | |
mannich bases
Mannich Bases: Ketonic amines prepared from the condensation of a ketone with formaldehyde and ammonia or a primary or secondary amine. A Mannich base can act as the equivalent of an alpha,beta unsaturated ketone in synthesis or can be reduced to form physiologically active amino alcohols. | 2.02 | 1 | 0 | | |
zeolites
[no description available] | 1.99 | 1 | 0 | | |
heme
Heme: The color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins.. ferroheme : Any iron(II)--porphyrin coordination complex.. ferroheme b : Heme b in which the iron has oxidation state +2.. heme : A heme is any tetrapyrrolic chelate of iron. | 2.6 | 1 | 0 | | |