Substance | Relationship Strength | Studies | Trials | Classes | Roles |
3-aminopropionaldehyde 3-aminopropionaldehyde: structure given in first source. 3-aminopropanal : A propanal having an amino substituent at the 3-position | 2.01 | 1 | 0 | omega-aminoaldehyde; propanals | |
4-aminobutyraldehyde 4-aminobutanal : An omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. | 2.01 | 1 | 0 | aminobutanal; omega-aminoaldehyde | Escherichia coli metabolite; mouse metabolite |
ethylene glycol Ethylene Glycol: A colorless, odorless, viscous dihydroxy alcohol. It has a sweet taste, but is poisonous if ingested. Ethylene glycol is the most important glycol commercially available and is manufactured on a large scale in the United States. It is used as an antifreeze and coolant, in hydraulic fluids, and in the manufacture of low-freezing dynamites and resins.. ethanediol : Any diol that is ethane or substituted ethane carrying two hydroxy groups.. ethylene glycol : A 1,2-glycol compound produced via reaction of ethylene oxide with water. | 2.17 | 1 | 0 | ethanediol; glycol | metabolite; mouse metabolite; solvent; toxin |
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. | 3.85 | 12 | 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). | 3.15 | 5 | 0 | ketone body; methyl ketone; propanones; volatile organic compound | EC 3.5.1.4 (amidase) inhibitor; human metabolite; polar aprotic solvent |
ammonium hydroxide azane : Saturated acyclic nitrogen hydrides having the general formula NnHn+2. | 1.98 | 1 | 0 | azane; gas molecular entity; mononuclear parent hydride | EC 3.5.1.4 (amidase) inhibitor; metabolite; mouse metabolite; neurotoxin; NMR chemical shift reference compound; nucleophilic reagent; refrigerant |
benzaldehyde [no description available] | 3.31 | 6 | 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 |
benzene [no description available] | 2.13 | 1 | 0 | aromatic annulene; benzenes; volatile organic compound | carcinogenic agent; environmental contaminant; non-polar solvent |
betaine glycine betaine : The amino acid betaine derived from glycine. | 7.03 | 1 | 0 | amino-acid betaine; glycine derivative | fundamental metabolite |
betaine aldehyde betaine aldehyde : A quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. | 7.03 | 1 | 0 | quaternary ammonium ion | Aspergillus metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite |
1-butanol 1-Butanol: A four carbon linear hydrocarbon that has a hydroxy group at position 1.. butan-1-ol : A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. | 3.52 | 8 | 0 | alkyl alcohol; primary alcohol; short-chain primary fatty alcohol | human metabolite; mouse metabolite; protic solvent |
butyric acid Butyric Acid: A four carbon acid, CH3CH2CH2COOH, with an unpleasant odor that occurs in butter and animal fat as the glycerol ester.. butyrate : A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group.. butyric acid : A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. | 2.15 | 1 | 0 | fatty acid 4:0; straight-chain saturated fatty acid | human urinary metabolite; Mycoplasma genitalium metabolite |
carbon monoxide Carbon Monoxide: Carbon monoxide (CO). A poisonous colorless, odorless, tasteless gas. It combines with hemoglobin to form carboxyhemoglobin, which has no oxygen carrying capacity. The resultant oxygen deprivation causes headache, dizziness, decreased pulse and respiratory rates, unconsciousness, and death. (From Merck Index, 11th ed). carbon monoxide : A one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. | 2.17 | 1 | 0 | carbon oxide; gas molecular entity; one-carbon compound | biomarker; EC 1.9.3.1 (cytochrome c oxidase) inhibitor; human metabolite; ligand; metabolite; mitochondrial respiratory-chain inhibitor; mouse metabolite; neurotoxin; neurotransmitter; P450 inhibitor; probe; signalling molecule; vasodilator agent |
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). | 2.55 | 2 | 0 | alkane; gas molecular entity; mononuclear parent hydride; one-carbon compound | bacterial metabolite; fossil fuel; greenhouse gas |
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. | 2.05 | 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). | 2.41 | 2 | 0 | medium-chain fatty aldehyde; n-alkanal; saturated fatty aldehyde | 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. | 3.94 | 13 | 0 | alpha-CH2-containing aldehyde; propanals | Escherichia coli metabolite |
4-nitrobenzaldehyde 4-nitrobenzaldehyde: RN given refers to parent cpd. 4-nitrobenzaldehyde : A C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. | 2.1 | 1 | 0 | benzaldehydes; C-nitro compound | |
formaldehyde paraform: polymerized formaldehyde; RN given refers to parent cpd; used in root canal therapy | 3.69 | 10 | 0 | aldehyde; one-carbon compound | allergen; carcinogenic agent; disinfectant; EC 3.5.1.4 (amidase) inhibitor; environmental contaminant; Escherichia coli metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
glycerol Moon: The natural satellite of the planet Earth. It includes the lunar cycles or phases, the lunar month, lunar landscapes, geography, and soil. | 2.07 | 1 | 0 | alditol; triol | algal metabolite; detergent; Escherichia coli metabolite; geroprotector; human metabolite; mouse metabolite; osmolyte; Saccharomyces cerevisiae metabolite; solvent |
glycolaldehyde [no description available] | 2.15 | 1 | 0 | glycolaldehydes | fundamental metabolite; human metabolite |
carbonic acid Carbonic Acid: Carbonic acid (H2C03). The hypothetical acid of carbon dioxide and water. It exists only in the form of its salts (carbonates), acid salts (hydrogen carbonates), amines (carbamic acid), and acid chlorides (carbonyl chloride). (From Grant & Hackh's Chemical Dictionary, 5th ed) | 2.04 | 1 | 0 | carbon oxoacid; chalcocarbonic acid | mouse metabolite |
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. | 2.07 | 1 | 0 | elemental hydrogen; elemental molecule; gas molecular entity | antioxidant; electron donor; food packaging gas; fuel; human metabolite |
pyruvaldehyde Pyruvaldehyde: An organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals.. methylglyoxal : A 2-oxo aldehyde derived from propanal. | 2.08 | 1 | 0 | 2-oxo aldehyde; propanals | Escherichia coli metabolite; human metabolite; mouse 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. | 2.25 | 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 |
nitrates Nitrates: Inorganic or organic salts and esters of nitric acid. These compounds contain the NO3- radical. | 1.99 | 1 | 0 | monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species | |
hydroxide ion [no description available] | 2.11 | 1 | 0 | oxygen hydride | mouse metabolite |
picolinic acid picolinic acid: iron-chelating agent that inhibits DNA synthesis; may interfere with iron-dependent production of stable free organic radical which is essential for ribonucleotide reductase formation of deoxyribonucleotides; RN given refers to parent cpd; structure in Merck Index, 9th ed, #7206. picolinic acid : A pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. | 2.1 | 1 | 0 | pyridinemonocarboxylic acid | human metabolite; MALDI matrix material |
1-propanol 1-Propanol: A colorless liquid made by oxidation of aliphatic hydrocarbons that is used as a solvent and chemical intermediate.. propan-1-ol : The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. | 2.17 | 1 | 0 | propan-1-ols; short-chain primary fatty alcohol | metabolite; protic solvent |
propionic acid propionic acid : A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. | 2 | 1 | 0 | saturated fatty acid; short-chain fatty acid | antifungal drug |
putrescine [no description available] | 2.46 | 2 | 0 | alkane-alpha,omega-diamine | antioxidant; fundamental 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. | 2.25 | 1 | 0 | alpha,omega-dicarboxylic acid; C4-dicarboxylic acid | anti-ulcer drug; fundamental metabolite; micronutrient; nutraceutical; radiation protective agent |
toluene methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 2.13 | 1 | 0 | methylbenzene; toluenes; volatile organic compound | cholinergic antagonist; fuel additive; neurotoxin; non-polar solvent |
trimethylamine [no description available] | 2.08 | 1 | 0 | methylamines; tertiary amine | Escherichia coli metabolite; human xenobiotic metabolite |
acetaminophen Acetaminophen: Analgesic antipyretic derivative of acetanilide. It has weak anti-inflammatory properties and is used as a common analgesic, but may cause liver, blood cell, and kidney damage.. paracetamol : A member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. | 2 | 1 | 0 | acetamides; phenols | antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; cyclooxygenase 3 inhibitor; environmental contaminant; ferroptosis inducer; geroprotector; hepatotoxic agent; human blood serum metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic |
disulfiram [no description available] | 6.92 | 1 | 0 | organic disulfide; organosulfur acaricide | angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; EC 3.1.1.1 (carboxylesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; ferroptosis inducer; fungicide; NF-kappaB inhibitor |
ether Ether: A mobile, very volatile, highly flammable liquid used as an inhalation anesthetic and as a solvent for waxes, fats, oils, perfumes, alkaloids, and gums. It is mildly irritating to skin and mucous membranes.. ether : An organooxygen compound with formula ROR, where R is not hydrogen.. diethyl ether : An ether in which the oxygen atom is linked to two ethyl groups. | 2.05 | 1 | 0 | ether; volatile organic compound | inhalation anaesthetic; non-polar solvent; refrigerant |
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. | 2.67 | 3 | 0 | dialdehyde | cross-linking reagent; disinfectant; fixative |
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. | 2.17 | 1 | 0 | secondary alcohol; secondary fatty alcohol | protic solvent |
mecamylamine Mecamylamine: A nicotinic antagonist that is well absorbed from the gastrointestinal tract and crosses the blood-brain barrier. Mecamylamine has been used as a ganglionic blocker in treating hypertension, but, like most ganglionic blockers, is more often used now as a research tool. | 2.06 | 1 | 0 | primary aliphatic amine | |
phenacetin Saridon: contains phenacetin, caffeine, propyphenazone & pyrithyldione | 1.98 | 1 | 0 | acetamides; aromatic ether | cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug |
tyramine [no description available] | 7.41 | 1 | 0 | monoamine molecular messenger; primary amino compound; tyramines | EC 3.1.1.8 (cholinesterase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter |
hydroxyacetylaminofluorene Hydroxyacetylaminofluorene: A N-hydroxylated derivative of 2-ACETYLAMINOFLUORENE that has demonstrated carcinogenic action. | 1.98 | 1 | 0 | 2-acetamidofluorenes | |
carbon tetrachloride Carbon Tetrachloride: A solvent for oils, fats, lacquers, varnishes, rubber waxes, and resins, and a starting material in the manufacturing of organic compounds. Poisoning by inhalation, ingestion or skin absorption is possible and may be fatal. (Merck Index, 11th ed). tetrachloromethane : A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. | 2.07 | 1 | 0 | chlorocarbon; chloromethanes | hepatotoxic agent; refrigerant |
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. | 2.25 | 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. | 1.99 | 1 | 0 | amino acid zwitterion; L-alpha-amino acid; leucine; proteinogenic amino acid; pyruvate family amino acid | algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite |
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. | 1.99 | 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] | 3.83 | 11 | 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. | 2.96 | 4 | 0 | pentanol; short-chain primary fatty alcohol | human metabolite; plant metabolite |
methyl bromide methyl bromide: used in ionization chambers, degreasing wool, extracting oils; insect fumigant; high concentrations can produce pulmonary edema,narcosis; chronic exposure can cause CNS depression,kidney injury; RN given refers to parent cpd; structure. bromomethane : A one-carbon compound in which the carbon is attached by single bonds to three hydrogen atoms and one bromine atom. It is produced naturally by marine algae. | 2 | 1 | 0 | bromohydrocarbon; bromomethanes; methyl halides | algal metabolite; fumigant insecticide; marine metabolite |
ethylene Plastipore: high density polyethylene sponge biocompatible material; used as posts in dental bridges | 2.04 | 1 | 0 | alkene; gas molecular entity | plant hormone; refrigerant |
propane Propane: A three carbon alkane with the formula H3CCH2CH3. | 2.1 | 1 | 0 | alkane; gas molecular entity | food propellant |
acetonitrile acetonitrile: RN given refers to unlabeled cpd. acetonitrile : A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. | 2.05 | 1 | 0 | aliphatic nitrile; volatile organic compound | EC 3.5.1.4 (amidase) inhibitor; NMR chemical shift reference compound; polar aprotic solvent |
isobutyl alcohol isobutyl alcohol: RN given refers to parent cpd | 2.48 | 2 | 0 | alkyl alcohol; primary alcohol | Saccharomyces cerevisiae metabolite |
isobutyraldehyde isobutyraldehyde : A member of the class of propanals that is propanal substituted by a methyl group at position 2. | 8.12 | 5 | 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. | 1.98 | 1 | 0 | butanone; dialkyl ketone; methyl ketone; volatile organic compound | bacterial metabolite; polar aprotic solvent |
2-methylbutanal 2-methylbutanal: structure in first source. 2-methylbutanal : A methylbutanal in which the methyl substituent is at position 2. | 2 | 1 | 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. | 2.15 | 1 | 0 | aldehyde; furans | Maillard reaction product; metabolite |
acetophenone acetophenone : A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. | 2.01 | 1 | 0 | acetophenones | animal metabolite; photosensitizing agent; xenobiotic |
2-ethylpyridine 2-ethylpyridine: RN given refers to compound with locant | 2.01 | 1 | 0 | | |
butane butane : A straight chain alkane composed of 4 carbon atoms. | 2.42 | 2 | 0 | alkane; gas molecular entity | food propellant; refrigerant |
1,3-butadiene buta-1,3-diene : A butadiene with unsaturation at positions 1 and 3. | 2.15 | 1 | 0 | butadiene | carcinogenic agent; mutagen |
acrolein [no description available] | 2.87 | 4 | 0 | enal | herbicide; human xenobiotic metabolite; toxin |
3-hydroxybutanal [no description available] | 2.41 | 1 | 0 | | |
1-pentene 1-pentene: structure in first source | 2.1 | 1 | 0 | | |
n-butylamine n-butylamine: RN given refers to parent cpd. butan-1-amine : A primary aliphatic amine that is butane substituted by an amino group at position 1. | 1.96 | 1 | 0 | primary aliphatic amine | |
pentanal pentanal : A saturated fatty aldehyde composed from five carbons in a straight chain. | 3.63 | 9 | 0 | saturated fatty aldehyde | plant metabolite |
cyclohexene cyclohexene : A cycloalkene that is cylohexane with a single double bond. | 2.15 | 1 | 0 | cycloalkene | |
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. | 3.16 | 5 | 0 | medium-chain fatty aldehyde; n-alkanal; saturated fatty aldehyde | biomarker |
lauric acid methyl ester methyl laurate : A fatty acid methyl ester of lauric acid. | 2.11 | 1 | 0 | dodecanoate ester; fatty acid methyl ester | metabolite |
octyl acetate octyl acetate : The acetate ester of octan-1-ol. | 2.15 | 1 | 0 | acetate ester | plant metabolite |
decanaldehyde decanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). | 2.1 | 1 | 0 | medium-chain fatty aldehyde; n-alkanal; saturated fatty aldehyde | antifungal agent; fragrance; plant metabolite |
ethyl acetate ethyl acetate : The acetate ester formed between acetic acid and ethanol. | 2 | 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 |
cyclopentane Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution. | 3.35 | 1 | 0 | cycloalkane; cyclopentanes; volatile organic compound | non-polar solvent |
thiazoles [no description available] | 2 | 1 | 0 | 1,3-thiazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
bicuculline Bicuculline: An isoquinoline alkaloid obtained from Dicentra cucullaria and other plants. It is a competitive antagonist for GABA-A receptors.. bicuculline : A benzylisoquinoline alkaloid that is 6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline which is substituted at the 5-pro-S position by a (6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl group. A light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species. | 2.01 | 1 | 0 | benzylisoquinoline alkaloid; isoquinoline alkaloid; isoquinolines | agrochemical; central nervous system stimulant; GABA-gated chloride channel antagonist; GABAA receptor antagonist; neurotoxin |
cyanogen bromide Cyanogen Bromide: Cyanogen bromide (CNBr). A compound used in molecular biology to digest some proteins and as a coupling reagent for phosphoroamidate or pyrophosphate internucleotide bonds in DNA duplexes. | 1.97 | 1 | 0 | | |
2-methylbenzaldehyde 2-methylbenzaldehyde: structure in first source. o-tolualdehyde : A tolualdehyde compound with the methyl substituent at the 2-position. | 2.13 | 1 | 0 | tolualdehyde | plant metabolite |
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. | 2.49 | 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. | 2.05 | 1 | 0 | methylbutanal | flavouring agent; plant metabolite; Saccharomyces cerevisiae metabolite; volatile oil component |
1-penten-3-ol [no description available] | 2.15 | 1 | 0 | alcohol | |
laurolactam laurolactam: structure in first source | 2.11 | 1 | 0 | azamacrocycle; keratan 6'-sulfate | |
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. | 2.46 | 2 | 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 |
dimethyl trisulfide [no description available] | 2.01 | 1 | 0 | organic trisulfide | |
n-hydroxy-4-acetylaminobiphenyl N-hydroxy-4-acetylaminobiphenyl: structure. N-hydroxy-4-acetylaminobiphenyl : A hydroxamic acid that is biphenyl-4-amine bearing N-hydroxy and N-acetyl substituents. | 1.98 | 1 | 0 | hydroxamic acid | |
mercury Mercury: A silver metallic element that exists as a liquid at room temperature. It has the atomic symbol Hg (from hydrargyrum, liquid silver), atomic number 80, and atomic weight 200.59. Mercury is used in many industrial applications and its salts have been employed therapeutically as purgatives, antisyphilitics, disinfectants, and astringents. It can be absorbed through the skin and mucous membranes which leads to MERCURY POISONING. Because of its toxicity, the clinical use of mercury and mercurials is diminishing.. mercury(0) : Elemental mercury of oxidation state zero. | 2.02 | 1 | 0 | elemental mercury; zinc group element atom | neurotoxin |
platinum Platinum: A heavy, soft, whitish metal, resembling tin, with atomic number 78, atomic weight 195.084, symbol Pt. It is used in manufacturing equipment for laboratory and industrial use. It occurs as a black powder (platinum black) and as a spongy substance (spongy platinum) and may have been known in Pliny's time as alutiae. | 2.1 | 1 | 0 | elemental platinum; nickel group element atom; platinum group metal atom | |
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. | 2.08 | 1 | 0 | titanium group element atom | |
chromium Chromium: A trace element that plays a role in glucose metabolism. It has the atomic symbol Cr, atomic number 24, and atomic weight 52. According to the Fourth Annual Report on Carcinogens (NTP85-002,1985), chromium and some of its compounds have been listed as known carcinogens.. chromium ion : An chromium atom having a net electric charge.. chromium atom : A chromium group element atom that has atomic number 24. | 2.1 | 1 | 0 | chromium group element atom; metal allergen | micronutrient |
cupric chloride cupric chloride: RN given refers to unlabeled parent cpd. copper(II) chloride : An inorganic chloride of copper in which the metal is in the +2 oxidation state. | 2.4 | 2 | 0 | copper molecular entity; inorganic chloride | EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor |
chromic acid [no description available] | 2.1 | 1 | 0 | chromium oxoacid | oxidising agent |
chromates Chromates: Salts of chromic acid containing the CrO(2-)4 radical.. chromate(2-) : A chromium oxoanion resulting from the removal of two protons from chromic acid. | 2.1 | 1 | 0 | chromium oxoanion; divalent inorganic anion | oxidising agent |
fluorosulfonic acid perfluorosulfonic acid: sulfonated tetrafluoroethylene-based fluoropolymer–copolymer | 2.08 | 1 | 0 | sulfur oxoacid | NMR solvent |
galactose aldohexose : A hexose with a (potential) aldehyde group at one end. | 2.05 | 1 | 0 | | |
chromium chromium hexavalent ion: a human respiratory carcinogen | 2.1 | 1 | 0 | chromium cation; monoatomic hexacation | |
n-hydroxyphenacetin N-hydroxyphenacetin: RN given refers to parent cpd; structure | 1.98 | 1 | 0 | | |
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. | 2.76 | 3 | 0 | benzenes; phenyl acetates | |
4-anisaldehyde 4-anisaldehyde: RN given refers to cpd with specified locants for methoxy moieties; structure in Merck, 9th ed, #696. p-methoxybenzaldehyde : A member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. | 1.99 | 1 | 0 | benzaldehydes | bacterial metabolite; human urinary metabolite; insect repellent; plant metabolite |
4-heptanone 4-heptanone: marker in diabetes mellitus urine. 4-heptanone : A dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. | 1.92 | 1 | 0 | dialkyl ketone | biomarker; human urinary metabolite; human xenobiotic metabolite; rat 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. | 1.99 | 1 | 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. | 2.46 | 2 | 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. | 2.96 | 4 | 0 | medium-chain fatty aldehyde; n-alkanal; saturated fatty aldehyde | human metabolite; plant metabolite |
alkenes [no description available] | 2.5 | 2 | 0 | | |
tobramycin Tobramycin: An aminoglycoside, broad-spectrum antibiotic produced by Streptomyces tenebrarius. It is effective against gram-negative bacteria, especially the PSEUDOMONAS species. It is a 10% component of the antibiotic complex, NEBRAMYCIN, produced by the same species.. tobramycin : A amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring. | 2.02 | 1 | 0 | amino cyclitol glycoside | antibacterial agent; antimicrobial agent; toxin |
4-(n-methyl-n-nitrosamino)-1-(3-pyridyl)-1-butanone 4-(N-methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone: structure; from tobacco smoke | 2.06 | 1 | 0 | nitrosamine; pyridines | |
3-methyl-2-butenal 3-methylbut-2-enal : An enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. | 2 | 1 | 0 | enal | metabolite |
glutathione disulfide Glutathione Disulfide: A GLUTATHIONE dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. | 2 | 1 | 0 | glutathione derivative; organic disulfide | Escherichia coli metabolite; mouse metabolite |
oxazolidin-2-one Oxazolidinones: Derivatives of oxazolidin-2-one. They represent an important class of synthetic antibiotic agents.. oxazolidin-2-one : An oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2.. oxazolidinone : An oxazolidine containing one or more oxo groups. | 2.21 | 1 | 0 | carbamate ester; oxazolidinone | metabolite |
nicotine (S)-nicotine : A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. | 2.06 | 1 | 0 | 3-(1-methylpyrrolidin-2-yl)pyridine | anxiolytic drug; biomarker; immunomodulator; mitogen; neurotoxin; nicotinic acetylcholine receptor agonist; peripheral nervous system drug; phytogenic insecticide; plant metabolite; psychotropic drug; teratogenic agent; xenobiotic |
4-hydroxybenzylamine 4-hydroxybenzylamine: RN given refers to parent cpd | 1.96 | 1 | 0 | aromatic amine | |
proline Proline: A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons.. proline : An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. | 2.21 | 1 | 0 | amino acid zwitterion; glutamine family amino acid; L-alpha-amino acid; proline; proteinogenic amino acid | algal metabolite; compatible osmolytes; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite |
hydroxyl radical Hydroxyl Radical: The univalent radical OH. Hydroxyl radical is a potent oxidizing agent. | 2.1 | 1 | 0 | oxygen hydride; oxygen radical; reactive oxygen species | |
2-n-propylthiazolidine-4-carboxylic acid 2-n-propylthiazolidine-4-carboxylic acid: cystene prodrug; structure in first source | 2 | 1 | 0 | | |
lignin Lignin: The most abundant natural aromatic organic polymer found in all vascular plants. Lignin together with cellulose and hemicellulose are the major cell wall components of the fibers of all wood and grass species. Lignin is composed of coniferyl, p-coumaryl, and sinapyl alcohols in varying ratios in different plant species. (From Merck Index, 11th ed). lignin : A polyphenylpropanoid derived from three monolignol monomers: trans-p-coumaryl alcohol, coniferol and trans-sinapyl alcohol. There is extensive cross-linking and no defined primary structure. | 2.08 | 1 | 0 | | |
2-butenal crotonaldehyde : An enal consisting of propene having a formyl group at the 1-position. | 2.85 | 4 | 0 | enal | |
bromochloroacetic acid Keratins: A class of fibrous proteins or scleroproteins that represents the principal constituent of EPIDERMIS; HAIR; NAILS; horny tissues, and the organic matrix of tooth ENAMEL. Two major conformational groups have been characterized, alpha-keratin, whose peptide backbone forms a coiled-coil alpha helical structure consisting of TYPE I KERATIN and a TYPE II KERATIN, and beta-keratin, whose backbone forms a zigzag or pleated sheet structure. alpha-Keratins have been classified into at least 20 subtypes. In addition multiple isoforms of subtypes have been found which may be due to GENE DUPLICATION.. bromochloroacetic acid : A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5degreeC), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. | 2.03 | 1 | 0 | 2-bromocarboxylic acid; monocarboxylic acid; organochlorine compound | |
sesquiterpenes [no description available] | 2.15 | 1 | 0 | | |
longifolene longifolene: from plant products; RN given refers to (1S-(1alpha,3abeta,4alpha,8abeta))-isomer; structure given in first source | 2.15 | 1 | 0 | longifolene | |
digitoxose [no description available] | 2.05 | 1 | 0 | | |
nadp [no description available] | 2.51 | 2 | 0 | | |
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. | 2.43 | 2 | 0 | C-nitro compound; phenylhydrazines | reagent |
vitamin k semiquinone radical vitamin K semiquinone radical: found in active preparations of vitamin K-dependent carboxylase. vitamin K : Any member of a group of fat-soluble 2-methyl-1,4-napthoquinones that exhibit biological activity against vitamin K deficiency. Vitamin K is required for the synthesis of prothrombin and certain other blood coagulation factors. | 1.98 | 1 | 0 | | |
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. | 2.13 | 1 | 0 | carotenoid beta-end derivative; cyclic carotene | antioxidant; biological pigment; cofactor; ferroptosis inhibitor; human metabolite; mouse metabolite; plant metabolite; provitamin A |
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. | 2.35 | 2 | 0 | 2-hexenal | antibacterial agent; flavouring agent; plant metabolite |
4-hydroxy-2-hexenal 4-hydroxy-2-hexenal: metabolite from senecionine; RN given refers to cpd without isomeric designation | 2.13 | 1 | 0 | fatty aldehyde | |
(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. | 2.1 | 1 | 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. | 2.1 | 1 | 0 | polyunsaturated fatty aldehyde | apoptosis inducer; nematicide |
beta-nitrostyrene beta-nitrostyrene: RN given refers to cpd without isomeric designation | 2.1 | 1 | 0 | | |
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 | 1 | 0 | 2-pentenal | plant metabolite |
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 | 1 | 0 | cysteinium | fundamental metabolite |
2,6-nonadienal, (e,z)-isomer 2,4-nonadienal: RN given for (trans,trans)-isomer; structure in first source | 2.1 | 1 | 0 | polyunsaturated fatty aldehyde | |
chlorophyll chlorophyll a': RN refers to (SP-4-2-(3S-(3alpha(2E,7S*,11S*),4beta,21alpha)))-isomer | 2.13 | 1 | 0 | | |
olivose olivose: RN given for (D)-isomer | 2.05 | 1 | 0 | hexose | |
sepharose agarose : A linear polysaccharide made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by alpha-(1->3)- and beta-(1->4)-linkages. | 1.97 | 1 | 0 | | |
nad NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. | 3.39 | 7 | 0 | organophosphate oxoanion | cofactor; human metabolite; hydrogen acceptor; Saccharomyces cerevisiae metabolite |
chlorophyll a Chlorophyll: Porphyrin derivatives containing magnesium that act to convert light energy in photosynthetic organisms.. chlorophyll : A family of magnesium porphyrins, defined by the presence of a fifth ring beyond the four pyrrole-like rings. The rings can have various side chains which usually include a long phytol chain. | 2.13 | 1 | 0 | chlorophyll; methyl ester | cofactor |
chitosan [no description available] | 2.08 | 1 | 0 | | |
ascorbic acid Ascorbic Acid: A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant.. L-ascorbic acid : The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.. L-ascorbate : The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants.. vitamin C : Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms. | 2.02 | 1 | 0 | ascorbic acid; vitamin C | coenzyme; cofactor; flour treatment agent; food antioxidant; food colour retention agent; geroprotector; plant metabolite; skin lightening agent |
alcohol oxidase [no description available] | 2.25 | 1 | 0 | | |
deoxyguanosine [no description available] | 1.99 | 1 | 0 | purine 2'-deoxyribonucleoside; purines 2'-deoxy-D-ribonucleoside | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
guanosine ribonucleoside : Any nucleoside where the sugar component is D-ribose. | 1.96 | 1 | 0 | guanosines; purines D-ribonucleoside | fundamental metabolite |
pheophytin a pheophytin a: structure given in first source; RN given refers to (3S-(3alpha(2E,7S*,11S*),4beta,21beta))-isomer | 2.13 | 1 | 0 | | |
8-hydroxy-2'-deoxyguanosine 8-Hydroxy-2'-Deoxyguanosine: Common oxidized form of deoxyguanosine in which C-8 position of guanine base has a carbonyl group.. 8-hydroxy-2'-deoxyguanosine : Guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage. | 1.99 | 1 | 0 | guanosines | biomarker |