Exact Mass: 224.1291476
Exact Mass Matches: 224.1291476
Found 500 metabolites which its exact mass value is equals to given mass value 224.1291476,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Vomifoliol
A fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. (6S,9R)-vomifoliol is a (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has a role as a phytotoxin and a metabolite. It is an enantiomer of a (6R,9S)-vomifoliol. Vomifoliol is a natural product found in Sida acuta, Macrococculus pomiferus, and other organisms with data available. A (6S)-vomifoliol with a R configuration for the hydroxy group at position 9.
1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine
1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine is a food-related mutagen, reported to be the most abundant heterocyclic amine found in cooked meat and fish. Food-related mutagen, reported to be the most abundant heterocyclic amine found in cooked meat and fish CONFIDENCE standard compound; INTERNAL_ID 8317 CONFIDENCE standard compound; INTERNAL_ID 2293 CONFIDENCE standard compound; INTERNAL_ID 9 D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
Methyl jasmonate
Acquisition and generation of the data is financially supported in part by CREST/JST. Flavouring ingredient. From Jasminum grandiflorum (royal jasmine) D006133 - Growth Substances > D010937 - Plant Growth Regulators lo Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate is an endogenous metabolite. Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate is an endogenous metabolite.
Methyl epijasmonate
Flavouring compound [Flavornet]. Methyl epijasmonate is found in lemon. D006133 - Growth Substances > D010937 - Plant Growth Regulators
Vomifoliol
Vomifoliol, also known as (+/-)-6-hydroxy-3-oxo-alpha-ionol, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Vomifoliol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vomifoliol is a fruity tasting compound found in common grape, which makes vomifoliol a potential biomarker for the consumption of this food product.
Butalbital
Butalbital, 5-allyl-5-isobutylbarbituric acid, is a barbiturate with an intermediate duration of action. It has the same chemical formula as talbutal but a different structure. Butalbital is often combined with other medications, such as acetaminophen or aspirin, and is commonly prescribed for the treatment of pain and headache. [Wikipedia] C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
(4-Hydroxybenzoyl)choline
(4-Hydroxybenzoyl)choline is found in herbs and spices. (4-Hydroxybenzoyl)choline is an alkaloid from white mustard (Sinapis alba
13-Oxo-9,11-tridecadienoic acid
13-Oxo-9,11-tridecadienoic acid is found in cereals and cereal products. 13-Oxo-9,11-tridecadienoic acid is a stress metabolite of the pseudocereal Chenopodium album (lambsquarters Stress metabolite of the pseudocereal Chenopodium album (lambsquarters). 13-Oxo-9,11-tridecadienoic acid is found in cereals and cereal products.
Annuionone A
Annuionone A is found in fats and oils. Annuionone A is a constituent of Helianthus annuus (sunflower) Constituent of Helianthus annuus (sunflower). Annuionone A is found in sunflower and fats and oils.
Epoxyeremopetasinorol
Epoxyeremopetasinorol is found in green vegetables. Epoxyeremopetasinorol is a constituent of Petasites japonicus (sweet coltsfoot)
(8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide
(8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide is found in fats and oils. (8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide is a constituent of Helianthus annuus (sunflower). Constituent of Helianthus annuus (sunflower). (8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide is found in fats and oils.
Annuionone C
Annuionone C is found in fats and oils. Annuionone C is a constituent of Helianthus annuus (sunflower) Constituent of Helianthus annuus (sunflower). Annuionone C is found in fats and oils.
Octyl 2-furoate
Octyl 2-furoate is a flavouring ingredient. Flavouring ingredient
Furfuryl octanoate
Furfuryl octanoate is a flavouring ingredient. Flavouring ingredient
3-Methylbutyl 2-furanbutanoate
3-Methylbutyl 2-furanbutanoate is a flavouring ingredient. Flavouring ingredient
2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine
Strecker degradation product formed from 2,3-butanedione and methionine. Strecker degradation product formed from 2,3-butanedione and methionine
3-Methyl-5-pentyl-2-furanpropanoic acid
3-Methyl-5-pentyl-2-furanpropanoic acid is a furan fatty acid (F-acid). F-acids are heterocyclic fatty acids containing a central furan moiety with a carboxylalkyl chain (mostly 7, 9, 11, or 13 carbons) in the 2-position and an alkyl chain (mostly 3 or 5 carbons) in the 5-position. Despite being found in low concentrations in food lipids, they are excellent antixoxidants and radical scavengers. This allows them to play an important role in preventing lipid peroxidation and protecting polyunsaturated fatty acids. They are often incorporated into phospholipids and cholesterol esters of fish and other marine organisms. 3-Methyl-5-pentyl-2-furanpropanoic acid, in particular, can be described by the shorthand notation 3M5. This refers to its 3-carbon carboxyalkyl moiety, the methyl substitution in the 3-position of its furan moiety, and its 5-carbon alkyl moiety. It has been identified in the crayfish hepatopancreas.
Enallylpropymal
Isamoxole
C12H20N2O2 (224.15247000000002)
C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist
3,5-Dihydroxy-6,7-megastigmadien-9-one
3,5-dihydroxy-6,7-megastigmadien-9-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3,5-dihydroxy-6,7-megastigmadien-9-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dihydroxy-6,7-megastigmadien-9-one can be found in common grape, which makes 3,5-dihydroxy-6,7-megastigmadien-9-one a potential biomarker for the consumption of this food product.
grasshopper ketone
A member of the class of allenes that is cyclohexane substituted by 3-oxobut-1-en-1-ylidene, methyl, hydroxy, hydroxy, methyl and methyl groups at positions 1, 2, 2, 4, 6 and 6, respectively (the 2R,3R,4S-stereoisomer). It is isolated from the grasshopper, Romalea microptera.
Vinylbital
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
Deoxyneo-beta-hydroxyaspergillic acid
C12H20N2O2 (224.15247000000002)
4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-3-buten-2-one
(+)-4-(3,4-dihydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexenone|9,10-dihydroxy-4,7-megastigmadien-3-one
2-(2-Methoxy-4-n-propyl-phenoxy)-propan-1-ol|2-<2-Methoxy-4-n-propyl-phenoxy>-propan-1-ol
3-cyanomethyl-6-prenylindole|6-dimethylallylindole-3-acetonitrile
4-methoxy-oxyphyllenone A|4beta-methoxy-11,12,13-trinor-5-eudesmene-7-one
(E)-4-((1S,3R,4R)-1-hydroxy-4,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-1-en-3-o-ne
(2S,5S)-2-hydroxy-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
(4S,3E)-4-hydroxy-5-methylene-3-octylidenedihydrofuran-2-one|isokotomolide A
2-(1-hydroxy-ethyl)-4,4,7a-trimethyl-4,5,7,7a-tetrahydro-2H-benzofuran-6-one|3-Oxo-actinidol|3-oxoactinidol|dihydro-oxoactinidol
11-Aldehyde-3beta-3,11-Dihydroxy-5-megastigmen-9-one
2,6-dimethylheptyl hydrogen sulfate
An alkyl sulfate that is the sulfuric ester of 2,6-dimethylheptan-1-ol.
Atenolol-desisopropyl
A member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-amino-2-oxoethyl)phenoxy]methyl group at position 1. It is a metabolite of the drug atenolol. CONFIDENCE standard compound; EAWAG_UCHEM_ID 2670 EAWAG_UCHEM_ID 2670; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 2024
4-Hydroxybenzoylcholine
IPB_RECORD: 222; CONFIDENCE confident structure
Methyl Jasmonate
D006133 - Growth Substances > D010937 - Plant Growth Regulators Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate is an endogenous metabolite. Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate is an endogenous metabolite.
butalbital
C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
2-(6-methyl-7-oxooctyl)-2H-furan-5-one [IIN-based on: CCMSLIB00000848756]
2-(6-methyl-7-oxooctyl)-2H-furan-5-one [IIN-based: Match]
Epoxyeremopetasinorol
(8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide
FA 13:3;O
D006133 - Growth Substances > D010937 - Plant Growth Regulators A jasmonate ester that is the methyl ester of jasmonic acid. Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate is an endogenous metabolite. Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate is an endogenous metabolite.
Silane, (1,6-dihydro-6,6-dimethyl-3H-furo[3,4-c]pyran-4-yl)trimethyl- (9CI)
C12H20O2Si (224.12325000000004)
tert-Butyl (2-(hydroxymethyl)pyridin-3-yl)carbamate
tert-Butyl 4-cyano-4-methylpiperidine-1-carboxylate
C12H20N2O2 (224.15247000000002)
N-[6-(prop-2-enoylamino)hexyl]prop-2-enamide
C12H20N2O2 (224.15247000000002)
1-(4-CHLORO-3-TRIFLUOROMETHYL-PHENYL)-PYRROLE-2,5-DIONE
(4-METHOXY-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER
(1-BROMO-NAPHTHALEN-2-YL)METHYLAMINE
C12H20N2O2 (224.15247000000002)
(3,3-DIETHOXY-PROPYL)-PYRIDIN-4-YL-AMINE
C12H20N2O2 (224.15247000000002)
1-(PYRIDIN-2-YL)-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA[C]PYRIDINE
2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
C12H20N2O2 (224.15247000000002)
5-(4-METHYL-PIPERAZIN-1-YLMETHYL)-FURAN-2-CARBOXYLIC ACID
VINBARBITAL
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
Benzenamine,N,N-dimethyl-4-[2-(4-pyridinyl)ethenyl]-
2-(1H-indol-3-yl)-2-methylpropan-1-amine,hydrochloride
tert-Butyl 5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate
4-([tert-Butyl(dimethyl)silyl]oxy)phenol
C12H20O2Si (224.12325000000004)
3-((4-CHLOROPIPERIDIN-1-YL)METHYL)-5-METHYLPYRIDINE
4-Fluoro-5-(4-methylpiperazin-1-yl)benzene-1,2-diamine
tert-butyl (6-(hydroxymethyl)pyridin-2-yl)carbamate
tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate
Ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate
tert-Butyl (3-(hydroxymethyl)pyridin-2-yl)carbamate
1-N-BOC-PIPERIDINE-3-METHYL NITRILE
C12H20N2O2 (224.15247000000002)
(3-Butoxy-4-methoxyphenyl)boronic acid
C11H17BO4 (224.12198320000002)
(3-ISOBUTOXY-4-METHOXYPHENYL)BORONIC ACID
C11H17BO4 (224.12198320000002)
tert-Butyl 4-formyl-3,5-dimethyl-1H-pyrazole-1-carboxylate
3-(2-CYANO-ACETYL)-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
1-(4-Aminophenoxy)-3-((1-methylethyl)amino)-2-propanol
C12H20N2O2 (224.15247000000002)
2-(4-Piperidinyl)-4-oxazolecarboxylic acid ethyl ester
8-METHYL-2-(PYRIDIN-2-YL)IMIDAZO[1,2-A]PYRIDIN-3-AMINE
Febuprol
C78276 - Agent Affecting Digestive System or Metabolism > C66913 - Cholagogues or Choleretic Agents D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics
4-METHYL-6-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]-PYRIDIN-3-AMINE
1H-2-Benzopyran,3,4-dihydro-3-methyl-3-phenyl-(9CI)
1H-Indole,7-ethyl-2,3-dihydro-2-(4-pyridinyl)-(9CI)
TERT-BUTYL 4-(PROP-2-YN-1-YL)PIPERAZINE-1-CARBOXYLATE
C12H20N2O2 (224.15247000000002)
3-fluoro-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine
2-(1-Hydroxy-3-Methylbutylidene)-5,5-Dimethyl-1,3-Cyclohexanedione
tert-Butyl (5-(hydroxymethyl)pyridin-2-yl)carbamate
(R)-TERT-BUTYL 3-(CYANOMETHYL)PIPERIDINE-1-CARBOXYLATE
C12H20N2O2 (224.15247000000002)
tert-butyl N-(1-methyl-6-oxopyridin-3-yl)carbamate
3-methylbenzene-1,2-diamine,2-methyloxirane,oxirane
C12H20N2O2 (224.15247000000002)
(S)-TERT-BUTYL 3-(CYANOMETHYL)PIPERIDINE-1-CARBOXYLATE
C12H20N2O2 (224.15247000000002)
Urea, N-(2,4-dihydroxyphenyl)-N-(1,1-dimethylethyl)- (9CI)
(3-Butoxy-5-methoxyphenyl)boronic acid
C11H17BO4 (224.12198320000002)
(5-Hydroxymethyl-pyridin-2-yl)-carbamic acid tert-butyl ester
5-Boc-4,6,7-trihydro-1,2,3-triazolo[1,5-a]pyrazine
2-amino-2-(4-{[2-(methyloxy)ethyl]oxy}phenyl)acetamide
2-FLUORO-4-N-PENTYLOXYACETOPHENONE
C13H17FO2 (224.12125140000003)
2-(2-N-butyl-4-hydroxy-6-methylpyrimidin-5-yl)acetic acid
1H-Imidazolium, 1,2-dimethyl-3-(2-propenyl)-, tetrafluoroborate(1-)
C8H13BF4N2 (224.11078559999999)
p-Methylphenethyl Methyl Dimethoxysilane
C12H20O2Si (224.12325000000004)
3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-ylboronic acid
C10H17BN2O3 (224.13321620000002)
2-(dimethylamino)-6-Methylpyrimidin-4-yl dimethylcarbamate
7H-Pyrrolo[2,3-d]pyrimidin-4-amine,7-(phenylmethyl)-
2-Isobutoxy-6-methoxyphenylboronic acid
C11H17BO4 (224.12198320000002)
1,3-dihydro-imidazol-2-one-5-cyclopentylethyl-4-carboxylic acid
1H-Indole,2,3-dihydro-4,6-dimethyl-2-(2-pyridinyl)-(9CI)
nifenalol
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist
1H-Indole,2,3-dihydro-4,7-dimethyl-2-(4-pyridinyl)-(9CI)
3-Buten-2-one, 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-
4-Hydroxy-6-(2-oxoheptyl)pyran-2-one
A pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 2-oxoheptyl groups respectively.
3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4R,3R)-(E)-(+/-)-
tert-butyl N-[(E)-1-(furan-2-yl)ethylideneamino]carbamate
(2S)-2,6-dimethylheptyl hydrogen sulfate
The (S)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate.
4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 1,6,7,8,9,9a-hexahydro-4-oxo-, ethyl ester
Silane, trimethyl[2-(phenylmethoxy)ethoxy]-
C12H20O2Si (224.12325000000004)
2-Methoxyphenylethyl trimethylsilyl ether
C12H20O2Si (224.12325000000004)
Methyl 4-hydroxy-2-methoxy-3,5,6-trimethylbenzoate
Benzenemethanol, 3,5-dimethoxy-alpha-(2-methylpropyl)-
Talbutal
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
Isamoxole
C12H20N2O2 (224.15247000000002)
C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist
3,5-Dihydroxy-6,7-megastigmadien-9-one
3,5-dihydroxy-6,7-megastigmadien-9-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3,5-dihydroxy-6,7-megastigmadien-9-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dihydroxy-6,7-megastigmadien-9-one can be found in common grape, which makes 3,5-dihydroxy-6,7-megastigmadien-9-one a potential biomarker for the consumption of this food product.
7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one
2-Amino-5-(diaminomethylideneazaniumyl)-2-(difluoromethyl)pentanoate
Senkyunolide H
Senkyunolide H is a natural compound isolated from Ligusticum chuanxiong Hort[1]. Senkyunolide H is a natural compound isolated from Ligusticum chuanxiong Hort[1]. Senkyunolide I, isolated from Ligusticum chuanxiong Hort, is an anti-migraine compound. Senkyunolide I protects rat brain against focal cerebral ischemia-reperfusion injury by up-regulating p-Erk1/2, Nrf2/HO-1 and inhibiting caspase 3[1][2]. Senkyunolide I, isolated from Ligusticum chuanxiong Hort, is an anti-migraine compound. Senkyunolide I protects rat brain against focal cerebral ischemia-reperfusion injury by up-regulating p-Erk1/2, Nrf2/HO-1 and inhibiting caspase 3[1][2].
(5Z,9Z)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione
Marinoquinoline B
A pyrroloquinoline that is 3H-pyrrolo[2,3-c]quinoline substituted by an isobutyl group at position 4. It is a natural product found in Ohtaekwangia kribbensis.
(2S,3S,4R,5R)-2-(4-aminophenyl)-5-hydroxymethylpyrrolidine-3,4-diol
(2R)-2,6-dimethylheptyl hydrogen sulfate
The (R)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate.
N-[4-(4-hydroxy-1-piperidinyl)but-2-ynyl]-N-methylacetamide
C12H20N2O2 (224.15247000000002)
ethyl N-[1-(diethylamino)ethylidene]phosphoramidofluoridate
7-Methyloctyl hydrogen sulfate
An alkyl sulfate that is 7-methyloctyl ester of sulfuric acid.
Lavendiol
An olefinic compound that is (6E,8E,10E)-dodeca-6,8,10-trien-5-one substituted by a hydroxy group at positions 1 and 3S, and by a methyl group at position 4. It is a polyketide synthesized by a silent biosynthetic gene cluster from Streptomyces lavendulae.
N-(prop-2-en-1-yl)-5H-pyrimido[5,4-b]indol-4-amine
3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid
A dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5 and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer).
6-Methoxy-3-(3-methylbut-2-enyl)benzene-1,2,4-triol
7-Methoxy-2,2-dimethyl-3,4-dihydrochromene-4,5-diol
2-[2-(7H-purin-1-ium-6-ylamino)ethoxy]ethanol
C9H14N5O2+ (224.11474440000003)
2-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-methoxybenzene-1,3-diol
2-[(3,3-Dimethyloxiran-2-yl)methyl]-5-methoxybenzene-1,3-diol
[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium
[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium
5-(2-Aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol
C12H20N2O2 (224.15247000000002)
4-(2-Aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol
C12H20N2O2 (224.15247000000002)
Trimethyl-(2-phenoxy-propoxy)silane
C12H20O2Si (224.12325000000004)
2-Isopropylbenzenethiol, TMS derivative
C12H20SSi (224.10549200000003)
4-Isopropylbenzenethiol, TMS derivative
C12H20SSi (224.10549200000003)
(3-Phenylthiopropyl)trimethylsilane
C12H20SSi (224.10549200000003)
Silane, trimethyl(2-propoxyphenoxy)-
C12H20O2Si (224.12325000000004)
Silane, trimethyl(2-isopropoxyphenoxy)-
C12H20O2Si (224.12325000000004)
2-Methoxy-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one
Methyl (1S,2R,(4A)R,(8A)R)-1,2,3,5,6,7,8,(8A)-octahydro-2-methylnaphthalen-4(4A)H-one-1-carboxylate
Methyl 3-ethyl-4-hydroxytricyclo(4.3.0.0(1,5))nonane-5-carboxylate
2-deuterio-2-phenyl-3,4-dihydro-1H-naphthalen-1-ol
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
PhIP
D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
(3R,7S)-Methyl jasmonate
D006133 - Growth Substances > D010937 - Plant Growth Regulators
4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxyphenol
tert-butyl 4-hydroxy-3-methoxybenzoate
A benzoate ester that is tert-butyl benzoate that carries a methoxy group at position 3 and a hydroxy group at position 4 of the phenyl ring.
2,4,6-trihydroxyphenylhexan-1-one
A 2-acylphloroglucinol in which the acyl group is specified as hexanoyl. It is the intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1).
Nε,Nε,Nε-Trimethyllysine (chloride)
Nε,Nε,Nε-Trimethyllysine chloride serves as a precursor for gut flora-dependent formation of N,N,N-trimethyl-5-aminovaleric acid (TMAVA)[1].
8a-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1h-2-benzopyran-6-one
3-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(hydroxymethyl)-3h-oxepin-2-one
2-ethyl-4-(hydroxymethyl)-2-methyl-5-(sec-butyl)cyclopent-4-ene-1,3-dione
methyl 2-[(1r,2r)-3-methoxy-5-oxo-2-[(1z)-prop-1-en-1-yl]cyclopent-3-en-1-yl]acetate
6-[(2e)-4-hydroxypent-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
(3z,4s)-4-hydroxy-5-methylidene-3-octylideneoxolan-2-one
4-methoxy-7-propyl-5h,7h,8h-pyrano[3,2-c]pyran-2-one
4-(2,3-dihydroxybutylidene)-3,5,5-trimethylcyclohex-2-en-1-one
1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol
methyl (3z,5e)-5-methoxy-2-methyl-7-oxocycloocta-3,5-diene-1-carboxylate
2-(1-hydroxyethyl)-4,4,7a-trimethyl-5,7-dihydro-2h-1-benzofuran-6-one
4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one
5-hydroxy-2-(3-hydroxy-3-methylbut-1-en-1-yl)-5-methylcyclohex-2-ene-1,4-dione
4-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-one
6-methoxy-3,7-dimethyl-3,4-dihydro-1h-2-benzopyran-1,8-diol
(7r,8r,8as)-7,8-dihydroxy-3,4,7-trimethyl-8,8a-dihydro-1h-isochromen-6-one
8-hydroxy-4-methyl-7-methylidene-octahydro-1h-naphthalene-1-carboxylic acid
methyl 2-{3-methoxy-5-oxo-2-[(1z)-prop-1-en-1-yl]cyclopent-3-en-1-yl}acetate
3-[(1r,2s)-3-oxo-2-[(2z)-pent-2-en-1-yl]cyclopentyl]propanoic acid
6-(2-hydroxypropyl)-3-methyl-2-(sec-butyl)pyran-4-one
(4r,5s)-4-methyl-5-[(2z)-7-oxooct-2-en-1-yl]oxolan-2-one
(3z,6s,7r)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
6-[(2r)-butan-2-yl]-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one
C12H20N2O2 (224.15247000000002)
(1s,3r)-6-methoxy-3,7-dimethyl-3,4-dihydro-1h-2-benzopyran-1,8-diol
(5z)-5-(2-hydroxy-2-methylpropylidene)-3-methoxy-2,4,4-trimethylcyclopent-2-en-1-one
6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-(prop-1-en-1-yl)cyclohex-2-en-1-one
1,2,4-trimethoxy-5-(E-3'-methyloxiranyl)benzene
{"Ingredient_id": "HBIN000669","Ingredient_name": "1,2,4-trimethoxy-5-(E-3'-methyloxiranyl)benzene","Alias": "NA","Ingredient_formula": "C12H16O4","Ingredient_Smile": "CC1C(O1)C2=CC(=C(C=C2OC)OC)OC","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "34422","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(3S,5R,6S,7E)-5,6-epoxy-3-hydroxy-7-megaslig-men-9-one
{"Ingredient_id": "HBIN009653","Ingredient_name": "(3S,5R,6S,7E)-5,6-epoxy-3-hydroxy-7-megaslig-men-9-one","Alias": "NA","Ingredient_formula": "C13H20O3","Ingredient_Smile": "CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42840","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(3s,5r,6s,7 e)-5,6-epoxy-3-hydroxy-7-megastigmen-9-one
{"Ingredient_id": "HBIN009654","Ingredient_name": "(3s,5r,6s,7 e)-5,6-epoxy-3-hydroxy-7-megastigmen-9-one","Alias": "NA","Ingredient_formula": "C13H20O3","Ingredient_Smile": "CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C","Ingredient_weight": "224.3 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7122","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "14605580","DrugBank_id": "NA"}
(3 S, 5R, 6S, 7E)-5,6-epoxy-3-hydroxy 7-megastigmen-9-one
{"Ingredient_id": "HBIN009655","Ingredient_name": "(3 S, 5R, 6S, 7E)-5,6-epoxy-3-hydroxy 7-megastigmen-9-one","Alias": "NA","Ingredient_formula": "C13H20O3","Ingredient_Smile": "CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C","Ingredient_weight": "224.3 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42845","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "14605580","DrugBank_id": "NA"}
(3S, 5R, 6S, 7E)-5, 6-epoxy-3-hydroxy-7-megastigmene-9-one
{"Ingredient_id": "HBIN009656","Ingredient_name": "(3S, 5R, 6S, 7E)-5, 6-epoxy-3-hydroxy-7-megastigmene-9-one","Alias": "NA","Ingredient_formula": "C13H20O3","Ingredient_Smile": "CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41366","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6,7-epoxy-1,8-hexadecadiene-10,12,14-triyne
{"Ingredient_id": "HBIN012089","Ingredient_name": "6,7-epoxy-1,8-hexadecadiene-10,12,14-triyne","Alias": "NA","Ingredient_formula": "C16H16O","Ingredient_Smile": "NA","Ingredient_weight": "224.3","OB_score": "NA","CAS_id": "56319-24-5","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7612","PubChem_id": "NA","DrugBank_id": "NA"}
(6S,7E,9R)-roseoside
{"Ingredient_id": "HBIN012807","Ingredient_name": "(6S,7E,9R)-roseoside","Alias": "NA","Ingredient_formula": "C13H20O3","Ingredient_Smile": "CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41453","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
9-ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
{"Ingredient_id": "HBIN014091","Ingredient_name": "9-ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one","Alias": "9-Ethoxy-10-oxatricyclo[ 7.2.1.0(1, 6)] dodecan-11-one","Ingredient_formula": "C13H20O3","Ingredient_Smile": "CCOC12CCC3CCCCC3(C1)C(=O)O2","Ingredient_weight": "224.3 g/mol","OB_score": "74.22838301","CAS_id": "NA","SymMap_id": "SMIT04778","TCMID_id": "40850","TCMSP_id": "MOL002559","TCM_ID_id": "NA","PubChem_id": "586435","DrugBank_id": "NA"}
apocynol a
{"Ingredient_id": "HBIN016506","Ingredient_name": "apocynol a","Alias": "NA","Ingredient_formula": "C13H20O3","Ingredient_Smile": "CC(C=CC1C(=CC(=O)CC1(C)C)CO)O","Ingredient_weight": "224.3 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1527","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "11053300","DrugBank_id": "NA"}
(3s,9ar)-3-[(2s)-butan-2-yl]-1-hydroxy-3h,6h,7h,8h,9h,9ah-pyrido[1,2-a]pyrazin-4-one
C12H20N2O2 (224.15247000000002)
6,7-dimethyl-3-(sec-butyl)-1h,6h,7h,7ah-furo[3,4-c]pyran-4-one
(6r,7r)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
(2r,3s,4e)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol
7,8-dihydroxy-3,4,7-trimethyl-8,8a-dihydro-1h-isochromen-6-one
4-hydroxy-3-(1-hydroxyhex-4-en-1-yl)-2,5-dimethylcyclopent-2-en-1-one
2-{3-oxo-2-[(1z)-pent-1-en-1-yl]cyclopentyl}propanoic acid
n-(4-aminobutyl)-2,3-dihydroxybenzenecarboximidic acid
(2e,4e,6e)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid
3-(4-hydroxy-3-methylbut-2-en-1-yl)-5-(hydroxymethyl)-3h-oxepin-2-one
1-hydroxy-3-(sec-butyl)-3h,6h,7h,8h,9h,9ah-pyrido[1,2-a]pyrazin-4-one
C12H20N2O2 (224.15247000000002)
(2r,3r)-1-(4-hydroxyphenyl)-5-methylhexane-2,3-diol
methyl 2-[(1s,2r)-3-oxo-2-[(2z)-pent-2-en-1-yl]cyclopentyl]acetate
(4z)-4-[(2s,3s)-2,3-dihydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one
6-(4-hydroxypent-2-en-2-yl)-4-methoxy-3-methylpyran-2-one
methyl (1s,2r,3z,5e)-5-methoxy-2-methyl-7-oxocycloocta-3,5-diene-1-carboxylate
(4r,5r)-4-hydroxy-3-[(1r,4e)-1-hydroxyhex-4-en-1-yl]-2,5-dimethylcyclopent-2-en-1-one
(2r,3s)-1-[(1r)-4-hydroxy-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
(4s,9e,12r)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione
(3e,4s)-4-hydroxy-5-methylidene-3-octylideneoxolan-2-one
2-[(3r,4r)-3,4-dihydroxypentyl]-6-hydroxybenzaldehyde
(3s,8as)-8a-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1h-2-benzopyran-6-one
(4s)-4-[(2r)-2-methyl-5-oxooxolan-2-yl]cyclohex-1-ene-1-carboxylic acid
(3s,6e,8e,10e)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one
(4s)-4-hydroxy-4-(3-hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one
1-(2,4,6-trihydroxy-3,5-dimethylphenyl)butan-1-one
(3r,3ar,7s,8as)-6-(2-hydroxyethyl)-3,7-dimethyl-3h,3ah,4h,7h,8h,8ah-cyclohepta[b]furan-2-one
(6s,7r,7as)-6,7-dimethyl-4-(sec-butyl)-1h,6h,7h,7ah-furo[3,4-c]pyran-3-one
(1r,3s)-6-methoxy-3,7-dimethyl-3,4-dihydro-1h-2-benzopyran-1,8-diol
[1-carboxy-2-(4-hydroxyphenyl)ethyl]trimethylazanium
(2r,3s)-1-(4-hydroxyphenyl)-5-methylhexane-2,3-diol
6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
(3s,4r)-8-methoxy-3,5-dimethyl-3,4-dihydro-1h-2-benzopyran-4,6-diol
1-(4-hydroxy-3-methylbut-2-en-1-yl)-3-(hydroxymethyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
4-(3,4-dihydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one
(7s)-4-methoxy-7-propyl-5h,7h,8h-pyrano[3,2-c]pyran-2-one
2-[6-(3-methylbut-2-en-1-yl)-1h-indol-3-yl]acetonitrile
(2s)-4-[4-(2-hydroxyethyl)phenoxy]-2-methylbutan-1-ol
(5s,6r)-6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one
4-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-one
(3e)-4-[(1s,4r,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one
methyl 5-methoxy-2-methyl-7-oxocycloocta-3,5-diene-1-carboxylate
(4r,5r,6s)-6-hydroxy-5-[(1r)-1-hydroxy-2-oxopropyl]-4-[(1e)-prop-1-en-1-yl]cyclohex-2-en-1-one
(2r)-4-[(2r)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione
(4r,5r,6r)-6-hydroxy-5-[(1r)-1-hydroxy-2-oxopropyl]-4-[(1e)-prop-1-en-1-yl]cyclohex-2-en-1-one
(3s,3ar,7s,8ar)-6-(2-hydroxyethyl)-3,7-dimethyl-3h,3ah,4h,7h,8h,8ah-cyclohepta[b]furan-2-one
(4e)-4-[(2s,3s)-2,3-dihydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one
8-methoxy-3,5-dimethyl-3,4-dihydro-1h-2-benzopyran-1,6-diol
4-hydroxy-4-(3-hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one
methyl 2-[(1s,2s)-3-methoxy-5-oxo-2-[(1z)-prop-1-en-1-yl]cyclopent-3-en-1-yl]acetate
8-methoxy-3,5-dimethyl-3,4-dihydro-1h-2-benzopyran-4,6-diol
(2s,3s)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane
2-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidene-6h-pyran-4-one
(1r,4r,4as,8s,8as)-8-hydroxy-4-methyl-7-methylidene-octahydro-1h-naphthalene-1-carboxylic acid
3-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]propanoic acid
4-[(2s,3s)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol
(2s,7as)-2-[(1s)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2h-1-benzofuran-6-one
(4r)-4-[(1e,3s)-3,4-dihydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
(5r)-5-[(1r,5s)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one
(1r,2r,4ar,6r,8as)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
1-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]butane-1,3-dione
(4r,5s)-4-methyl-5-[(2z)-5-oxooct-2-en-1-yl]oxolan-2-one
(3as,4s,10s,10as)-2,6-diimino-4-methyl-octahydropyrrolo[1,2-c]purin-10-ol
5-(2-hydroxy-2-methylpropylidene)-3-methoxy-2,4,4-trimethylcyclopent-2-en-1-one
4-hydroxy-3-methyl-6-[(2s,4s)-4-methylhexan-2-yl]pyran-2-one
4-hydroxy-3,5-dimethyl-6-(3-methylpentyl)pyran-2-one
(1r,2r,4as,6r,8ar)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
methyl 2-{3-oxo-2-[(2z)-pent-2-en-1-yl]cyclopentyl}acetate
(1s,5r,8r)-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-3-one
1-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butane-1,3-dione
[(3as,4r,10ar)-2,6-diimino-octahydropyrrolo[1,2-c]purin-4-yl]methanol
1-[(1ar,1bs,2r,3s,5ar,6as)-3-hydroxy-1b,2-dimethyl-hexahydro-1ah-indeno[1,2-b]oxiren-6a-yl]ethanone
(3e)-4-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one
6,7-dimethyl-4-(sec-butyl)-1h,6h,7h,7ah-furo[3,4-c]pyran-3-one
6-(2-hydroxy-2-methylpropyl)-3-(2-methylpropyl)-1h-pyrazin-2-one
C12H20N2O2 (224.15247000000002)
(6s,7r,7as)-6,7-dimethyl-3-(sec-butyl)-1h,6h,7h,7ah-furo[3,4-c]pyran-4-one
3-[(1r)-1-hydroxy-2-methylpropyl]-6-(2-methylpropyl)-1h-pyrazin-2-one
C12H20N2O2 (224.15247000000002)