Exact Mass: 224.1313
Exact Mass Matches: 224.1313
Found 500 metabolites which its exact mass value is equals to given mass value 224.1313,
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
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
(E,E,E)-1,7,9,15-Heptadecatetraene-11,13-diyne|1,7,9,15-Heptadecatetraene-11,13-diyne|all-trans-Heptadeca-1,7,9,15-tetraen-11,13-diin|centaur X4|centaur-X4|Heptadeca-1,7,9,15-tetraen-11,13-diyne*|Heptadeca-1,7t,9t,15t-tetraen-11,13-diin|heptadeca-1,7t,9t,15t-tetraene-11,13-diyne|heptadeca-2E,8E,10E,16-tetraene-4,6-diyne
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)
tert-Butyl (2-(hydroxymethyl)pyridin-3-yl)carbamate
tert-Butyl 4-cyano-4-methylpiperidine-1-carboxylate
1-(4-CHLORO-3-TRIFLUOROMETHYL-PHENYL)-PYRROLE-2,5-DIONE
(4-METHOXY-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER
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
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
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
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
2-(4-Piperidinyl)-4-oxazolecarboxylic acid ethyl ester
8-METHYL-2-(PYRIDIN-2-YL)IMIDAZO[1,2-A]PYRIDIN-3-AMINE
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
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
tert-butyl N-(1-methyl-6-oxopyridin-3-yl)carbamate
3-methylbenzene-1,2-diamine,2-methyloxirane,oxirane
(S)-TERT-BUTYL 3-(CYANOMETHYL)PIPERIDINE-1-CARBOXYLATE
Urea, N-(2,4-dihydroxyphenyl)-N-(1,1-dimethylethyl)- (9CI)
(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-(2-N-butyl-4-hydroxy-6-methylpyrimidin-5-yl)acetic acid
1H-Imidazolium, 1,2-dimethyl-3-(2-propenyl)-, tetrafluoroborate(1-)
3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-ylboronic acid
2-(dimethylamino)-6-Methylpyrimidin-4-yl dimethylcarbamate
7H-Pyrrolo[2,3-d]pyrimidin-4-amine,7-(phenylmethyl)-
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)-
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
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
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
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
ethyl N-[1-(diethylamino)ethylidene]phosphoramidofluoridate
7-Methyloctyl hydrogen sulfate
An alkyl sulfate that is 7-methyloctyl ester of sulfuric acid.
N-(prop-2-en-1-yl)-5H-pyrimido[5,4-b]indol-4-amine
[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium
[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium
5-(2-Aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol
4-(2-Aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol
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
(3R,7S)-Methyl jasmonate
D006133 - Growth Substances > D010937 - Plant Growth Regulators
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].
2-ethyl-4-(hydroxymethyl)-2-methyl-5-(sec-butyl)cyclopent-4-ene-1,3-dione
(3z,4s)-4-hydroxy-5-methylidene-3-octylideneoxolan-2-one
4-(2,3-dihydroxybutylidene)-3,5,5-trimethylcyclohex-2-en-1-one
2-(1-hydroxyethyl)-4,4,7a-trimethyl-5,7-dihydro-2h-1-benzofuran-6-one
(7z,9z,15e)-heptadeca-1,7,9,15-tetraen-11,13-diyne
4-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-one
8-hydroxy-4-methyl-7-methylidene-octahydro-1h-naphthalene-1-carboxylic acid
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
6-[(2r)-butan-2-yl]-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one
(5z)-5-(2-hydroxy-2-methylpropylidene)-3-methoxy-2,4,4-trimethylcyclopent-2-en-1-one
(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"}
