Exact Mass: 224.1591
Exact Mass Matches: 224.1591
Found 500 metabolites which its exact mass value is equals to given mass value 224.1591,
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.
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.
Cuscohygrine
Cuscohygrine is found in fruits. Cuscohygrine is an alkaloid from the root of Cyphomandra betacea (tree tomato) Cuscohygrine is a pyrrolidine alkaloid found in coca. It can be extracted from plants of the family Solanaceae as well, including Atropa belladonna (deadly nightshade), Datura inoxia and Datura stramonium (jimson weed). Cuscohygrine usually comes with other, more potent alkaloids like atropine or cocaine. Cuscohygrine is an oil, which can be distilled without decomposition only in vacuum. It is easily soluble in water and forms an optically inactive crystalline hydrate C13H24N2O-3H2O, which melts at 40-41°C Alkaloid from the root of Cyphomandra betacea (tree tomato)
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.
(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.
Geranyl 2-methylpropanoate
Flavouring ingredient. Geranyl 2-methylpropanoate is found in wild carrot and carrot. Neryl isobutyrate is a flavouring ingredient.
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.
Neryl butyrate
Geranyl butyrate is found in citrus. Geranyl butyrate is found in citrus peel oils, kumquat peel oil, celery leaves/stalks, tomato, yellow passion fruit, lavender oil and other essential oils. Geranyl butyrate is a flavouring agent. Found in citrus peel oils, kumquat peel oil, celery leaves/stalks, tomato, yellow passion fruit, lavender oil and other essential oils. Flavouring agent
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.
Linalyl isobutyrate
Linalyl isobutyrate is found in herbs and spices. Linalyl isobutyrate is used in perfumery and food flavouring. Linalyl isobutyrate is found in lavender and Ceylon cinnamon oil It is used in perfumery and food flavouring. Found in lavender and Ceylon cinnamon oils.
Goshuyic acid
Goshuyic acid, also known as (Z,Z)-5,8-tetradecadienoic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Goshuyic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, goshuyic acid is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space. Goshuyic acid is an intermediate of unsaturated fatty acid oxidation. An increase of goshuyic acid in plasma is associated with acyl-CoA dehydrogenase deficiency disorders (PMID: 7586519). Goshuyic acid is found in fats and oils and is a minor constituent of rape oil. Minor constituent of rape oil. (Z,Z)-5,8-Tetradecadienoic acid 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.
Linalyl butyrate
Linalyl butyrate is found in fruits. Linalyl butyrate is used in perfumery and food flavouring. Linalyl butyrate is present in oils of kumquat peel, lavender and Artemesia porrecta var. coerule Linalyl butyrate is used in perfumery and food flavouring. Present in oils of kumquat peel, lavender and Artemesia porrecta var. coerulea. It is also found in herbs and spices and fruits.
Ethyl (2E,6Z)-dodecadienoate
Ethyl (2E,6Z)-dodecadienoate is found in pomes. Ethyl (2E,6Z)-dodecadienoate is a constituent of Bartlett pears Constituent of Bartlett pears. Ethyl (2E,6Z)-dodecadienoate is found in pomes.
alpha-Terpineol butanoate
alpha-Terpineol butanoate is a flavouring agent Flavouring agent
Isobornyl isobutyrate
Isobornyl isobutyrate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
Terpinyl isobutyrate
alpha-Terpinyl isobutyrate is a flavouring ingredient with a heavy, fruity-type flavour. It is used as a food additive .
Allyl undecylenate
Allyl 10-undecenotate is a flavouring ingredient with a fruity odour suggestive of pineapple. Flavouring ingredient with a fruity odour suggestive of pineapple
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-Propenyl cyclohexanepentanoate
2-Propenyl cyclohexanepentanoate is a flavouring ingredient. Flavouring ingredient
Bornyl butyrate
Bornyl butyrate is a flavouring agent. Flavouring agent
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.
Isamoxole
C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist
Lavandulyl butyrate
Lavandulyl butyrate is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Lavandulyl butyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Lavandulyl butyrate can be found in spearmint, which makes lavandulyl butyrate a potential biomarker for the consumption of this food product.
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.
(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
(2E,4E,6S)-4,6-Dimethyl-2,4-dodecadienoic acid|(2E,4E,6S)-4,6-Dimethyldodeca-2,4-dienoic acid|(6S)-4,6-dimethyl-2E,4E-dienoic acid|6-(S)-4,6-dimethyldodecadienoic acid
11-Aldehyde-3beta-3,11-Dihydroxy-5-megastigmen-9-one
(+)-austrodoric acid|(5S,8R,10S)-austrodoric acid|(9S)-austrodoric acid|austrodoric acid
(+)-8alpha-Hydroxy-11-driman-9-on|11-Nor-8-hydroxy-9-drimanon|11-nor-8-hydroxy-9-drimanone|2-hydroxy-2,5,5,9-tetramethyl-1-decalone|8alpha-hydroxy-11-nordriman-9-one
2-Propanone, 1-(1,1-dimethyl[2,3-bipyrrolidin]-5-yl)-
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.
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]
dicyclohexylurea
The sample was injected by direct infusion.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.
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.
tert-Butyl 4-cyano-4-methylpiperidine-1-carboxylate
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
Benzenamine,N,N-dimethyl-4-[2-(4-pyridinyl)ethenyl]-
3-(Allyloxy)prop-1-en-2-ylboronic acid pinacol ester
4-Fluoro-5-(4-methylpiperazin-1-yl)benzene-1,2-diamine
4-(1-ethoxyvinyl)-3,3,5,5-tetramethylcyclohexanone
1-(4-Aminophenoxy)-3-((1-methylethyl)amino)-2-propanol
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
(R)-TERT-BUTYL 3-(CYANOMETHYL)PIPERIDINE-1-CARBOXYLATE
3-methylbenzene-1,2-diamine,2-methyloxirane,oxirane
(S)-TERT-BUTYL 3-(CYANOMETHYL)PIPERIDINE-1-CARBOXYLATE
(1-(2-(azepan-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)Methanol
3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-ylboronic acid
1H-Indole,2,3-dihydro-4,6-dimethyl-2-(2-pyridinyl)-(9CI)
1,3,3-Trimethylbicyclo[2.2.1]hept-2-yl 2-methylpropanoate
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)-
(-)-Anaferine
A piperidine alkaloid that is piperidine substituted by a 2-oxo-3-[(2R)-piperidin-2-yl]propyl group at position 2.
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4R,3R)-(E)-(+/-)-
Benzenemethanol, 3,5-dimethoxy-alpha-(2-methylpropyl)-
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.
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.
N-[4-(4-hydroxy-1-piperidinyl)but-2-ynyl]-N-methylacetamide
5-(2-Aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol
4-(2-Aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol
2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl butanoate
Methyl (1S,2R,(4A)R,(8A)R)-1,2,3,5,6,7,8,(8A)-octahydro-2-methylnaphthalen-4(4A)H-one-1-carboxylate
4-Acetyl-4-methyl-1-(trimethylsilylmethyl)-1-cyclohexene
3-(1-Trimethylsilylmethyl-2-propenyl)cyclohexan-1-one
Methyl 3-ethyl-4-hydroxytricyclo(4.3.0.0(1,5))nonane-5-carboxylate
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
cis,cis-Tetradeca-5,8-dienoic acid
A straight-chain, diunsaturated, 14-carbon long-chain fatty acid with cis-double bonds at positions C-5 and C-8.
(3E,5Z)-tetradecadienoic acid
A long-chain polyunsaturated fatty acid that is tetredecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer).
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].
(1r,4r,6r,9r,10s)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0⁴,⁶]dodecan-9-ol
2-ethyl-4-(hydroxymethyl)-2-methyl-5-(sec-butyl)cyclopent-4-ene-1,3-dione
(5r,6s,7e,9e)-6-hydroxy-5,7,9-trimethylundeca-7,9-dien-4-one
(4r,5r)-2,5-diethyl-4-hydroxy-5-methyl-3-(sec-butyl)cyclopent-2-en-1-one
7-(hydroxymethyl)-4-isopropyl-1,8-dimethylbicyclo[3.2.1]octan-6-one
(3z,4s)-4-hydroxy-5-methylidene-3-octylideneoxolan-2-one
4-(2,3-dihydroxybutylidene)-3,5,5-trimethylcyclohex-2-en-1-one
(2r)-2-[(1s,4r)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-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
1,4,4,7a-tetramethyl-hexahydroindene-1-carboxylic acid
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"}
(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"}
