Exact Mass: 192.0997686
Exact Mass Matches: 192.0997686
Found 500 metabolites which its exact mass value is equals to given mass value 192.0997686,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Senkyunolide
Senkyunolide is a member of 2-benzofurans. Senkyunolide A is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. See also: Celery (part of); Scutellaria baicalensis Root (part of); Angelica acutiloba Root (part of) ... View More ... Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2]. Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2].
2-Isopropyl-5-methylphenol acetate
2-isopropyl-5-methylphenol acetate is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 2-isopropyl-5-methylphenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-isopropyl-5-methylphenol acetate can be found in common thyme and pot marjoram, which makes 2-isopropyl-5-methylphenol acetate a potential biomarker for the consumption of these food products.
(2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenal
Oxoamide
Oxoamide is a metabolite of Cotinine, which is a major metabolite of Nicotine. A metabolite of Cotinine, which is a major metabolite of Nicotine. [HMDB]
Hydroxycotinine
Quantitatively, the most important metabolite of nicotine in most mammalian species is cotinine. In humans, about 70 to 80\\\% of nicotine is converted to cotinine. 3-Hydroxycotinine (3HC) is the main nicotine metabolite detected in smokers urine. It is also excreted as a glucuronide conjugate (3HC-Gluc). 3HC and 3HC-Gluc account for 40-60\\\% of the nicotine dose in urine. [HMDB] Quantitatively, the most important metabolite of nicotine in most mammalian species is cotinine. In humans, about 70 to 80\\\% of nicotine is converted to cotinine. 3-Hydroxycotinine (3HC) is the main nicotine metabolite detected in smokers urine. It is also excreted as a glucuronide conjugate (3HC-Gluc). 3HC and 3HC-Gluc account for 40-60\\\% of the nicotine dose in urine. Hydroxycotinine is the main nicotine metabolite detected in smokers urine.
Cotinine N-oxide
Cotinine N-oxide is a minor metabolite of nicotine, cotinine formation being the major pathway of nicotine metabolism in smokers. Cotinine N-oxide accounts for less than 5\\% of the nicotine dose. Cotinine N-oxide can be reduced back to the parent amine in vivo. Nicotine is a naturally occurring alkaloid found in many plants. The principal sources of nicotine exposure are through the use of tobacco, nicotine containing gum and nicotine replacement therapies. Nicotine is an amine composed of pyridine and pyrrolidine rings. It has been shown that nicotine crosses biological membranes and the blood brain barrier easily. The absorbed nicotine is extensively metabolized in the liver to form a wide variety of metabolites including and cotinine N-oxide. Nicotine has been shown to affect a wide variety of biological functions ranging from gene expression, regulation of hormone secretion and enzyme activities. (PMID: 16359169, 15109883) [HMDB] Cotinine N-oxide is a minor metabolite of nicotine, cotinine formation being the major pathway of nicotine metabolism in smokers. Cotinine N-oxide accounts for less than 5\\% of the nicotine dose. Cotinine N-oxide can be reduced back to the parent amine in vivo. Nicotine is a naturally occurring alkaloid found in many plants. The principal sources of nicotine exposure are through the use of tobacco, nicotine containing gum and nicotine replacement therapies. Nicotine is an amine composed of pyridine and pyrrolidine rings. It has been shown that nicotine crosses biological membranes and the blood brain barrier easily. The absorbed nicotine is extensively metabolized in the liver to form a wide variety of metabolites including and cotinine N-oxide. Nicotine has been shown to affect a wide variety of biological functions ranging from gene expression, regulation of hormone secretion and enzyme activities. (PMID: 16359169, 15109883).
Benzyl 3-methylbutanoate
Benzyl 3-methylbutanoate is used in food flavourin
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid is a flavouring ingredient. 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid is a constituent of East Indian sandalwood oil. Flavouring ingredient. Constituent of East Indian sandalwood oil
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione
6,10-dimethylspiro[4.5]-dec-6-en-2,8-dione is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 6,10-dimethylspiro[4.5]-dec-6-en-2,8-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 6,10-dimethylspiro[4.5]-dec-6-en-2,8-dione can be found in potato, which makes 6,10-dimethylspiro[4.5]-dec-6-en-2,8-dione a potential biomarker for the consumption of this food product. 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione is found in alcoholic beverages. 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione is a constituent of potato tubers infected with Phoma exigua.
5-Isopropyl-2-methylphenol acetate
5-Isopropyl-2-methylphenol acetate is found in fats and oils. 5-Isopropyl-2-methylphenol acetate is found in various essential oil Found in various essential oils
2-Phenylethyl 2-methylpropanoate
2-Phenylethyl 2-methylpropanoate is found in alcoholic beverages. 2-Phenylethyl 2-methylpropanoate is found in Mentha species, olive (Olea europea), beer and other beverages. 2-Phenylethyl 2-methylpropanoate is a food flavourin Found in Mentha subspecies, olive (Olea europea), beer and other beverages. Food flavouring
4-Phenyl-2-butyl acetate
4-Phenyl-2-butyl acetate 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 .
2-(2-Hydroxy-4-methylphenyl)-3-pentanone
2-(2-Hydroxy-4-methylphenyl)-3-pentanone is found in herbs and spices. 2-(2-Hydroxy-4-methylphenyl)-3-pentanone is a constituent of peppermint oil. Constituent of peppermint oil. 2-(2-Hydroxy-4-methylphenyl)-3-pentanone is found in herbs and spices.
N'-Hydroxymethylnorcotinine
N-Hydroxymethylnorcotinine is a cotinine metabolite derived from liver. Formation of norcotinine via N-demethylation of cotinine is expected to proceed via the N-hydroxymethyl intermediate, which is predicted to be relatively stable, due to the low pKa of the pyrrolidone-N moiety.
5'-Hydroxycotinine
A hydroxylated derivative of cotinine. Cotinine is dervied from nicotine. [HMDB]. 5-Hydroxycotinine is found in many foods, some of which are shiitake, sweet cherry, moth bean, and blackcurrant. 5-Hydroxycotinine is a hydroxylated derivative of cotinine. Cotinine is dervied from nicotine.
2-Methyl-1-phenyl-2-propanyl acetate
2-Methyl-1-phenyl-2-propanyl acetate is a flavouring agent Flavouring agent
Ethyl 4-phenylbutanoate
Ethyl 4-phenylbutanoate is a flavouring ingredien Flavouring ingredient
1,9-Nonanedithiol
1,9-Nonanedithiol is a flavouring ingredien Flavouring ingredient
3-Methylbutyl benzoate
Present in sweet cherry, papaya, quince, cherimoya (Annona cherimola) vinegar, beer, cocoa. Flavouring agent. 3-Methylbutyl benzoate is found in many foods, some of which are alcoholic beverages, cocoa and cocoa products, papaya, and fruits. 3-Methylbutyl benzoate is found in alcoholic beverages. 3-Methylbutyl benzoate is present in sweet cherry, papaya, quince, cherimoya (Annona cherimola) vinegar, beer, cocoa. 3-Methylbutyl benzoate is a flavouring agent.
2-Methylpropyl phenylacetate
2-Methylpropyl phenylacetate is a flavouring ingredien Flavouring ingredient
2-Phenylethyl butanoate
2-Phenylethyl butanoate is a food flavourin Food flavouring
3-Phenylpropyl propanoate
3-Phenylpropyl propanoate is a flavouring ingredient. Flavouring ingredient
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI is a flavouring ingredient. Flavouring ingredient
4-Methylphenyl 3-methylbutanoate
4-Methylphenyl 3-methylbutanoate is a flavouring ingredient. Flavouring ingredient
1-Phenylethyl isobutyrate
1-Phenylethyl isobutyrate is a flavouring ingredient. Flavouring ingredient
1-Phenylethyl butyrate
1-Phenylethyl butyrate is a flavouring ingredient. Flavouring ingredient
1-Ethoxy-2-methoxy-4-(1-propenyl)benzene
1-Ethoxy-2-methoxy-4-(1-propenyl)benzene is a flavouring ingredient. Flavouring ingredient
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene is found in herbs and spices. 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene is isolated from the roots of Trifolium pratense (red clover). Isolated from the roots of Trifolium pratense (red clover). 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene is found in tea and herbs and spices.
2-Benzyl-4,5-dimethyl-1,3-dioxolane
2-Benzyl-4,5-dimethyl-1,3-dioxolane is a flavouring ingredient for baked goods, puddings, candies and nonalcoholic beverages Tiaprofenic acid is a non-steroidal anti-inflammatory drug of the arylpropionic acid (profen) class, used to treat pain, especially arthritic pain. The typical adult dose is 300mg twice daily. It is not recommended in children. Flavouring ingredient for baked goods, puddings, candies and nonalcoholic beverages
Butyl phenylacetate
Butyl phenylacetate is found in fruits. Butyl phenylacetate is a flavouring agent. Butyl phenylacetate is present in mountain papaya (Carica pubescens). Butyl phenylacetate is a flavouring agent. It is found in mountain papaya (Carica pubescens), and other fruits.
2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
Ibufenac
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
Senkyunolide
3-n-butyl-4,5-dihydrophthalide, also known as nbpa or sedanenolide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. 3-n-butyl-4,5-dihydrophthalide is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-n-butyl-4,5-dihydrophthalide is a herbal tasting compound found in dill, lovage, parsley, and wild celery, which makes 3-n-butyl-4,5-dihydrophthalide a potential biomarker for the consumption of these food products.
cis-Ligustilide
Cis-ligustilide is a member of the class of compounds known as delta valerolactones. Delta valerolactones are cyclic organic compounds containing an oxan-2- one moiety. Cis-ligustilide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-ligustilide can be found in dill, lovage, parsley, and wild celery, which makes cis-ligustilide a potential biomarker for the consumption of these food products.
Sedanonic anhydride
Sedanonic anhydride is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Sedanonic anhydride is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sedanonic anhydride can be found in wild celery, which makes sedanonic anhydride a potential biomarker for the consumption of this food product.
Benzyl 2-methylbutanoate
Benzyl 2-methylbutanoate is a member of the class of compounds known as benzyloxycarbonyls. Benzyloxycarbonyls are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl 2-methylbutanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl 2-methylbutanoate can be found in spearmint, which makes benzyl 2-methylbutanoate a potential biomarker for the consumption of this food product.
Pentyl benzoate
Pentyl benzoate, also known as pentyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Pentyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl benzoate is an amber, balsam, and floral tasting compound found in sunflower, which makes pentyl benzoate a potential biomarker for the consumption of this food product.
trans-3'-hydroxycotinine
Trans-3-hydroxycotinine, also known as 1-methyl-3-hydroxy-5-(3-pyridyl)-2-pyrrolidinone, is a member of the class of compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Trans-3-hydroxycotinine is soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-3-hydroxycotinine can be found in a number of food items such as annual wild rice, macadamia nut, corn salad, and radish, which makes trans-3-hydroxycotinine a potential biomarker for the consumption of these food products.
3-Butylidene-4,5,6,7-tetrahydro-1(3H)-isobenzofuranone
(2E,6E)-1-acetoxy-2,6-decadien-4-yne|(2E,6E)-1-acetoxy-2,6-decadiene-4-yne|1-Acetoxy-decadien-(2t,6t)-in-(4)|2,6-Decadien-4-yn-1-ol-Ac
L-manno-2,5-Dihydroxy-3,4-dimethoxy-hexanal|O3,O4-Dimethyl-6-desoxy-L-mannose|O3,O4-dimethyl-L-6-deoxy-mannose|O3,O4-Dimethyl-L-rhamnose
L-arabino-4-Hydroxy-2,3,5-trimethoxy-valeraldehyd|O2,O3,O5-trimethyl-L-arabinose
6-Deoxy-2-O-methyl-3-C-methuyltalose, 9CI-alpha-L-Pyranose-form
(5-ethylamino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-methanol|5-Hydroxymethyl-7-ethylamino-s-triazolo<1.5-a>pyrimidin
3-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate
2,3,4,-Tri-O-methyl-D-xylose|2,3,4,tri-O-methyl-D-xylose|2,3,4-tri-O-methyl-D-xylose|D-xylo-5-Hydroxy-2,3,4-trimethoxy-valeraldehyd|O2,O3,O4-Trimethyl-aldehydo-D-xylose|O2,O3,O4-trimethyl-D-xylose
(4aS,5S)-5,6,7,8-tetrahydro-3-hydroxy-4a,5-dimethylnaphthalen-2(4aH)-one
(E)-3-ethyl-6-(pent-2-en-2-yl)-2H-pyran-2-one|nocapyrone E
(E)-6-(but-2-en-2-yl)-3-propyl-2H-pyran-2-one|6-((2E)-buten-2-yl)-3-propyl-2H-pyran-2-one|nocapyrone I|nocapyrone K
3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one|Hydroxy-cotinin
2-Acetyl-3-hydroxy-5-methyl-6,7-dihydro-5H-cyclopentapyrazin
7-trinoreudesm-4(15),8-dien-1beta-ol-7-one|7-Trinoreudesm-4(15),8-dien-1??-ol-7-one
4-Oxo-N-methyl-4--butyramid|gamma-<3-Pyridyl>-beta-oxo-N-methylbutyramid|N-methyl-3-oxo-4-pyridin-3-yl-butyramide
Hydroxycotinine
CONFIDENCE standard compound; INTERNAL_ID 2275 Hydroxycotinine is the main nicotine metabolite detected in smokers urine.
Cotinine N-oxide
An N-alkylpyrrolidine that is nicotine in which the methylene hydrogens at position 2 on the pyrrolidine ring have been replaced by an oxo group and the pyridine nitrogen converted into the corresponding N-oxide. A minor metabolite of nicotine.
1-(METHYLSULFONYL)-4-(AMINOMETHYL)PIPERIDINE
C7H16N2O2S (192.09324360000002)
3-AMINO-1-PIPERIDIN-4-YL-PROPAN-1-ONE HYDROCHLORIDE
N-cyclopentyl-2-(methylamino)acetamide,hydrochloride
3-Nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
3-(Cyclopropylmethoxy)phenylboronic acid
C10H13BO3 (192.09576980000003)
6-AMINO-2,2-DIMETHYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE
2-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxolane
A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 2-(2-methoxyethoxy)ethoxy group.
Methyl 5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylate
4-(3-Aminopropyl)thiomorpholine 1,1-Dioxide
C7H16N2O2S (192.09324360000002)
2-(methylamino)-1-piperidin-1-ylethanone,hydrochloride
4-(CYCLOPROPYLMETHOXY)PHEMYLBORONIC ACID
C10H13BO3 (192.09576980000003)
(2e)-3-[6-(trifluoromethyl)pyridin-3-yl]propenoicacid
Acetamide,N-(3,4-dimethylphenyl)-2-(hydroxyimino)-
2-(2-METHOXYPHENYL)-1,3,2-DIOXABORINANE
C10H13BO3 (192.09576980000003)
2-(CYCLOPROPYLMETHOXY)BENZENEBORONIC ACID
C10H13BO3 (192.09576980000003)
N,N-dimethylpiperidine-4-sulfonamide
C7H16N2O2S (192.09324360000002)
6-Hydroxy-4-methyl-2-oxo-1-propyl-1,2-dihydro-3-pyridinecarbonitr ile
1-(4-(Methylamino)piperidin-1-yl)ethanone hydrochloride
3-(allyloxyMethyl)phenylboronic acid
C10H13BO3 (192.09576980000003)
1-(6-Fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine
1H-Benzimidazole,2-ethoxy-1-hydroxy-5-methyl-(9CI)
1-(6-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
1-(4-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine
8-METHOXY-1,3,4,5-TETRAHYDRO-2H-1,5-BENZODIAZEPIN-2-ONE
6-amino-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one(SALTDATA: FREE)
5-Amino-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carbonitrile
1-(5-Fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine
Acetamide,2-amino-N-cyclohexyl-, hydrochloride (1:1)
2,3,6,7-Tetramethyl-1,5-diazabicyclo[3.3.0]octa-2,6-diene-4,8-dione
((3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl)oxy) acetaldehyde
DL-2-amino-2-[2,3-dihydro-5-benzo(b)furanyl]-acetamide
Chloro(methyl)bis(2-methyl-2-propanyl)silane
C9H21ClSi (192.11009760000002)
5-(tert-Butyl)-3-(trifluoromethyl)-1H-pyrazole
C8H11F3N2 (192.08742819999998)
4-Piperidinecarboxamide,N,N-dimethyl-, hydrochloride (1:1)
1-[2-(methylsulfonyl)ethyl]piperazine(SALTDATA: 2HCl)
C7H16N2O2S (192.09324360000002)
1H-Benzimidazole-2-methanol,6-methoxy-1-methyl-(9CI)
(4-(1-(Hydroxymethyl)cyclopropyl)phenyl)boronic acid
C10H13BO3 (192.09576980000003)
1,6(2H,7H)-Naphthalenedione,3,4,8,8a-tetrahydro-5,8a-dimethyl
2-(5-chloro-2-methylpentan-2-yl)-1,3-dioxolane
C9H17ClO2 (192.09170120000002)
1H-Benzimidazole-2-methanol,4-methoxy-alpha-methyl-(9CI)
1H-Benzimidazole-2-ethanol,1-(hydroxymethyl)-(9CI)
1H-Benzimidazole-2-methanol,5-methoxy-alpha-methyl-(9CI)
1H-Benzimidazole-2-methanol,1-(methoxymethyl)-(9CI)
(3R,4S,5R)-5-Methoxy-6,6-dimethyltetrahydro-2H-pyran-2,3,4-triol
2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)-
(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal
2-(Trimethylsilylmethyl)benzaldehyde
C11H16OSi (192.09703659999997)
Ibufenac
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
Senkyunolide A
Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2]. Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2].
4-Allyl-2-isopropoxyphenol
An analogue of eugenol in which an isopropoxy group replaces the methoxy group.
2-Isopropoxy-4-propenylphenol
An analogue of isoeugenol in which an isopropoxy group replaces the methoxy group.
(2S)-2-amino-4-(2-amino-3-hydroxypropoxy)butanoic acid
trans-3-Hydroxycotinine
An N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer).
Phenethyl isobutyrate
A carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid.
5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1h-naphthalen-2-one
(1s,9s)-5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one
7-trinoreudesm-4(15),8-dien-1β-ol-7-one
{"Ingredient_id": "HBIN013494","Ingredient_name": "7-trinoreudesm-4(15),8-dien-1\u03b2-ol-7-one","Alias": "NA","Ingredient_formula": "C12H16O2","Ingredient_Smile": "CC12C=CC(=O)CC1C(=C)CCC2O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "21965","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
benzyl d-2-methylbutyrate
{"Ingredient_id": "HBIN017863","Ingredient_name": "benzyl d-2-methylbutyrate","Alias": "NA","Ingredient_formula": "C12H16O2","Ingredient_Smile": "CCC(C)C(=O)OCC1=CC=CC=C1","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "2295","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
β-phenylethyl isobutanoate
{"Ingredient_id": "HBIN018236","Ingredient_name": "\u03b2-phenylethyl isobutanoate","Alias": "NA","Ingredient_formula": "C12H16O2","Ingredient_Smile": "CC(C)C(=O)OCCC1=CC=CC=C1","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "17102","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}