Exact Mass: 198.086109556
Exact Mass Matches: 198.086109556
Found 433 metabolites which its exact mass value is equals to given mass value 198.086109556,
within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error
0.001 dalton.
N-NITROSODIPHENYLAMINE
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3355 D009676 - Noxae > D002273 - Carcinogens
2-Amino-3-methylimidazo[4,5-f]quinoline
2-Amino-3-methylimidazo[4,5-f]quinoline is found in animal foods. 2-Amino-3-methylimidazo[4,5-f]quinoline is isolated from cooked foods, e.g. sardines, beef extrac Isolated from cooked foods, e.g. sardines, beef extract. 2-Amino-3-methylimidazo[4,5-f]quinoline is found in fishes and animal foods. CONFIDENCE standard compound; INTERNAL_ID 5
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole
2-Amino-6-methyldipyrido[1,2-a:3,2-d]imidazole is a powerful mutagen presumed present in cooked food D009676 - Noxae > D009153 - Mutagens
4-NITROSODIPHENYLAMINE
CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8669; ORIGINAL_PRECURSOR_SCAN_NO 8668 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8682; ORIGINAL_PRECURSOR_SCAN_NO 8680 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8681; ORIGINAL_PRECURSOR_SCAN_NO 8679 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8654; ORIGINAL_PRECURSOR_SCAN_NO 8652 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8608; ORIGINAL_PRECURSOR_SCAN_NO 8606 ORIGINAL_PRECURSOR_SCAN_NO 8679; CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8681 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4050; ORIGINAL_PRECURSOR_SCAN_NO 4049 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4085; ORIGINAL_PRECURSOR_SCAN_NO 4082 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4085; ORIGINAL_PRECURSOR_SCAN_NO 4080 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4053; ORIGINAL_PRECURSOR_SCAN_NO 4051 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4044; ORIGINAL_PRECURSOR_SCAN_NO 4042 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4052; ORIGINAL_PRECURSOR_SCAN_NO 4049 CONFIDENCE standard compound; INTERNAL_ID 798; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8689; ORIGINAL_PRECURSOR_SCAN_NO 8687
Guaifenesin
Guaifenesin is a member of methoxybenzenes. Guaifenesin possesses a storied history, having been originally formally approved by the US FDA in 1952 and continues to be one of very few - if not perhaps the only drug that is readily available and used as an expectorant. Since that time the agent has been a combination component of various prescription and non-prescription over-the-counter cough and cold products and is currently a widely available over-the-counter generic medication. Although it is principally believed that guaifenesin elicits an action to facilitate productive cough to manage chest congestion, it is not known whether the agent can reliably mitigate coughing. Regardless, on March 1, 2007, the FDA received a petition asking the FDA to notify the public that some antitussives, expectorants, decongestants, antihistamines, and cough/cold combinations are not known to be safe and effective in children under the age of 6 years. After the negotiation between FDA and major manufacturers, a voluntary transition of labels for not using guaifenesin in children under the age of 4 years was endorsed by FDA in 2008. Furthermore, there has also been contemporary research to suggest that guaifenesin possesses and is capable of demonstrating anticonvulsant and muscle relaxant effects to some degree possibly by acting as an NMDA receptor antagonist. Guaifenesin is an Expectorant. The physiologic effect of guaifenesin is by means of Decreased Respiratory Secretion Viscosity, and Increased Respiratory Secretions. Guaifenesin is a natural product found in Plectranthus with data available. Guaifenesin is a glyceryl guaiacolate with expectorant effects. Guaifenesin increases respiratory tract mucus secretions, acts as an irritant to gastric vagal receptors and recruits efferent parasympathetic reflexes that cause glandular exocytosis. This agent reduces the viscosity of mucus secretion by reducing adhesiveness and surface tension as well as increasing hydration of mucus. Guaifenesin promotes the efficiency of the mucociliary mechanism important in removing accumulated secretions from the upper and lower airway. An expectorant that also has some muscle relaxing action. It is used in many cough preparations. [PubChem] An expectorant that also has some muscle relaxing action. It is used in many cough preparations. See also: Dextromethorphan Hydrobromide; Guaifenesin (component of); Guaifenesin; Phenylephrine Hydrochloride (component of); Guaifenesin; Pseudoephedrine Hydrochloride (component of) ... View More ... Guaifenesin (International Noproprietary Name) or guaiphenesin (former British Approved Name) is an expectorant drug usually taken orally to assist the expectoration (bringing up) of phlegm from the airways in acute respiratory tract infections. It is a common ingredient in many over-the-counter cough/cold medications. Guaifenesin is also used in the experimental guaifenesin protocol in the treatment of fibromyalgia. It was first approved by the Food and Drug Administration (FDA) in 1952. Guaifenesin works by drawing water into the bronchi. The water both thins mucus and lubricates the airway, facilitating the removal of mucus by coughing. Guaifenesin (INN) or guaiphenesin (former BAN) is an expectorant drug usually taken orally to assist the expectoration (bringing up) of phlegm from the airways in acute respiratory tract infections. It is a common ingredient in many over-the-counter cough/cold medications. Guaifenesin is also used in the experimental guaifenesin protocol in the treatment of fibromyalgia. It was first approved by the Food and Drug Administration (FDA) in 1952. Guaifenesin works by drawing water into the bronchi. The water both thins mucus and lubricates the airway, facilitating the removal of mucus by coughing. [HMDB] R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CA - Expectorants C78273 - Agent Affecting Respiratory System > C29767 - Expectorant D019141 - Respiratory System Agents > D005100 - Expectorants Guaifenesin (Guaiacol glyceryl ether), a constituent of guaiac resin from the wood of Guajacum officinale Linné, is an expectorant. Guaifenesin can alleviate cough discomfortby increasing sputum volume and decreasing its viscosity, thereby promoting effective cough[1][2]. Guaifenesin (Guaiacol glyceryl ether), a constituent of guaiac resin from the wood of Guajacum officinale Linné, is an expectorant. Guaifenesin can alleviate cough discomfortby increasing sputum volume and decreasing its viscosity, thereby promoting effective cough[1][2].
Harmol
Alkaloid from Elaeagnus angustifolia (Russian olive) and Passiflora incarnata (maypops). Harmol is found in sea-buckthornberry, herbs and spices, and fruits. Harmol is found in fruits. Harmol is an alkaloid from Elaeagnus angustifolia (Russian olive) and Passiflora incarnata (maypops). Harmol categorized as a β-carboline alkaloid. Harmol is a potent MAO inhibitor used as an analytical reference standard[1]. Harmol categorized as a β-carboline alkaloid. Harmol is a potent MAO inhibitor used as an analytical reference standard[1].
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol is found in herbs and spices. 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol is a constituent of allspice (Pimenta dioica). Constituent of allspice (Pimenta dioica). 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol is found in herbs and spices.
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid is found in garden tomato. (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid is produced by a mutant tomato variety flacca deficient in abscisic acid. Production by a mutant tomato variety flacca deficient in abscisic acid. (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid is found in garden tomato.
5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid
5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid is found in milk and milk products. 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid is a possible latent butter aroma compoun
Harmanine
Xi-3-heptanol, also known as 3-hydroxyheptane or butyl ethyl carbinol, is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl). Thus, xi-3-heptanol is considered to be a fatty alcohol lipid molecule. Xi-3-heptanol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Xi-3-heptanol can be found in fruits and herbs and spices, which makes xi-3-heptanol a potential biomarker for the consumption of these food products. Xi-3-heptanol can be found primarily in feces. Harmanine is found in alcoholic beverages. Harmanine is detected in wines.
3,4-Methylene suberic acid
3,4-Methylene suberic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain.
2,3-Methylene suberic acid
2,3-Methylene suberic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain.
4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate
It is used as a food additive .
Harmol
Harmol is a 9H-beta-carboline carrying a methyl substituent at C-1 and a hydroxy group at C-7; major microspecies at pH 7.3. It has a role as an antifungal agent, an apoptosis inducer and an autophagy inducer. It is a harmala alkaloid and an indole alkaloid. It is functionally related to a beta-carboline. Harmol is a natural product found in Fontinalis squamosa, Passiflora foetida, and other organisms with data available. Annotation level-1 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.454 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.443 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.442 Harmol categorized as a β-carboline alkaloid. Harmol is a potent MAO inhibitor used as an analytical reference standard[1]. Harmol categorized as a β-carboline alkaloid. Harmol is a potent MAO inhibitor used as an analytical reference standard[1].
(Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid
1-hydroxy-9-(hydroxymethyl)-6-methyl-7-oxatricyclo[4.3.0.0?,?]nonan-4-one
(4R,5S,6S,7R)-5-acetyl-6,7-dihydroxy-4-methylcycloheptenone|keisslone
(1R,3R,5S,7S,8S,9S)-3,8-epoxy-1,7dihydroxy-Delta4,11-dihyronepetane|jatamanin D
2,3-Dimethoxy-5,6-dimethyl-2-cyclohexene-1,4-dione
(+)-cephalosporolide E|(+)-cephalosporolide F|(-)-cephalosporolide F|cephalosporolide E|cephalosporolide F|Cepharosporolide F
delta-Lactone-(2R,3R,5Z)-5-Ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid
(3-ethylidene-2-oxotetrahydropyran-4-yl)-acetic acid methyl ester
4-(erythro-6,7-dihydroxy-9-methylpent-8-enyl)furan-2(5H)-one|aruncin A
(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde|cachinol
threo-1-(4-Hydroxy-3-methoxyphenyl)propane-1,2-diol
Ac-(+)- Dihydro-5-(1-hydroxy-2-butenyl)-2(3H)-furanone
(5S,7S,8S,9S)-7,8-dihydroxy-Delta4,11-dihyronepetalactone|jatamanin A
(+)-6-hydroxyramulosin|6,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydro-1H-isochromen-1-one|6-Hydroxyramulosin
(Z)-2-Angeloyloxymethyl-2-butenoic
2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)- is a fatty acid ester. 2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)- is a natural product found in Anthriscus sylvestris with data available.
JunipediolA
Junipediol A is a natural product found in Saussurea medusa, Peucedanum japonicum, and Juniperus phoenicea with data available.
Guaifenesin
R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CA - Expectorants C78273 - Agent Affecting Respiratory System > C29767 - Expectorant D019141 - Respiratory System Agents > D005100 - Expectorants Guaifenesin (Guaiacol glyceryl ether), a constituent of guaiac resin from the wood of Guajacum officinale Linné, is an expectorant. Guaifenesin can alleviate cough discomfortby increasing sputum volume and decreasing its viscosity, thereby promoting effective cough[1][2]. Guaifenesin (Guaiacol glyceryl ether), a constituent of guaiac resin from the wood of Guajacum officinale Linné, is an expectorant. Guaifenesin can alleviate cough discomfortby increasing sputum volume and decreasing its viscosity, thereby promoting effective cough[1][2].
1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylic acid
5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid
(Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid
C10H14O4_2H-Oxecin-2-one, 5,8,9,10-tetrahydro-5,8-dihydroxy-10-methyl-, (3Z,6E)
(5E,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
2-Amino-3-methylimidazo(4,5-F)quinoline
CONFIDENCE standard compound; INTERNAL_ID 2437
(Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid_major
5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid_major
5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid
1H-Imidazole-4-carboxamide, 5-[3-(hydroxymethyl)-3-methyl-1-triazenyl]-
C6H10N6O2 (198.08652000000004)
2-(2-hydroxy-3-oxobutan-2-yl)-2,5-dimethylfuran-3-one
5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile
1-Methyl-1,2,3,4-tetrahydroquinolin-7-amine hydrochloride
1H-Pyrazole-4-carbonitrile,5-amino-3-methyl-1-phenyl-
Benzenemethanol, a-butyl-2-chloro-
C11H15ClO (198.08113699999998)
Methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate
C9H11FN2O2 (198.08045180000002)
2-FLUORO-6-METHOXYPHENYLBORONIC ACID DIMETHYL ESTER
5-Hydroxylysine hydrochloride (1:1)
DL-5-Hydroxylysine hydrochloride is an endogenous metabolite.
4-(TERT-BUTYL)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-AMINE
(4-AMINOPHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE
tert-butyl-dimethyl-thiophen-2-ylsilane
C10H18SSi (198.08984279999999)
Benzene,1-(4-chlorobutoxy)-4-methyl-
C11H15ClO (198.08113699999998)
4(1H)-Pyrimidinone,5-butyl-2,3-dihydro-6-methyl-2-thioxo-
2-(4-FLUOROPHENOXY)PROPANOHYDRAZIDE
C9H11FN2O2 (198.08045180000002)
2-Propen-1-one,1-(1H-imidazol-1-yl)-3-phenyl-, (2E)-
1-(4-Pyridinyl)cyclopentanamine hydrochloride (1:1)
Tricyclo[4.4.0.03,8]decane-1-carbonyl chloride (9CI)
C11H15ClO (198.08113699999998)
(1S,4S,6S,9S)-4-Methyltricyclo[4.3.0.01,4]nonane-9-carbonyl chloride
C11H15ClO (198.08113699999998)
(1R,4S,6S,9R)-4-Methyltricyclo[4.3.0.01,4]nonane-9-carbonyl chloride
C11H15ClO (198.08113699999998)
METHYL 2,2-DIMETHYL-4,6-DIOXOCYCLOHEXANECARBOXYLATE
dimethyl 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylate
Pyrimido[1,2-a]benzimidazol-2-amine, 4-methyl- (9CI)
N-(4-CHLORO-PHENYL)-N,N-DIMETHYL-ETHANE-1,2-DIAMINE
ethyl 4-hydroxy-2-oxo-6-methylcyclohex-3-ene-1-carboxylate
Ethylene methacrylate
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents
5-AMINO-1-(3-METHYLPHENYL)-1H-PYRAZOLE-4-CARBONITRILE
2-(chloromethyl)-5-methoxy-1,3,4-trimethylbenzene
C11H15ClO (198.08113699999998)
Spiro[3.3]heptane-2,6-dicarboxylic acid monomethyl ester
5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
2,3,4,5-tetradeuterio-6-ethoxycarbonylbenzoic acid
2-(chloromethyl)-1-methoxy-4-propan-2-ylbenzene
C11H15ClO (198.08113699999998)
1H-Benzimidazole,2-(1H-imidazol-1-yl)-1-methyl-(9CI)
5-methyl-2-methylsulfanyl-6-propyl-1H-pyrimidin-4-one
5-(3-Hydroxymethyl-3-methyl-1-triazeno)imidazole-4-carboxamide
C6H10N6O2 (198.08652000000004)
ammonium (2S)-2-amino-4-(methylphosphinato)butyric acid
C5H15N2O4P (198.07693999999998)
1-[(S)-1-Carboxyethyl]-2-(hydroxymethyl)-5-hydroxypyridinium
C9H12NO4+ (198.07662919999999)
2,5-Dimethyl-2,4-hexadienedioic acid dimethyl ester
2-Amino-6-methyldipyrido[1,2-a:3,2-d]imidazole
D009676 - Noxae > D009153 - Mutagens
7-Deoxyloganetic acid
An iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7-deoxyloganic acid.
cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid
5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid
7,8-dihydroxy-10-methyl-7,8,9,10-tetrahydrooxecin-2-one
(5r)-5-[(2r,5s)-5-[(1s)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
4-hydroxy-10-methyl-4,8,9,10-tetrahydro-3h-oxecine-2,7-dione
(5r)-5-[(2r,5s)-5-[(1r)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
4-hydroxy-6-[(2s,3r)-3-hydroxybutan-2-yl]-3-methylpyran-2-one
(1r,3s,7s,8z,10s)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
5-[5-(1-hydroxyethyl)-2,5-dihydrofuran-2-yl]oxolan-2-one
1-(4-hydroxy-3-methoxyphenyl)propan-1,2-diol
{"Ingredient_id": "HBIN001489","Ingredient_name": "1-(4-hydroxy-3-methoxyphenyl)propan-1,2-diol","Alias": "NA","Ingredient_formula": "C10H14O4","Ingredient_Smile": "CC(C(C1=CC(=C(C=C1)O)OC)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15883","TCMID_id": "10451","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-carboxymethyl-4-(3'-hydroxybutyl)furan
{"Ingredient_id": "HBIN005449","Ingredient_name": "2-carboxymethyl-4-(3'-hydroxybutyl)furan","Alias": "NA","Ingredient_formula": "C10H14O4","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "3180","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}