Exact Mass: 234.0039
Exact Mass Matches: 234.0039
Found 500 metabolites which its exact mass value is equals to given mass value 234.0039,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Dichlorprop
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8393 CONFIDENCE standard compound; EAWAG_UCHEM_ID 270
Riluzole
Riluzole is only found in individuals that have used or taken this drug. It is a glutamate antagonist (receptors, glutamate) used as an anticonvulsant (anticonvulsants) and to prolong the survival of patients with amyotrophic lateral sclerosis. [PubChem]The mode of action of riluzole is unknown. Its pharmacological properties include the following, some of which may be related to its effect: 1) an inhibitory effect on glutamate release (activation of glutamate reuptake), 2) inactivation of voltage-dependent sodium channels, and 3) ability to interfere with intracellular events that follow transmitter binding at excitatory amino acid receptors. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D020011 - Protective Agents N - Nervous system Riluzole is an anticonvulsant agent and belongs to the family of use-dependent Na+ channel blocker which can also inhibit GABA uptake with an IC50 of 43 μM.
Ajoene
Ajoene is found in onion-family vegetables. Ajoene is isolated from garlic (Allium sativum) extracts. Nutriceutical with anti-cancer properties Ajoene is a chemical compound available from garlic (Allium sativum). The name (and pronunciation) is derived from "ajo", the Spanish word for garlic. It is found as a mixture of two isomers, E-, and Z- 4,5,9-trithiadodeca-1,6,11-triene 9-oxide. Ajoene, an unsaturated disulfide, is formed from the bonding of three allicin molecules. Allicin is a sulfinyl compound that gives garlic its strong odor and flavor. The release of allicin occurs after a garlic clove is crushed or finely chopped. Subsequent formation of ajoene occurs when allicin is dissolved in various solvents including edible oils. Ajoene is also found in garlic extract. Ajoene is most stable and most abundant in macerate of garlic (chopped garlic in edible oil) Ajoene is a member of the class of compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R (R,R not H). Ajoene is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Ajoene can be found in garlic, onion-family vegetables, and soft-necked garlic, which makes ajoene a potential biomarker for the consumption of these food products. The name (and pronunciation) is derived from "ajo", the Spanish word for garlic. It is found as a mixture of up to four isomers, which differ in terms of the stereochemistry of central alkene (E- vs Z-) and the chirality of the sulfoxide . D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D004791 - Enzyme Inhibitors
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol
4-[2,2-Bithiophen-5-yl]-3-butyn-1-ol is found in herbs and spices. 4-[2,2-Bithiophen-5-yl]-3-butyn-1-ol is a constituent of the roots of Tagetes minuta (Mexican marigold), Tagetes species Constituent of the roots of Tagetes minuta (Mexican marigold), Tagetes subspecies 4-[2,2-Bithiophen-5-yl]-3-butyn-1-ol is found in herbs and spices.
Chinomethionat
D016573 - Agrochemicals D010575 - Pesticides
2-O,3-dimethylflaviolin
A member of the class of naphthoquinones that is 2-O-methylflaviolin in which the hydrogen at position 3 is replaced by a methyl group.
Scopoletin acetate
7-Acetoxy-6-methoxycoumarin is a member of coumarins. 6-Methoxy-2-oxo-2H-chromen-7-yl acetate is a natural product found in Artemisia granatensis with data available. 7-Acetoxy-6-methoxycoumarin is a constituent of Sterculia urens (karaya gum) Constituent of Sterculia urens (karaya gum).
Cyclobrassinin
Isolated from Chinese cabbage (Brassica campestris sspecies pekinensis)(Cruciferae) heads inoculated with Pseudomonas cichorii. Cyclobrassinin is found in many foods, some of which are chinese cabbage, brassicas, chinese mustard, and swede. Cyclobrassinin is found in brassicas. Cyclobrassinin is isolated from Chinese cabbage (Brassica campestris ssp. pekinensis)(Cruciferae) heads inoculated with Pseudomonas cichorii.
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid is found in green vegetables. 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid is a constituent of Rheum sp. Constituent of Rheum species 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid is found in green vegetables.
p-Chlorobenzene sulfonyl urea
p-Chlorobenzene sulfonyl urea is only found in individuals that have used or taken Chlorpropamide.p-Chlorobenzene sulfonyl urea is a metabolite of Chlorpropamide. P-chlorobenzene sulfonyl urea belongs to the family of Benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Acetyl citrate
This compound belongs to the family of Beta Hydroxy Acids and Derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom
Protocatechuic acid 3-O-sulfate
Protocatechuic acid sulfate, also known as 3,4-DHBA sulfate, is an endogenous phenolic acid metabolite found to be elevated in mice urine after rye-bran supplemented diets which makes this compound a potential urinary biomarker of whole grain intake (PMID: 25944556). BioTransformer predicts that protocatechuic acid 3-O-sulfate is a product of 3,4-dihydroxybenzoic acid metabolism via a 3-O-sulfation-of-phenolic-compound reaction catalyzed by sulfotransferase 1A3 (P0DMM9) and sulfotransferase enzymes (PMID: 30612223). Protocatechuic acid 3-o-sulphate is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Protocatechuic acid 3-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa).
2-hydroxy-3-(sulfooxy)benzoic acid
2-hydroxy-3-(sulfooxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3-dihydroxybenzoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.
3,5-Dihydroxybenzoic acid sulfate
3,5-Dihydroxybenzoic acid sulfate (3,5-DHBA sulfate) is an alkylresorcinol metabolite. 3,5-DHBA sulfate was found to be elevated in mice urine after rye-bran supplemented diets which makes this compound a potential urinary biomarker of whole grain intake (PMID: 25944556).
Protocatechuic acid 4-O-sulfate
Protocatechuic acid 4-o-sulphate, also known as 3-hsob, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Protocatechuic acid 4-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Protocatechuic acid sulfate, also known as 3,4-DHBA sulfate, is an endogenous phenolic acid found to be elevated in mice urine after rye-bran supplemented diets which makes this compound a potential urinary biomarker of whole grain intake (PMID: 25944556).
Arctinol A
Arctinol a is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Arctinol a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinol a can be found in burdock, which makes arctinol a a potential biomarker for the consumption of this food product.
Iron(II) lactate
Nutrient supplement. May be used in infant formulas. Ferrous lactate, or iron(II) lactate, is a chemical compound consisting of one atom of iron (Fe2+) and two lactate anions. It has the chemical formula Fe(C3H5O3)2. It is used as a food additive with E number E585. It is an acidity regulator and colour retention agent, and is also used to fortify foods with iron. Nutrient supplement. May be used in infant formulas
Potassium gluconate
Dietary supplement (potassium), sequestrant. Potassium gluconate is a mineral supplement and sequestrant. Dietary supplement (potassium), sequestrant
1,4-Naphthalenedione, 3,6-dihydroxy-5-methoxy-2-methyl-
1-(5-thiophen-2-ylethynyl-thiophen-2-yl)-ethanol|2-(1-Hydroxy-aethyl)-5--thiophen|2-(1-Hydroxyaethyl)-5-<(2-thienyl)aethinyl>thiophen|alpha-Methyl-5-(2-thienylethynyl)-2-thiophenemethanol
Armillarisin A
Armillarisin A has the potential for the ulcerative colitis (UC) study. Armillarisin A increases IL-4 and lower IL-1β[1]. Armillarisin A has the potential for the ulcerative colitis (UC) study. Armillarisin A increases IL-4 and lower IL-1β[1].
5,7-dihydroxy-8-methoxy-2-methyl-1,4-naphthoquinone
5-(1-propynyl)-2,2-bithiophene-5-methanol|Arctinol A|arctinol-a
2,5-dihydroxy-3-methoxy-7-methylnaphtho-1,4-quinone
5,8-Dihydroxy-2-methoxy-3-methyl-[1,4]naphthochinon|5,8-dihydroxy-2-methoxy-3-methyl-[1,4]naphthoquinone|5,8-dihydroxy-3-methoxy-2-methyl-1,4-naphthoquinone|5,8-dihydroxy-3-methoxy-2-methylnaphthalene-1,4-dione
(Z)-3-Brom-2-heptencarbonsaeureethylester|ethyl Z-3-bromo-2-heptenoate
2-(Buta-1,3-diynyl)-5-(4-chloro-3-hydroxybut-1-ynyl) thiophene
3-Hydroxy-4-(1,3-benzodioxole-5-ylmethyl)furan-2(5H)-one
6-(2,4-Dihydroxy-6-methylphenyl)-4-hydroxy-2-pyrone
Ajoene
(E)-Ajoene is a sulfoxide. Ajoene is a natural product found in Allium and Allium sativum with data available. D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D004791 - Enzyme Inhibitors
riluzole
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D020011 - Protective Agents N - Nervous system Riluzole is an anticonvulsant agent and belongs to the family of use-dependent Na+ channel blocker which can also inhibit GABA uptake with an IC50 of 43 μM.
2-(2,5-DICHLOROPHENOXY)PROPIONIC ACID
CONFIDENCE standard compound; INTERNAL_ID 320; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4669; ORIGINAL_PRECURSOR_SCAN_NO 4666 CONFIDENCE standard compound; INTERNAL_ID 320; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4672; ORIGINAL_PRECURSOR_SCAN_NO 4671 CONFIDENCE standard compound; INTERNAL_ID 320; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4695; ORIGINAL_PRECURSOR_SCAN_NO 4693 CONFIDENCE standard compound; INTERNAL_ID 320; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4680; ORIGINAL_PRECURSOR_SCAN_NO 4678 CONFIDENCE standard compound; INTERNAL_ID 320; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4765; ORIGINAL_PRECURSOR_SCAN_NO 4763 CONFIDENCE standard compound; INTERNAL_ID 320; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4682; ORIGINAL_PRECURSOR_SCAN_NO 4679
2,4-D-methyl
CONFIDENCE standard compound; INTERNAL_ID 354; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4669; ORIGINAL_PRECURSOR_SCAN_NO 4666 CONFIDENCE standard compound; INTERNAL_ID 354; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4672; ORIGINAL_PRECURSOR_SCAN_NO 4671 CONFIDENCE standard compound; INTERNAL_ID 354; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4695; ORIGINAL_PRECURSOR_SCAN_NO 4693 CONFIDENCE standard compound; INTERNAL_ID 354; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4680; ORIGINAL_PRECURSOR_SCAN_NO 4678 CONFIDENCE standard compound; INTERNAL_ID 354; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4765; ORIGINAL_PRECURSOR_SCAN_NO 4763 CONFIDENCE standard compound; INTERNAL_ID 354; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4682; ORIGINAL_PRECURSOR_SCAN_NO 4679
cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylic acid
7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-hydroxy-9-methoxy-
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetic acid
(3S)-2,4,5-trifluoro-3-hydroxybenzenebutanoic acid
2-Propenamide, N-[[ (3-bromo-1-oxopropyl)amino]methyl-
4-(4-(OXIRAN-2-YLMETHOXY)PHENYL)-1,2,3-THIADIAZOLE
2-(4-pyridinyl)-4-thiazolecarboxylic acid ethyl ester
4-Thiazolecarboxylicacid,2-amino-5-phenyl-,methylester
4-(Trifluoromethoxy) benzeneacetic acid Methyl ester
ALPHA-BROMO-CYCLOPENTANEPROPANOIC ACID METHYL ESTER
4-METHYLPIPERAZINE-1-SULFONYL CHLORIDE HYDROCHLORIDE
Potassium Gluconate
A - Alimentary tract and metabolism > A12 - Mineral supplements > A12B - Potassium > A12BA - Potassium C78275 - Agent Affecting Blood or Body Fluid > C29730 - Electrolyte Replacement Agent
2-Chloro-5-methyl-4-(methylsulphonyl)phenylhydrazine
5-Chloro-4-hydroxy-8-methoxy-3-quinolinecarbonitrile
2-(2-METHOXY-6-(TRIFLUOROMETHYL)PHENYL)ACETIC ACID
(2R,4S)-REL-2,4-DIAMINOPENTANEDIOIC ACID DIHYDROCHLORIDE
4-(Methylsulfonyl)benzenecarboximidamide hydrochloride
1-chloro-6-(5-ethynylthiophen-2-yl)hexa-3,5-diyn-2-ol
2-(3-METHOXY-4-(TRIFLUOROMETHYL)PHENYL)ACETIC ACID
2-(3-METHOXY-5-(TRIFLUOROMETHYL)PHENYL)ACETIC ACID
1-[5-(4-chlorophenyl)-2-methyl-3-furyl]ethan-1-one
4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
1-[2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
[(2,4-dimethyl-1,3-dithiolan-2-yl)methylideneamino] N-methylcarbamate
1-chloro-2,4,5-trifluoro-3-trifluoromethyl-benzene
Pentanoic acid, 4,4,5,5,5-pentafluoro-3-oxo-, ethyl ester
(2S,4S)-2,4-diaminopentanedioic acid,dihydrochloride
potassium,(3-chloro-4-hydroxyphenyl)-trifluoroboranuide
4-(2,3-DIHYDRO-BENZO[1,4]DIOXIN-6-YL)-THIAZOL-2-YLAMINE
4-(2-amino-thiazol-4-yl)-benzoic acid methyl ester
5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid,hydrochloride
1-(3-chloroprop-2-ynoxy)-2-(trifluoromethyl)benzene
2,3-Dihydro-6-(3-methoxyphenyl)-2-thioxo-4(1H)-Pyrimidinone
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
5-(trifluoromethoxy)-1,3-dihydrobenzimidazole-2-thione
methyl 4-(3-aminophenyl)-1,3-thiazole-2-carboxylate
3-AMINO-3-(3,5-DICHLORO-PYRIDIN-4-YL)-PROPIONIC ACID
(1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-YL)-CARBAMICACIDTERT-BUTYLESTER
4,5,6,7-TETRAHYDRO-2-METHYLTHIAZOLO[5,4-C]PYRIDINE HYDROBROMIDE
3-Quinolinecarbonitrile, 4-chloro-6-hydroxy-7-Methoxy-
2,3-DIHYDROBENZO[B][1,4]DIOXINE-2-SULFONYLCHLORIDE
2-Amino-5-bromo-4-oxazolecarboxylic acid ethyl ester
6-Nitro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid
(4-Chlorothieno[3,2-c]pyridin-2-yl)methanamine hydrochloride
5-(chloromethyl)-3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-oxadiazole
2-PYRIDIN-2-YL-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
4-(4-Fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-amine
2-THIAZOLAMINE, 4-(5-FLUORO-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)-
3-CHLORO-5-(4-METHYLPHENYL)ISOTHIAZOLE-4-CARBONITRILE
6,7,8,9-Tetrahydro-5H-imidazo[1,2-a]azepine-3-sulfonyl chloride
1,1,2,3,3,3-Hexafluoropropyl chlorofluoromethyl ether
2-(CHLOROMETHYL)[1]BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE
(2R,4R)-2,4-DIAMINOPENTANEDIOIC ACID DIHYDROCHLORIDE
7,7-difluorooctahydropyrrolo[1,2-a]pyrazine dihydrochloride
2-(CHLOROMETHYL)-6-(TRIFLUOROMETHYL)-1H-BENZO[D]IMIDAZOLE
dicamba-methyl
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
2-METHYL-6-(TRIFLUOROMETHYL)IMIDAZO[2,1-B]THIAZOLE-5-CARBALDEHYDE
(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
POTASSIUM (5-AMINO-2-CHLOROPYRIDIN-3-YL)TRIFLUOROBORATE
2-(4-METHOXY-3-(TRIFLUOROMETHYL)PHENYL)ACETIC ACID
Aluminium acetotartrate
S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives
N-Cyclopropyl-5-(thiophen-2-yl)isoxazole-3-carboxamide
(2S)-2-Amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-YL)butane-1,1-diol
[3-Azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate
D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates
(E)-3-(5-methylfuran-2-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
(Z)-Ajoene
D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D004791 - Enzyme Inhibitors
MK-212 (monohydrochloride)
MK-212 (CPP) monohydrochloride is a centrally acting 5-HT1C/5-HT2 agonist. MK-212 monohydrochloride can stimulate phosphoinositide hydrolysis in cerebral cortex[1].
2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylic acid
(2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
2-(Buta-1,3-diynyl)-5-(4-chloro-3-hydroxybut-1-ynyl) thiophene
{"Ingredient_id": "HBIN005414","Ingredient_name": "2-(Buta-1,3-diynyl)-5-(4-chloro-3-hydroxybut-1-ynyl) thiophene","Alias": "4-(5-buta-1,3-diynylthiophen-2-yl)-1-chlorobut-3-yn-2-ol; AC1NST6U; 2-(buta-1,3-diynyl)-5-(4-chloro-3-hydroxybut-1-ynyl)thiophene","Ingredient_formula": "C12H7ClOS","Ingredient_Smile": "C#CC#CC1=CC=C(S1)C#CC(CCl)O","Ingredient_weight": "234.71","OB_score": "29.6128359","CAS_id": "NA","SymMap_id": "SMIT00882","TCMID_id": "2776","TCMSP_id": "MOL003376","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4-(5-butadiynyl-2-thienyl)-1-chloro-3-butyn-2-ol
{"Ingredient_id": "HBIN009996","Ingredient_name": "4-(5-butadiynyl-2-thienyl)-1-chloro-3-butyn-2-ol","Alias": "NA","Ingredient_formula": "C12H7ClOS","Ingredient_Smile": "NA","Ingredient_weight": "234.7","OB_score": "NA","CAS_id": "26905-71-5","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7963","PubChem_id": "NA","DrugBank_id": "NA"}
