Exact Mass: 344.0265334
Exact Mass Matches: 344.0265334
Found 264 metabolites which its exact mass value is equals to given mass value 344.0265334,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Combretum caffrum
3,4,3-Tri-O-methylellagic acid is a tannin. 2,3,8-Tri-O-methylellagic acid is a natural product found in Lagerstroemia speciosa, Cercidiphyllum japonicum, and other organisms with data available.
Theogallin
Theogallin is found in blackcurrant. Theogallin is isolated from tea.
methoxychlor
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Quizalofop
C17H13ClN2O4 (344.05638080000006)
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
C20637
Oxadiazone
C15H18Cl2N2O3 (344.06944180000005)
CONFIDENCE standard compound; INTERNAL_ID 556; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10263; ORIGINAL_PRECURSOR_SCAN_NO 10259 CONFIDENCE standard compound; INTERNAL_ID 556; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10314; ORIGINAL_PRECURSOR_SCAN_NO 10309 CONFIDENCE standard compound; INTERNAL_ID 556; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10220; ORIGINAL_PRECURSOR_SCAN_NO 10215 CONFIDENCE standard compound; INTERNAL_ID 556; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10305; ORIGINAL_PRECURSOR_SCAN_NO 10302 CONFIDENCE standard compound; INTERNAL_ID 556; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10327; ORIGINAL_PRECURSOR_SCAN_NO 10323 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3704 CONFIDENCE standard compound; INTERNAL_ID 2626 CONFIDENCE standard compound; INTERNAL_ID 8466
5-O-Galloyl-1,4-galactarolactone
5-O-Galloyl-1,4-galactarolactone is found in fruits. Consist. of the fruit of emblic (Phyllanthus emblica).
6-(4-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
2-O-Galloyl-1,4-galactarolactone
2-O-Galloyl-1,4-galactarolactone is found in fruits. 2-O-Galloyl-1,4-galactarolactone is a constituent of the fruit of emblic (Phyllanthus emblica).
Aflatoxin GM1
Aflatoxin GM1 is a minor mycotoxin produced by Aspergillus flavus and Aspergillus parasiticus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987).
Wharangin
Wharangin is found in green vegetables. Wharangin is isolated from spinach (Spinacia oleracea). Isolated from spinach (Spinacia oleracea). Wharangin is found in green vegetables and spinach.
3-O-Galloyl-1,4-galactarolactone
3-O-Galloyl-1,4-galactarolactone is found in fruits. 3-O-Galloyl-1,4-galactarolactone is a constituent of the fruit of emblic (Phyllanthus emblica).
Vanillic acid 4-O-glucuronide
Vanillic acid 4-O-glucuronide is a metabolite of vanillic acid. A glucuronide is any substance produced by linking glucuronic acid to another substance via a glycosidic bond. Glucuronidation, the conversion of chemical compounds to glucuronides, is a method that animals use to assist in the excretion of toxic substances, drugs, or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Enzymes that cleave the glycosidic bond of a glucuronide are called glucuronidases (Wikipedia).
6-[4-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
6-[4-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)acetic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
6-[5-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
6-[5-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)acetic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
Isovanillic acid glucuronide
Vanillic acid glucuronide
2-Ethyl-2-methyl-N-(6-chloro-4-sulfamoyl-o-tolyl)succinimide
C14H17ClN2O4S (344.05975120000005)
[Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate
[3-(2-Acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxy hydrogen sulfate
Sultosilic acid
C13H12O7S2 (344.00244419999996)
5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone
5,3,4-trihydroxy-3-methoxy-6,7-methylenedioxyflavone is a member of the class of compounds known as 3-o-methylated flavonoids. 3-o-methylated flavonoids are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, 5,3,4-trihydroxy-3-methoxy-6,7-methylenedioxyflavone is considered to be a flavonoid lipid molecule. 5,3,4-trihydroxy-3-methoxy-6,7-methylenedioxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5,3,4-trihydroxy-3-methoxy-6,7-methylenedioxyflavone can be found in spinach, which makes 5,3,4-trihydroxy-3-methoxy-6,7-methylenedioxyflavone a potential biomarker for the consumption of this food product.
Benthamianin
3,5,3-Trihydroxy-4-methoxy-6,7-methylenedioxyflavone
5,3,4-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone
Wharangin
2-Methyl-N-({[3-(trifluoromethyl)anilino]carbonyl}oxy)-1,3-thiazole-4-carboximidamide
2-(6-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dihydroxyphenyl)acetic acid|falloconvolin A
(9Z,13Z,17E)-form-18-Bromo-9,13,17-octadecatriene-5,7,15-triynoic acid|18-Bromo-(9Z,13Z,17E)-octadeca-9,13,17-triene-5,7,15-triynoic acid
5,8,3-Trihydroxy-2-methoxy-6,7-methylenedioxyisoflavone
3,4-methylenedioxy-3-O-methyl-5-hydroxyellagic acid
(3R)-9-((E)-1-bromo-propylidene)-4c-chloro-3r-pent-2-en-4-ynyl-4,5,8,9-tetrahydro-3H-[1,2]dioxonine
2-hydroxyluzofuranone B|4-[(2RS,5SR,7aSR)-5-bromooctahydro-4,4,7a-trimethyl-1-benzofuran-2-yl]-3-hydroxyfuran-2(5H)-one
C15H21BrO4 (344.06231260000004)
3,4,4a,10b-tetrahydro-3,4,7,8,9-pentahydroxy-2-hydroxymethyl-10-methoxypyrano[3,2-c][2]benzopyran-6(2H)-one
4-(2-Oxo-6-carboxy-2H-pyran-3-yl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid
7-(4-Carboxybutyrylamino)-3-hydroxymethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
5-Galloylquinic acid
5-Galloylquinic acid is a natural product found in Quercus salicina, Castanopsis fissa, and Arbutus unedo with data available.
Theogallin
Theogallin is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a gallate ester, a monocarboxylic acid and a tertiary alcohol. It is functionally related to a gallic acid and a (-)-quinic acid. Theogallin is a natural product found in Quercus salicina, Ribes uva-crispa, and other organisms with data available.
Phosphothiaminum
C12H17N4O4PS (344.07080920000004)
Aflatoxin GM1
2-O-Galloyl-1,4-galactarolactone
3-O-Galloyl-1,4-galactarolactone
5-O-Galloyl-1,4-galactarolactone
1,3,5,7-Tetravinyl-1,3,5,7-tetramethylcyclotetrasiloxane
C12H24O4Si4 (344.07516239999995)
5,7-bis(trifluoromethyl)-2-(methylthio)pyrazolo-[1,5-a]pyrimidine-3-carboxamide
6-BROMO-2-PHENYL-IMIDAZO[1,2-A]PYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER
Sultosilic acid
C13H12O7S2 (344.00244419999996)
C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent
tert-Butyl 3-iodo-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
(R)-2-(+)-AMINO-1,1,2-TRIPHENYLETHANOL
C15H17ClO5S (344.04851820000005)
2-(3-CHLORO-4-METHANESULFONYL-PHENYL)-3-(2-OXO-CYCLOPENTYL)-PROPIONIC ACID
C15H17ClO5S (344.04851820000005)
ETA-BENZENE(ETA-CYCLOPENTADIENYL)IRON HEXAFLUOROPHOSPHATE
2,4,6,8-Tetramethyl-2,4,6,8-tetravinyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
C12H24O4Si4 (344.07516239999995)
1-(6-IODO-3,4-DIHYDRO-2H-[1,8]NAPHTHYRIDIN-1-YL)-2,2-DIMETHYL-PROPAN-1-ONE
DIMETHYL 2-(3-BROMO-5-FORMYL-4-HYDROXYPHENYL)SUCCINATE
C13H13BrO6 (343.98954580000003)
2-MERCAPTO-3-(4-METHOXY-PHENYL)-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE
C17H16N2O2S2 (344.06531559999996)
N,N-(2,5-DICHLORO-1,4-PHENYLENE)BIS(N-ACETYLACETAMIDE)
TERT-BUTYL 3-(BROMOMETHYL)-5-CHLORO-1H-INDAZOLE-1-CARBOXYLATE
THYMIDINE 3-MONOPHOSPHATE SODIUM SALT
C10H14N2NaO8P (344.03854540000003)
Methyl 2,3,3,3-tetrafluoro-2-(perfluoropropoxy)propanoate
C7H3F11O3 (343.99065399999995)
methyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methoxyphenyl)penta-2,4-dienoate
TERT-BUTYL 5-IODO-1H-BENZO[D]IMIDAZOLE-1-CARBOXYLATE
4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)benzaldehyde
TERT-BUTYL 4-(BROMOMETHYL)-6-CHLORO-1H-BENZO[D]IMIDAZOLE-1-CARBOXYLATE
5h-perfluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene
2-[Methyl(pyridin-2-yl)amino]ethyl methanesulfonate trifluoroacetate
C11H15F3N2O5S (344.06537360000004)
bis(4-fluoro-3-nitrophenyl) sulfone
C12H6F2N2O6S (343.99146400000006)
1,3-bis(4-carboxyphenyl)imidazoliumchloride
C17H13ClN2O4 (344.05638080000006)
n-(2-hydroxyethyl)ethylenediamine-n,n,n-triacetic acid trisodium salt
5-(4-BROMO-PHENYL)-2-(4-NITRO-PHENYL)-OXAZOLE
C15H9BrN2O3 (343.97965039999997)
2-(4-CHLORO-PHENYL)-5-(4-METHYLSULFANYL-PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID
C17H13ClN2O2S (344.03862280000004)
3-(TERT-BUTYL)-1-(2,4-DICHLOROBENZYL)-1H-PYRAZOLE-5-CARBONYL CHLORIDE
Methyl 1-(2-bromo-5-chlorophenyl)-4-oxocyclohexanecarboxylate
Liarozole hydrochloride
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000726 - Androgen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents D003879 - Dermatologic Agents D004791 - Enzyme Inhibitors
2,3-cyclic GMP(1-)
A 2,3-cyclic nucleotide(1-) which is obtained from 2,3-cyclic GMP by removal of a proton from the cyclic phosphate group.
Iron(III)-edta
D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents D006401 - Hematologic Agents > D006397 - Hematinics > D005290 - Ferric Compounds
Propanoic acid, 2-(4-((6-chloro-2-quinoxalinyl)oxy)phenoxy)-, (2S)-
C17H13ClN2O4 (344.05638080000006)
5-Chloro-3-(4-methylsulfonylphenyl)-2-pyridin-3-ylpyridine
C17H13ClN2O2S (344.03862280000004)
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide
Methyl 3-amino-4-(thiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
C17H16N2O2S2 (344.06531559999996)
2-[(5-Chloro-2-thiophenyl)-oxomethyl]imino-3,4-dimethyl-5-thiazolecarboxylic acid ethyl ester
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(1Z)-1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide;hydrochloride
Thiamine phosphoric acid ester
C12H17N4O4PS (344.07080920000004)
D018977 - Micronutrients > D014815 - Vitamins
4-(Aminosulfonyl)-N-[(2,3,4-trifluorophenyl)methyl]-benzamide
4-{[4-(4-Fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
2-{5-[Amino(iminio)methyl]-1H-benzimidazol-2-YL}-6-bromo-4-methylbenzenolate
4-(Aminosulfonyl)-N-[(2,4,6-trifluorophenyl)methyl]-benzamide
4-(Aminosulfonyl)-N-[(3,4,5-trifluorophenyl)methyl]-benzamide
(2s,3s)-3-Formyl-2-({[(4-nitrophenyl)sulfonyl]amino}methyl)pentanoic acid
methoxychlor
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
2-O-Galloyl-1,4-galactarolactone
2-O-Galloyl-1,4-galactarolactone is found in fruits. 2-O-Galloyl-1,4-galactarolactone is a constituent of the fruit of emblic (Phyllanthus emblica). Constituent of the fruit of emblic (Phyllanthus emblica). 2-Galloyl-1,4-galactarolactone is found in fruits.
3-O-Galloyl-1,4-galactarolactone
3-O-Galloyl-1,4-galactarolactone is found in fruits. 3-O-Galloyl-1,4-galactarolactone is a constituent of the fruit of emblic (Phyllanthus emblica). Constituent of the fruit of emblic (Phyllanthus emblica). 3-Galloyl-1,4-galactarolactone is found in fruits.
5-O-Galloyl-1,4-galactarolactone
5-O-Galloyl-1,4-galactarolactone is found in fruits. Consist. of the fruit of emblic (Phyllanthus emblica). Consist. of the fruit of emblic (Phyllanthus emblica). 5-Galloyl-1,4-galactarolactone is found in fruits.
2-chloro-N-(5-nitro-2-oxo-3-indolyl)benzohydrazide
1-(3,5-Dichlorophenyl)-3-[2-(2-furanylmethylthio)ethyl]urea
N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide
3-bromo-N-(tert-butylcarbamothioyl)-4-methoxybenzamide
5-[[(3,4-dichloroanilino)-sulfanylidenemethyl]amino]-1H-pyrazole-4-carboxylic acid methyl ester
N-(4-fluorophenyl)-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanamide
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)thiourea
1-(2-chlorobenzyl)-5-[(5-methyl-2-furyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
C17H13ClN2O4 (344.05638080000006)
2-[(6-Amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)thio]acetic acid ethyl ester
5-(3-Fluorophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
C14H9FN6S2 (344.03141259999995)
1-(5-Chloro-2-methoxyphenyl)-3-[2-(4-chloro-1-pyrazolyl)ethyl]thiourea
N-(2-bromo-4-methylphenyl)-5-pyridin-4-yl-2-thiophenamine
C16H13BrN2S (343.99827580000004)
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
C17H16N2O2S2 (344.06531559999996)
3,4,5-Trihydroxy-6-(4-hydroxy-3-methoxybenzoyl)oxyoxane-2-carboxylic acid
(2Z)-2-[(2E)-(furan-2-ylmethylidene)hydrazinylidene]-5-(2-nitrobenzyl)-1,3-thiazolidin-4-one
[5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
5-[(4-Chlorophenyl)sulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile
aflatoxin M1 8,9-epoxide
A member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1.
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate
5-[[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)amino]carbonyl]-4-methyl-1H-pyrrole-3-carboxylate
thiamine(1+) monophosphate(1-)
C12H17N4O4PS (344.07080920000004)
An ammonium betaine that is the conjugate base of thiamine(1+) monophosphate arising from the deprotonation of one of the phosphate hydroxy groups.
3,5-cyclic GMP(1-)
The conjugate base of guanosine 3,5-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3.
6-[4-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
6-[5-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
18-bromooctadeca-9,13,17-trien-5,7,15-triynoic acid
(1s,3s,4r,6r,8s,10s)-4-bromo-3-ethyl-8-(pent-2-en-4-yn-1-yl)-2,7-dioxabicyclo[4.2.2]decane-10-peroxol
C15H21BrO4 (344.06231260000004)
(2s,3s,5z,9s)-9-[(1s)-1-bromopropyl]-3-chloro-2-[(2e)-pent-2-en-4-yn-1-yl]-2,3,4,7,8,9-hexahydrooxonine
1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
1-acetyl-2,4,5,8-tetrahydroxy-7-methoxyanthracene-9,10-dione
4,9-dihydroxy-7-(3-hydroxy-2-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one
(1s,3r,4s,5r)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
(9z,13z,17e)-18-bromooctadeca-9,13,17-trien-5,7,15-triynoic acid
12-bromo-9-hydroxy-1,11,11-trimethyl-2,5-dioxatricyclo[8.4.0.0³,⁷]tetradec-7-en-6-one
C15H21BrO4 (344.06231260000004)
3,3',4'-tri-O-methylellagic acid
{"Ingredient_id": "HBIN007134","Ingredient_name": "3,3',4'-tri-O-methylellagic acid","Alias": "3,3',4 '-tri-O-methylellagic acid","Ingredient_formula": "C17H12O8","Ingredient_Smile": "COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)OC)C(=O)O2)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "34713;42570","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
3,4-methylenedioxy-3'-o-methyl-5'-hydroxy-ellagicacid
{"Ingredient_id": "HBIN007499","Ingredient_name": "3,4-methylenedioxy-3'-o-methyl-5'-hydroxy-ellagicacid","Alias": "NA","Ingredient_formula": "C16H8O9","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14370","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4-o-galloyl quinicacid
{"Ingredient_id": "HBIN010770","Ingredient_name": "4-o-galloyl quinicacid","Alias": "NA","Ingredient_formula": "C14H16O10","Ingredient_Smile": "C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O","Ingredient_weight": "344.27 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15448","TCMID_id": "8116","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "475263","DrugBank_id": "NA"}
5-[[5-(4-methoxyphenyl)-2-furyl]methylene]barbituric acid
{"Ingredient_id": "HBIN011060","Ingredient_name": "5-[[5-(4-methoxyphenyl)-2-furyl]methylene]barbituric acid","Alias": "STOCK3S-13806; 5-[5-(4-Methoxy-phenyl)-furan-2-ylmethylene]-pyrimidine-2,4,6-trione; BAS 01056487; 5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione; ZINC02816192; 5-[[5-(4-methoxyphenyl)-2-furyl]methylene]hexahydropyrimidine-2,4,6-trione","Ingredient_formula": "C16H15F3O3S","Ingredient_Smile": "COC1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O","Ingredient_weight": "344.35","OB_score": "43.4440195","CAS_id": "84877-44-1","SymMap_id": "SMIT08822","TCMID_id": "NA","TCMSP_id": "MOL007374","TCM_ID_id": "NA","PubChem_id": "2177166","DrugBank_id": "NA"}
5-O-Galloylquinic acid
{"Ingredient_id": "HBIN011858","Ingredient_name": "5-O-Galloylquinic acid","Alias": "NA","Ingredient_formula": "C14H16O10","Ingredient_Smile": "C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O","Ingredient_weight": "344.27 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "8115","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "460894","DrugBank_id": "NA"}
13,14-dihydroxy-12-methoxy-3,5,10,17-tetraoxapentacyclo[9.6.2.0²,⁶.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione
(9e,13e,17e)-18-bromooctadeca-9,13,17-trien-5,7,15-triynoic acid
12-thiapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone
(2s,3s,5z,9s)-9-[(1s)-1-bromopropyl]-3-chloro-2-[(2z)-pent-2-en-4-yn-1-yl]-2,3,4,7,8,9-hexahydrooxonine
(1r,3r,4s,6r,8s,10r)-4-bromo-3-ethyl-8-[(2z)-pent-2-en-4-yn-1-yl]-2,7-dioxabicyclo[4.2.2]decane-10-peroxol
C15H21BrO4 (344.06231260000004)
7,9-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one
9-(1-bromopropyl)-3-chloro-2-(pent-2-en-4-yn-1-yl)-2,3,4,7,8,9-hexahydrooxonine
5-(3-carboxy-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl)-6-oxopyran-2-carboxylic acid
20-hydroxy-21-methoxy-12-oxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),2(11),4,6,8,14(19),15,17,20-nonaene-3,10-dione
15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid
(s)-[(2r,3r,4r)-3,4-dihydroxy-5-oxooxolan-2-yl](3,4,5-trihydroxybenzoyloxy)acetic acid
1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid
n-({2,6a-dihydroxy-1h,3ah,5h,6h-furo[2,3-d]imidazol-5-yl}methyl)-4-bromo-1h-pyrrole-2-carboxamide
C11H13BrN4O4 (344.01201180000004)
4a,12a-dimethyl-4-(methylsulfanyl)-5h-1,6,12-trioxatetraphene-2,7-dione
C18H16O5S (344.07184060000003)
5-[(1r)-3-carboxy-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-6-oxopyran-2-carboxylic acid
13-hydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
(1s,3r,9r,10r,12s)-12-bromo-9-hydroxy-1,11,11-trimethyl-2,5-dioxatricyclo[8.4.0.0³,⁷]tetradec-7-en-6-one
C15H21BrO4 (344.06231260000004)
(1s,3r,9s,10r,12s)-12-bromo-9-hydroxy-1,11,11-trimethyl-2,5-dioxatricyclo[8.4.0.0³,⁷]tetradec-7-en-6-one
C15H21BrO4 (344.06231260000004)
(1r,4s)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
n-{[(3as,5s,6as)-2,6a-dihydroxy-1h,3ah,5h,6h-furo[2,3-d]imidazol-5-yl]methyl}-4-bromo-1h-pyrrole-2-carboxamide
C11H13BrN4O4 (344.01201180000004)
3-(1-bromopropylidene)-6-chloro-5-(pent-2-en-4-yn-1-yl)-4,9-dioxabicyclo[6.1.0]nonane
(2s,3s,5z,9r)-9-[(1s)-1-bromopropyl]-3-chloro-2-[(2e)-pent-2-en-4-yn-1-yl]-2,3,4,7,8,9-hexahydrooxonine
7-hydroxy-6,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
(2s,4r,5s,6s,7r)-5,6,11,12,13-pentahydroxy-4-(hydroxymethyl)-14-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one
(1s,3s,4r,6r,8s,10s)-4-bromo-3-ethyl-8-[(2z)-pent-2-en-4-yn-1-yl]-2,7-dioxabicyclo[4.2.2]decane-10-peroxol
C15H21BrO4 (344.06231260000004)
(1r,3r,4s,5r)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
5,6,11,12,13-pentahydroxy-4-(hydroxymethyl)-14-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one
(s)-hydroxy[(2s,3r,4r)-4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid
(3r,5r)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
1,5,6,8-tetrahydroxy-3-methyl-9,10-dioxoanthracen-2-yl acetate
1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
4-[(2r,5s,7as)-5-bromo-4,4,7a-trimethyl-hexahydro-1-benzofuran-2-yl]-3-hydroxy-5h-furan-2-one
C15H21BrO4 (344.06231260000004)
1,4,6-trihydroxy-8-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
(1s,3z,5s,6s,8r)-3-(1-bromopropylidene)-6-chloro-5-[(2z)-pent-2-en-4-yn-1-yl]-4,9-dioxabicyclo[6.1.0]nonane
1,4,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
1,6-dimethyl 2,8-dihydroxy-9-oxoxanthene-1,6-dicarboxylate
(1r,3z,5r,6r,8s)-3-(1-bromopropylidene)-6-chloro-5-[(2e)-pent-2-en-4-yn-1-yl]-4,9-dioxabicyclo[6.1.0]nonane
n-{[(3as,5s,6ar)-2,3a-dihydroxy-3h,5h,6h,6ah-furo[2,3-d]imidazol-5-yl]methyl}-4-bromo-1h-pyrrole-2-carboxamide
C11H13BrN4O4 (344.01201180000004)
(1s,3r,4s,6r,8r,10r)-4-bromo-3-ethyl-8-[(2z)-pent-2-en-4-yn-1-yl]-2,7-dioxabicyclo[4.2.2]decane-10-peroxol
C15H21BrO4 (344.06231260000004)
5-[2-(hydrogen phosphonatooxy)ethyl]-3-[(4-imino-2-methyl-3h-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium
C12H17N4O4PS (344.07080920000004)
(2s,3s,5z,9r)-9-[(1s)-1-bromopropyl]-3-chloro-2-[(2z)-pent-2-en-4-yn-1-yl]-2,3,4,7,8,9-hexahydrooxonine
6-bromo-9-methyl-2h,3h,4h,7h,8h-1λ⁶-[1,4]thiazino[3,2-h]isoquinoline-1,1,5-trione
C12H13BrN2O3S (343.9830208000001)
(1s,3r,4s,6r,8r,10r)-4-bromo-3-ethyl-8-(pent-2-en-4-yn-1-yl)-2,7-dioxabicyclo[4.2.2]decane-10-peroxol
C15H21BrO4 (344.06231260000004)
(r)-hydroxy[(2s,3r,4s)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid
4-[(2s,5s,7as)-5-bromo-4,4,7a-trimethyl-hexahydro-1-benzofuran-2-yl]-3-hydroxy-5h-furan-2-one
C15H21BrO4 (344.06231260000004)