CHEBI:186019 - 6-[6-(2-{2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyl)-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 6-[6-(2-{2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyl)-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:186019
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H46O16
Net Charge 0
Average Mass 842.847
Monoisotopic Mass 842.27859
InChI InChI=1S/C45H46O16/c1-19(2)4-8-25-29(47)11-10-26(42(25)60-45-41(57)39(55)40(56)43(61-45)44(58)59)38(54)36-27(24-9-7-23(46)17-31(24)49)12-20(3)13-28(36)37-34(52)14-21(15-35(37)53)5-6-22-16-32(50)33(51)18-30(22)48/h4-7,9-11,13-18,27-28,36,39-41,43,45-53,55-57H,8,12H2,1-3H3,(H,58,59)/b6-5+
InChIKey CUHWLROPBRPTOG-AATRIKPKSA-N
SMILES O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C=3C(O)=CC(O)=C(O)C3)C)C4=C(O)C=C(O)C=C4)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C(=C(O)C=C5)CC=C(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 6-[6-(2-{2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyl)-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:186019) is a glycoside (CHEBI:24400)
6-[6-(2-{2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyl)-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:186019) is a stilbenoid (CHEBI:26776)
IUPAC Name
6-[6-[6-(2,4-dihydroxyphenyl)-2-[2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl]-4-methylcyclohex-3-ene-1-carbonyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0126355 HMDB
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