CHEBI:185860 - 6-{6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-(hydroxymethyl)cyclohex-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-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:185860
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/c1-20(2)3-9-27-31(49)12-11-28(42(27)60-45-41(57)39(55)40(56)43(61-45)44(58)59)38(54)36-29(26-10-8-25(48)18-33(26)51)13-22(19-46)14-30(36)37-34(52)15-21(16-35(37)53)4-5-23-6-7-24(47)17-32(23)50/h3-8,10-12,14-18,29-30,36,39-41,43,45-53,55-57H,9,13,19H2,1-2H3,(H,58,59)/b5-4+
InChIKey MNKGSIPFBQAVQC-SNAWJCMRSA-N
SMILES O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)CO)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-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:185860) is a glycoside (CHEBI:24400)
6-{6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:185860) is a stilbenoid (CHEBI:26776)
IUPAC Name
6-[6-[6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0126276 HMDB
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