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CHEBI:189579 - Vitisin B

ChEBI IDCHEBI:189579
ChEBI NameVitisin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H42O12
Net Charge0
Average Mass906.940
Monoisotopic Mass906.26763
SMILESOc1ccc([C@@H]2Oc3ccc(/C=C/c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4)[C@H](c4ccc(O)cc4)O5)cc3[C@H]2c2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C56H42O12/c57-36-10-4-29(5-11-36)54-49(35-23-45(65)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H/b3-1+/t49-,51-,52-,54+,55+,56+/m1/s1
InChIKeySPRFPODGXUUTIB-APEUUSFDSA-N
Species of MetaboliteComponentSourceComments
Vitis vinifera (ncbitaxon:29760) Wine (NCIT:C66822) MetaboLights (MTBLS2413)
ChEBI Ontology
Outgoing Relation(s)
Vitisin B (CHEBI:189579) is a benzofurans (CHEBI:35259)
IUPAC Name 
5-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-3-yl]benzene-1,3-diol
Manual XrefsDatabases
17290428ChemSpider