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CHEBI:189580 - Vitisin A

ChEBI IDCHEBI:189580
ChEBI NameVitisin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H42O12
Net Charge0
Average Mass906.940
Monoisotopic Mass906.26763
SMILES[H][C@]1(c2cc(/C=C/c3cc(O)cc4c3[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)ccc2O)c2cc(O)cc3c2[C@]([H])(c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1)[C@@H](c1ccc(O)cc1)O3
InChIInChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1
InChIKeyXAXVWWYPKOGXSY-DBHYGPPCSA-N
Species of MetaboliteComponentSourceComments
Vitis vinifera (ncbitaxon:29760) Wine (NCIT:C66822) MetaboLights (MTBLS2413)
ChEBI Ontology
Outgoing Relation(s)
Vitisin A (CHEBI:189580) is a benzofurans (CHEBI:35259)
IUPAC Name 
(1S,8S,9R,16S)-9-[5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
Manual XrefsDatabases
17288137ChemSpider
Registry NumbersSources
CAS:142449-89-6ChemIDplus