CHEBI:189579 - Vitisin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Vitisin B
ChEBI ID CHEBI:189579
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H42O12
Net Charge 0
Average Mass 906.940
Monoisotopic Mass 906.26763
InChI InChI=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
InChIKey SPRFPODGXUUTIB-APEUUSFDSA-N
SMILES O1[C@H]([C@@H](C=2C1=CC([C@H]3[C@@H](OC4=C3C=C(C=C4)/C=C/C5=C6[C@H]([C@@H](OC6=CC(O)=C5)C7=CC=C(O)C=C7)C8=CC(O)=CC(O)=C8)C9=CC=C(O)C=C9)=CC2O)C%10=CC(O)=CC(O)=C%10)C%11=CC=C(O)C=C%11
Metabolite of Species Details
Vitis vinifera (NCBI:txid29760) Found in Wine (NCIT:C66822). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
17290428 ChemSpider
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