CHEBI:189580 - Vitisin A

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ChEBI Name Vitisin A
ChEBI ID CHEBI:189580
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/c57-33-10-4-28(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
InChIKey XAXVWWYPKOGXSY-DBHYGPPCSA-N
SMILES O1[C@@H]([C@@]2(C3=C([C@@]([C@H](C4=C2C=C(O)C=C4O)C5=CC=C(O)C=C5)(C=6C=C(C=CC6O)/C=C/C7=C8[C@@H]([C@H](OC8=CC(O)=C7)C9=CC=C(O)C=C9)C%10=CC(O)=CC(O)=C%10)[H])C=C(O)C=C13)[H])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 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 Xref Database
17288137 ChemSpider
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Registry Number Type Source
142449-89-6 CAS Registry Number ChemIDplus