input word = C00057630

Metabolite InformationStructural formula
Name Portisin B
Formula C51H45O20+
Mw 977.25041888
CAS RN 887254-97-9
C_ID C00057630
InChIKey QPJFLVKJOREQED-VLAXLUJLSA-O
InChICode InChI=1S/C51H44O20/c1-64-38-14-24(15-39(65-2)43(38)60)48-50(71-51-46(63)45(62)44(61)40(69-51)21-66-41(59)12-5-22-3-7-25(52)8-4-22)30-18-27(67-36-16-26(53)17-37(68-48)42(30)36)9-10-28-32(55)20-33(56)29-19-35(58)47(70-49(28)29)23-6-11-31(54)34(57)13-23/h3-18,20,35,40,44-47,51,58,61-63H,19,21H2,1-2H3,(H6-,52,53,54,55,56,57,59,60)/p+1/t35-,40+,44+,45-,46+,47+,51-/m0/s1
SMILES COc1cc(-c2[o+]c3cc(O)cc4c3c(c2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C=C(/C=C/c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)O4)cc(OC)c1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeVitaceaeVitis vinifera Ref.
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