input word = C00057502

Metabolite InformationStructural formula
Name Portisin A
Formula C42H39O18+
Mw 831.21363945
CAS RN 697743-99-0
C_ID C00057502
InChIKey HBVAAMYGPOELOV-HBCUZAELSA-O
InChICode InChI=1S/C42H38O18/c1-54-30-8-17(9-31(55-2)34(30)50)39-41(60-42-37(53)36(52)35(51)32(15-43)58-42)22-12-19(56-28-10-18(44)11-29(57-39)33(22)28)4-5-20-24(46)14-25(47)21-13-27(49)38(59-40(20)21)16-3-6-23(45)26(48)7-16/h3-12,14,27,32,35-38,42-43,49,51-53H,13,15H2,1-2H3,(H5-,44,45,46,47,48,50)/p+1/t27-,32+,35+,36-,37+,38+,42-/m0/s1
SMILES COc1cc(-c2[o+]c3cc(O)cc4c3c(c2O[C@@H]2O[C@H](CO)[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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