input word = C00058023

Metabolite InformationStructural formula
Name (-)-Vitisifuran B
Vitisifuran B
Formula C56H40O12
Mw 904.25197674
CAS RN 223558-40-5
C_ID C00058023
InChIKey QQKYNHZSGKPQKR-IOBYTGNLSA-N
InChICode InChI=1S/C56H40O12/c57-35-12-6-29(7-13-35)54-49(33-19-38(60)23-39(61)20-33)44-26-43(45(65)27-47(44)67-54)53-50-28(2-1-3-46(50)66-56(53)31-10-16-37(59)17-11-31)4-5-32-18-42(64)25-48-51(32)52(34-21-40(62)24-41(63)22-34)55(68-48)30-8-14-36(58)15-9-30/h1-27,49,53-54,56-65H/b5-4+/t49-,53+,54+,56-/m0/s1
SMILES Oc1ccc(-c2oc3cc(O)cc(/C=C/c4cccc5c4[C@@H](c4cc6c(cc4O)O[C@H](c4ccc(O)cc4)[C@H]6c4cc(O)cc(O)c4)[C@H](c4ccc(O)cc4)O5)c3c2-c2cc(O)cc(O)c2)cc1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeVitaceaeVitis amurensis Ref.
PlantaeVitaceaeVitis thunbergii Ref.
PlantaeVitaceaeVitis vinifera 'Kyohou' Ref.
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OrganismVitis vinifera 'Kyohou'
ReferenceKorhammer, S. et al., Phytochemistry, 1995, 38, 1501-1504 (r-Viniferin)