input word = C00056359

Metabolite InformationStructural formula
Name 3'-O-(3,4-Di-O-methylgalloyl)procyanidin B2
Formula C39H34O16
Mw 758.18468504
CAS RN 1029627-40-4
C_ID C00056359
InChIKey HQALWOFLWXEXSU-VNCSWJDHSA-N
InChICode InChI=1S/C39H34O16/c1-51-29-10-17(9-27(48)38(29)52-2)39(50)54-30-13-19-22(43)14-26(47)32(37(19)55-35(30)15-3-5-20(41)23(44)7-15)33-31-25(46)11-18(40)12-28(31)53-36(34(33)49)16-4-6-21(42)24(45)8-16/h3-12,14,30,33-36,40-49H,13H2,1-2H3/t30-,33-,34-,35-,36-/m1/s1
SMILES COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)c([C@H]4c5c(O)cc(O)cc5O[C@H](c5ccc(O)c(O)c5)[C@@H]4O)c3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1OC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaeFagopyrum esculentum Ref.
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OrganismFagopyrum esculentum
ReferenceWeinges, K. et al., Annalen, 1968, 711, 184-204

715, 164-171 (Procyanidin B, isol, props)