input word = C00009066

Metabolite InformationStructural formula
Name [3,5,7,4'-Tetrahydroxyflavan-(4->8)]3-3,4,5,7,4'-pentahydroxyflavan
Formula C60H50O21
Mw 1106.28445866
CAS RN 16405-24-6
C_ID C00009066 ,
InChIKey RNMCYGRKBQTKPD-UHFFFAOYNA-N
InChICode InChI=1S/C60H50O21/c61-26-9-1-22(2-10-26)54-50(74)46(39-31(66)17-30(65)18-38(39)78-54)40-32(67)19-33(68)41-47(51(75)55(79-58(40)41)23-3-11-27(62)12-4-23)42-34(69)20-35(70)43-48(52(76)56(80-59(42)43)24-5-13-28(63)14-6-24)44-36(71)21-37(72)45-49(73)53(77)57(81-60(44)45)25-7-15-29(64)16-8-25/h1-21,46-57,61-77H/t46-,47+,48-,49+,50-,51-,52-,53-,54-,55+,56+,57-/m1/s1
SMILES c12c([C@@H]([C@H]([C@H](O1)c1ccc(cc1)O)O)c1c3c([C@H]([C@H]([C@@H](O3)c3ccc(cc3)O)O)c3c4c([C@@H]([C@H]([C@@H](O4)c4ccc(cc4)O)O)c4c5c([C@@H]([C@H]([C@H](O5)c5ccc(cc5)O)O)O)c(cc4O)O)c(cc3O)O)c(cc1O)O)c(cc(c2)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCelastraceaeSalacia chinensis Ref.
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OrganismSalacia chinensis
ReferenceHarborne, The Handbook of Natural Flavonoids, 2, (1999), 355,Flavans and proanthocyanidins

Krishnan,Tetrahedron Lett.,26,(1967),2441