input word = C00056413

Metabolite InformationStructural formula
Name Epicatechin(4beta->6)epicatechin(4beta->8)epicatechin(4beta->8)epicatechin
Formula C60H50O24
Mw 1154.26920253
CAS RN 1071582-60-9
C_ID C00056413
InChIKey MEDOUSCMDOWDFB-QJRVLCEDSA-N
InChICode InChI=1S/C60H50O24/c61-23-13-34(71)42-40(14-23)81-56(20-2-6-26(63)31(68)10-20)52(78)48(42)43-38(75)18-41-47(51(43)77)50(54(80)57(82-41)21-3-7-27(64)32(69)11-21)46-37(74)17-36(73)45-49(53(79)58(84-60(45)46)22-4-8-28(65)33(70)12-22)44-35(72)16-29(66)24-15-39(76)55(83-59(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-50,52-58,61-80H,15H2/t39-,48-,49+,50+,52-,53-,54-,55-,56-,57-,58-/m1/s1
SMILES Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)[C@H](c1c(O)cc(O)c3c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]3c1c(O)cc(O)c3c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3)[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRosaceaeMalus pumil Ref.
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OrganismMalus pumil
ReferenceHsu, F.L. et al., Chem. Pharm. Bull., 1985, 33, 3293-3298 (Dioscorea cirrhosa constit)