input word = C00009210

Metabolite InformationStructural formula
Name Catechin-(4alpha->8)-epicatechin-3-O-gallate
Formula C37H30O16
Mw 730.15338491
CAS RN 89064-33-5
C_ID C00009210 ,
InChIKey VLFKNLZNDSEVBZ-KVRFJACTNA-N
InChICode InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34+,35+/m0/s1
SMILES [C@@H]1([C@@H]([C@H](Oc2c1c(cc(c2)O)O)c1ccc(c(c1)O)O)O)c1c(cc(c2c1O[C@@H]([C@H](C2)OC(=O)c1cc(c(c(c1)O)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeEuphorbiaceaeMallotus japonicus Ref.
PlantaePolygonaceaeRheum sp. Ref.
PlantaeTheaceaeCamellia sinensis Ref.
PlantaeTheaceaeThea sinensis Ref.
PlantaeVitaceaeVitis vinifera Ref.
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