input word = C00041068

Metabolite InformationStructural formula
Name Neotheaflavin 3-O-gallate
Formula C36H28O16
Mw 716.13773485
CAS RN 220473-68-7
C_ID C00041068 ,
InChIKey KMJPKUVSXFVQGZ-PSLCMPCINA-N
InChICode InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35+/m0/s1
SMILES c1(=O)c2c(cc(cc1O)[C@H]1[C@H](Cc3c(O1)cc(cc3O)O)OC(=O)c1cc(c(c(c1)O)O)O)c(cc(c2O)O)[C@H]1Oc2c(C[C@@H]1O)c(cc(c2)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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