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) |
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Organism |
Kingdom |
Family |
Species |
Reference |
Plantae | Theaceae | Camellia sinensis | Ref. |
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