input word = C00037962

Metabolite InformationStructural formula
Name TR-Saponin B
Formula C51H78O20
Mw 1010.50864493
CAS RN 288153-05-9
C_ID C00037962 ,
InChIKey KORCOWWFVTXBLV-GZNCJQSZNA-N
InChICode InChI=1S/C51H78O20/c1-11-22(3)41(62)70-38-39(71-42(63)23(4)12-2)51(21-52)25(19-46(38,5)6)24-13-14-27-47(7)17-16-29(49(9,45(64)65)28(47)15-18-48(27,8)50(24,10)36(58)37(51)59)67-44-33(57)34(32(56)35(69-44)40(60)61)68-43-31(55)30(54)26(53)20-66-43/h11,13,23,25-39,43-44,52-59H,12,14-21H2,1-10H3,(H,60,61)(H,64,65)/b22-11-/t23-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34-,35-,36-,37+,38-,39-,43-,44+,47+,48+,49-,50-,51-/m0/s1
SMILES C1([C@H]([C@@H]([C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1([C@H]([C@H]2O)O)C)(CC[C@@H]1[C@@]3(CC[C@@H]([C@@]1(C)C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)C(=O)O)C)C)CO)OC(=O)[C@@H](C)CC)OC(=O)/C(=C\C)/C)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis var.assamica Ref.
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