input word = C00032805

Metabolite InformationStructural formula
Name Centellasaponin B
(+)-Centellasaponin B
Formula C42H68O16
Mw 828.45073613
CAS RN 386223-75-2
C_ID C00032805 ,
InChIKey JSQCMNXZFPMWES-PMICJPAMNA-N
InChICode InChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-,36+,38-,39+,40-,41-,42+/m1/s1
SMILES [C@@H]1([C@@H]([C@]([C@H]2[C@](C1)([C@@H]1[C@@](C[C@H]2O)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CC[C@H]([C@@H]1C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(CO)C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeCentella asiatica (L.) URBAN Ref.
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