input word = C00032807

Metabolite InformationStructural formula
Name Centellasaponin D
Formula C48H78O19
Mw 958.51373031
CAS RN 386223-77-4
C_ID C00032807 ,
InChIKey ZYPUEOGJHLWGGM-FQQIPWHUNA-N
InChICode InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-27-44(4)12-11-28(52)45(5,19-50)39(44)24(51)16-47(27,46)7)43(61)67-42-36(59)33(56)31(54)26(65-42)18-62-40-37(60)34(57)38(25(17-49)64-40)66-41-35(58)32(55)30(53)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41+,42+,44-,45-,46-,47-,48+/m1/s1
SMILES C1[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[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)C)C)C)(CO)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeCentella asiatica (L.) URBAN Ref.
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OrganismCentella asiatica (L.) URBAN
ReferenceMatsuda,Chem.Pharm.Bull.,49,(2001),1368