input word = C00033137

Metabolite InformationStructural formula
Name Madecassoside
Asiaticoside A
Formula C48H78O20
Mw 974.50864493
CAS RN 34540-22-2
C_ID C00033137 ,
InChIKey BNMGUJRJUUDLHW-ZMBFUHHHNA-N
InChICode InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,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 [C@@]12([C@H]([C@@]([C@H]([C@@H](C2)O)O)(CO)C)[C@@H](C[C@@]2([C@@H]1CC=C1[C@]2(CC[C@@]2([C@H]1[C@H]([C@@H](CC2)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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)O)O)O)C)C)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeCentella asiatica (L.) URBAN Ref.
PlantaeRanunculaceaeActaea asiatica Ref.
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