input word = C00046828

Metabolite InformationStructural formula
Name Mi-saponin C
Formula C64H104O32
Mw 1384.65107123
CAS RN 54327-11-6
C_ID C00046828 ,
InChIKey MVARPWMMYRSKND-UHFFFAOYNA-N
InChICode InChI=1S/C64H104O32/c1-23-34(71)38(75)42(79)53(87-23)93-48-32(91-55-43(80)39(76)36(73)30(18-65)89-55)21-86-52(46(48)83)92-47-24(2)88-54(45(82)41(47)78)94-49-35(72)29(70)20-85-57(49)96-58(84)64-13-11-59(3,4)15-26(64)25-9-10-33-60(5)16-28(69)51(95-56-44(81)40(77)37(74)31(19-66)90-56)61(6,22-67)50(60)27(68)17-63(33,8)62(25,7)12-14-64/h9,23-24,26-57,65-83H,10-22H2,1-8H3/t23-,24+,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,45+,46+,47-,48-,49+,50-,51-,52+,53-,54-,55-,56-,57+,60+,61-,62+,63+,64+/m0/s1
SMILES CC1OC(OC2C(OC3OC(CO)C(O)C(O)C3O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C8C(O)CC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapotaceaeMadhuca longifolia Ref.
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OrganismMadhuca longifolia
ReferenceYoshikawa,J.Nat.Prod.,63,(2000),1679