soyasaponin I
Chemical Formula:
C48H77O18
Molecular Weight:
942.125 Daltons
Monoisotopic Mass:
942.5188157016 Daltons
SMILES:
CC8(C(O)C(O)C(O)C(OC7(C(O)C(O)C(CO)OC(OC6(C(O)C(O)C(C(=O)[O-])OC(OC4(CCC3(C)([CH]5(CC=C2(C(C)(CCC1(C)(C(O)CC(C)(C)C[CH]12))C(C)(CC[CH]3C(CO)(C)4)5)))))6))7))O8)
InChI:
1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-13255
PubChem (CID):
53477584
ChEBI:
62916
Seed:
cpd05879
HMDB:
HMDB34649
MetaNetX:
MNXM3714
KEGG:
C08983