β-solanine
Chemical Formula:
C39H63NO11
Molecular Weight:
721.927 Daltons
Monoisotopic Mass:
721.4401118706 Daltons
SMILES:
CC1(CCC6(N(C1)C7(CC5(C8(CC=C4(CC(OC3(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(O)3))CCC(C)4C(CCC(C)5C(C(C)6)7)8))))))
InChI:
1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-9212
PubChem (CID):
45479590
Seed:
cpd25606
HMDB:
HMDB33696
MetaNetX:
MNXM13302