β2-tomatine
Chemical Formula:
C44H73NO16
Molecular Weight:
872.058 Daltons
Monoisotopic Mass:
871.4929353021 Daltons
SMILES:
CC9(CCC1(O[CH]8([CH](C(C)1)C7(C)([CH]([CH]6([CH](C5(C)([CH](CC(OC4(OC(CO)C(OC3(OC(CO)C(O)C(OC2(OCC(O)C(O)C(O)2))C(O)3))C(O)C(O)4))CC5)CC6))CC7))C8)))(NC9))
InChI:
1S/C44H73NO16/c1-19-7-12-44(45-15-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(53)33(51)37(29(17-47)58-40)59-41-36(54)38(32(50)28(16-46)57-41)60-39-34(52)31(49)26(48)18-55-39/h19-41,45-54H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-18763
PubChem (CID):
57341158
MetaNetX:
MNXM491993