β1-tomatine
Chemical Formula:
C45H75NO17
Molecular Weight:
902.084 Daltons
Monoisotopic Mass:
901.5034999884 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(O)C(OC2(OC(CO)C(O)C(O)C(O)2))3))C(O)C(O)4))CC5)CC6))CC7))C8)))(NC9))
InChI:
1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,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-,45-/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-18639
PubChem (CID):
57343581
MetaNetX:
MNXM491992