3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA
Chemical Formula:
C32H46N7O19P3S
Molecular Weight:
957.732 Daltons
Monoisotopic Mass:
961.2095026813 Daltons
SMILES:
CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C1(C(O)CCC2(C)(C(=O)CC[CH]12)))COP(=O)(OP(=O)(OCC3(C(OP([O-])(=O)[O-])C(O)C(O3)N5(C4(=C(C(N)=NC=N4)N=C5))))[O-])[O-]
InChI:
1S/C32H50N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-18,21,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t16-,17+,18+,21-,23+,24+,25-,29+,32-/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-21411
PubChem (CID):
134820222