2-hydroxycyclohepta-1,4,6-triene-1-carboxyl-CoA
Chemical Formula:
C29H38N7O18P3S
Molecular Weight:
897.637 Daltons
Monoisotopic Mass:
901.1519878024 Daltons
SMILES:
CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C1(C=CC=CCC(O)=1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]
InChI:
1S/C29H42N7O18P3S/c1-29(2,23(40)26(41)32-9-8-19(38)31-10-11-58-28(42)16-6-4-3-5-7-17(16)37)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h3-6,14-15,18,21-23,27,37,39-40H,7-13H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1
InChIKey:
Databases
MetaCyc:
CPD0-2558
MetaNetX:
MNXM148626