(3R)-2-(2-carboxyethyl)-3-methyl-6-oxocyclohex-1-ene-1-carboxyl-CoA

Chemical Formula:

C₃₂H₄₃N₇O₂₀P₃S

Molecular Weight:

970.708 Daltons

Monoisotopic Mass:

975.1887672392 Daltons

SMILES:

CC4(CCC(=O)C(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=C(CCC(=O)[O-])4)

InChI:

1S/C32H48N7O20P3S/c1-16-4-6-18(40)22(17(16)5-7-21(42)43)31(47)63-11-10-34-20(41)8-9-35-29(46)26(45)32(2,3)13-56-62(53,54)59-61(51,52)55-12-19-25(58-60(48,49)50)24(44)30(57-19)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,19,24-26,30,44-45H,4-13H2,1-3H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t16-,19-,24-,25-,26+,30-/m1/s1

InChIKey:

YGPXJBGPTHBWOJ-FMCILZLBSA-I

Synonyms

COCHEA-CoA

Databases

MetaCyc: CPD-21414

PubChem (CID): 134820528