(2E)-7-carboxy-4-methyl-5-oxohept-2-enoyl-CoA

Chemical Formula:

C₃₀H₄₁N₇O₂₀P₃S

Molecular Weight:

944.67 Daltons

Monoisotopic Mass:

949.1731171749999 Daltons

SMILES:

CC(C(=O)CCC(=O)[O-])C=CC(=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-]

InChI:

1S/C30H46N7O20P3S/c1-16(17(38)5-6-20(40)41)4-7-21(42)61-11-10-32-19(39)8-9-33-28(45)25(44)30(2,3)13-54-60(51,52)57-59(49,50)53-12-18-24(56-58(46,47)48)23(43)29(55-18)37-15-36-22-26(31)34-14-35-27(22)37/h4,7,14-16,18,23-25,29,43-44H,5-6,8-13H2,1-3H3,(H,32,39)(H,33,45)(H,40,41)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-5/b7-4+/t16?,18-,23-,24-,25+,29-/m1/s1

InChIKey:

DCIFHUBNGNDJPP-ZKOLKFIGSA-I

Databases

MetaCyc: CPD-21417

PubChem (CID): 134820270