7-carboxy-4-methyl-3,5-dioxoheptanoyl-CoA

Chemical Formula:

C₃₀H₄₁N₇O₂₁P₃S

Molecular Weight:

960.669 Daltons

Monoisotopic Mass:

965.1680317971 Daltons

SMILES:

CC(C(=O)CCC(=O)[O-])C(=O)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/C30H46N7O21P3S/c1-15(16(38)4-5-20(41)42)17(39)10-21(43)62-9-8-32-19(40)6-7-33-28(46)25(45)30(2,3)12-55-61(52,53)58-60(50,51)54-11-18-24(57-59(47,48)49)23(44)29(56-18)37-14-36-22-26(31)34-13-35-27(22)37/h13-15,18,23-25,29,44-45H,4-12H2,1-3H3,(H,32,40)(H,33,46)(H,41,42)(H,50,51)(H,52,53)(H2,31,34,35)(H2,47,48,49)/p-5/t15?,18-,23-,24-,25+,29-/m1/s1

InChIKey:

USDDTDFKJMYKJP-JAUFDTQDSA-I

Databases

MetaCyc: CPD-21419

PubChem (CID): 134820513