4-methylpentanoyl-CoA

Chemical Formula:

C₂₇H₄₂N₇O₁₇P₃S

Molecular Weight:

861.647 Daltons

Monoisotopic Mass:

865.1883733087 Daltons

SMILES:

CC(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(OC(C(C1OP([O-])(=O)[O-])O)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-]

InChI:

1S/C27H46N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1

InChIKey:

GESPQCUXDWNNGU-HDRQGHTBSA-J

Synonyms

isocaproyl-CoA

Databases

MetaCyc: CPD-17494

ChEBI: 131445

PubChem (CID): 91820089

MetaNetX: MNXM149082

KEGG: C21400