4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoyl-CoA

Chemical Formula:

C₃₀H₄₆N₈O₁₈P₃S

Molecular Weight:

931.717 Daltons

Monoisotopic Mass:

935.2176620644001 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(CC(CC1([N+](CCC1)C))=O)=O)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/C30H49N8O18P3S/c1-30(2,25(43)28(44)33-7-6-20(40)32-8-10-60-21(41)12-18(39)11-17-5-4-9-37(17)3)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-36-22-26(31)34-15-35-27(22)38/h15-17,19,23-25,29,42-43H,4-14H2,1-3H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-3/t17?,19-,23-,24-,25+,29-/m1/s1

InChIKey:

MHXHMDGJUQYJOC-YBHYYHSUSA-K

Synonyms

N-methylpyrrolidineacetoacetyl-CoA

Databases

MetaCyc: CPD-9772

PubChem (CID): 90658346

Seed: cpd25831

MetaNetX: MNXM10154