3-oxopropanoyl-CoA

Chemical Formula:

C₂₄H₃₄N₇O₁₈P₃S

Molecular Weight:

833.55 Daltons

Monoisotopic Mass:

837.120687674 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C[CH]=O)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/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1

InChIKey:

NMEYBPUHJHMRHU-IEXPHMLFSA-J

Synonyms

malonate semialdehyde-coenzyme A
3-oxo-propionyl-CoA
malonate semialdehyde-CoA

Databases

MetaCyc: CPD-17259

ChEBI: 84996

PubChem (CID): 90658161

KEGG: C05989

HMDB: HMDB02170

Seed: cpd03564

MetaNetX: MNXM6325