acetoacetyl-CoA

Chemical Formula:

C₂₅H₃₆N₇O₁₈P₃S

Molecular Weight:

847.577 Daltons

Monoisotopic Mass:

851.1363377382 Daltons

SMILES:

CC(=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/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1

InChIKey:

OJFDKHTZOUZBOS-CITAKDKDSA-J

Synonyms

3-acetoacetyl-CoA
acetoacetyl-S-CoA
Acetoacetyl coenzyme A

Databases

MetaCyc: ACETOACETYL-COA

RefMet: Acetoacetyl-CoA

BiGG: aacoa

PubChem (CID): 45266540 92153

MetaboLights: MTBLC57286

HMDB: HMDB01484

ChEBI: 57286 15345

LIPID MAPS: LMFA07050030

DRUGBANK: DB03059

KNApSAcK: C00007269

KEGG: C00332

CAS: 1420-36-6

NIKKAJI: J298.605A

PDB-CCD: CAA

PupChem (SID): 3626

Seed: cpd00279

MetaNetX: MNXM133