2-methylacetoacetyl-CoA

Chemical Formula:

C₂₆H₃₈N₇O₁₈P₃S

Molecular Weight:

861.604 Daltons

Monoisotopic Mass:

865.1519878024 Daltons

SMILES:

CC(C(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-])=O)C(=O)C

InChI:

1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1

InChIKey:

NHNODHRSCRALBF-NQNBQJKNSA-J

Synonyms

2-methyl-3-acetoacetyl-CoA
2-methylacetoacetyl coenzyme A

Databases

MetaCyc: 2-METHYL-ACETO-ACETYL-COA

RefMet: 2-Methylacetoacetyl-CoA

PubChem (CID): 45266568 193425

MetaboLights: MTBLC57335

HMDB: HMDB01157

ChEBI: 57335

KEGG: C03344

CAS: 6712-01-2

Reactome: 70836

Seed: cpd02124

MetaNetX: MNXM524