butanoyl-CoA

Chemical Formula:

C₂₅H₃₈N₇O₁₇P₃S

Molecular Weight:

833.593 Daltons

Monoisotopic Mass:

837.1570731803 Daltons

SMILES:

CCCC(=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/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18?,19?,20-,24-/m0/s1

InChIKey:

CRFNGMNYKDXRTN-HDRJHVAISA-J

Synonyms

butyryl-CoA
butyryl-coenzyme A

Databases

MetaCyc: BUTYRYL-COA

BiGG: btcoa

MetaboLights: MTBLC57371

HMDB: HMDB01088

ChEBI: 57371 15517

PubChem (CID): 25244513 45266598

KEGG: C00136

UMBBD-Compounds: c0023

CAS: 2140-48-9

PupChem (SID): 3436

CHEMBL: CHEMBL1949894

LIPID MAPS: LMFA07050292

PDB-CCD: BCO

NIKKAJI: J363.721B

Reactome: 77318

Seed: cpd00120

MetaNetX: MNXM233