isobutanoyl-CoA

Chemical Formula:

C₂₅H₃₈N₇O₁₇P₃S

Molecular Weight:

833.593 Daltons

Monoisotopic Mass:

837.1570731803 Daltons

SMILES:

CC(C(=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-])C

InChI:

1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1

InChIKey:

AEWHYWSPVRZHCT-NDZSKPAWSA-J

Synonyms

2-methylpropanoyl-CoA
isobutyryl-coenzyme A
2-methylpropionyl-CoA
S-(2-methylpropanoyl)-CoA
isobutyryl-CoA

Databases

MetaCyc: ISOBUTYRYL-COA

RefMet: Isobutyryl-CoA

MetaboLights: MTBLC57338

HMDB: HMDB01243

ChEBI: 57338 15479

PubChem (CID): 45266570 3036931

KEGG: C00630

CAS: 15621-60-0

Reactome: 70851

Seed: cpd00481

MetaNetX: MNXM470

NIKKAJI: J721.070A

PDB-CCD: CO6

LIPID MAPS: LMFA07050331

PupChem (SID): 3903