isovaleryl-CoA

Chemical Formula:

C₂₆H₄₀N₇O₁₇P₃S

Molecular Weight:

847.62 Daltons

Monoisotopic Mass:

851.1727232444999 Daltons

SMILES:

CC(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-])C

InChI:

1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1

InChIKey:

UYVZIWWBJMYRCD-ZMHDXICWSA-J

Synonyms

3-methylbutyryl-CoA
3-methylbutanoyl-CoA
isovaleryl-coenzyme A
iso-valeryl-CoA

Databases

MetaCyc: ISOVALERYL-COA

RefMet: Isovaleryl-CoA

PubChem (CID): 45266576 165435

MetaboLights: MTBLC57345

HMDB: HMDB01113

ChEBI: 57345 15487

KEGG: C02939

CAS: 6244-91-3

Reactome: 70715

Seed: cpd01882

MetaNetX: MNXM471

PupChem (SID): 5858

LIPID MAPS: LMFA07050336

PDB-CCD: IVC

NIKKAJI: J675.058C