stearoyl-CoA

Chemical Formula:

C₃₉H₆₆N₇O₁₇P₃S

Molecular Weight:

1029.968 Daltons

Monoisotopic Mass:

1033.3761740790999 Daltons

SMILES:

CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1(C(OP(=O)([O-])[O-])C(O)C(O1)N3(C=NC2(C(N)=NC=NC=23))))=O

InChI:

1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1

InChIKey:

SIARJEKBADXQJG-LFZQUHGESA-J

Synonyms

n-C18:0CoA
stearyl-CoA
stearyl coenzyme A

Databases

MetaCyc: STEAROYL-COA

RefMet: Stearoyl-CoA

BiGG: stcoa

PubChem (CID): 45266614 94140

ChEBI: 57394 15541

MetaboLights: MTBLC57394

HMDB: HMDB01114

KEGG: C00412

CAS: 362-66-3

Reactome: 428139

Seed: cpd00327

MetaNetX: MNXM272

PupChem (SID): 3702

LIPID MAPS: LMFA07050369

PDB-CCD: ST9

NIKKAJI: J426.067H