3-oxohexanoyl-CoA

Chemical Formula:

C₂₇H₄₀N₇O₁₈P₃S

Molecular Weight:

875.63 Daltons

Monoisotopic Mass:

879.1676378666 Daltons

SMILES:

CCCC(CC(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)=O

InChI:

1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1

InChIKey:

NFOYYXQAVVYWKV-HDRQGHTBSA-J

Synonyms

ketohexanoyl-CoA
β-hexanoyl-CoA
ketohexanoyl-coenzyme-A
3-ketohexanoyl-CoA

Databases

MetaCyc: K-HEXANOYL-COA

RefMet: 3-oxohexanoyl-CoA

BiGG: 3ohcoa

ChEBI: 62418

PubChem (CID): 53239804

MetaboLights: MTBLC27648

HMDB: HMDB03943

CAS: 19774-86-8

KEGG: C05269

Reactome: 77320

Seed: cpd03123

MetaNetX: MNXM717