3-oxoadipyl-CoA

Chemical Formula:

C₂₇H₃₇N₇O₂₀P₃S

Molecular Weight:

904.605 Daltons

Monoisotopic Mass:

909.1418170466 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(CC(CCC([O-])=O)=O)=O)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/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t15-,20-,21-,22+,26-/m1/s1

InChIKey:

VKKKAAPGXHWXOO-BIEWRJSYSA-I

Synonyms

3-ketoadipyl-CoA
3-keto-adipyl-coa
β-ketoadipyl-CoA

Databases

MetaCyc: 3-KETO-ADIPYL-COA

RefMet: 3-oxoadipyl-CoA

PubChem (CID): 45266578

HMDB: HMDB60378

ChEBI: 57348

KEGG: C02232

Seed: cpd01507

MetaNetX: MNXM1264