3-hydroxy-5- oxohexanoyl-CoA

Chemical Formula:

C₂₇H₄₀N₇O₁₉P₃S

Molecular Weight:

891.63 Daltons

Monoisotopic Mass:

895.1625524887 Daltons

SMILES:

CC(=O)CC(CC(SCCNC(CCNC(C(C(COP(=O)([O-])OP(OCC1(OC(C(C1OP([O-])([O-])=O)O)N3(C=NC2(C(=NC=NC=23)N))))([O-])=O)(C)C)O)=O)=O)=O)O

InChI:

1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-4/t15?,16-,20-,21-,22?,26-/m1/s1

InChIKey:

LTOOEXBCTAXFSU-SZRPWBOJSA-J

Databases

MetaCyc: CPD-20

ChEBI: 20052

PubChem (CID): 50986182 138319238

KEGG: C16273

UMBBD-Compounds: c0029

Seed: cpd14989

MetaNetX: MNXM5524