3-hydroxybenzoyl-CoA

Chemical Formula:

C₂₈H₃₆N₇O₁₈P₃S

Molecular Weight:

883.61 Daltons

Monoisotopic Mass:

887.1363377382 Daltons

SMILES:

CC(C)(C(O)C(NCCC(=O)NCCSC(C1(C=C(C=CC=1)O))=O)=O)COP(OP(OCC2(C(OP([O-])(=O)[O-])C(C(O2)N3(C=NC4(=C3N=CN=C(N)4)))O))(=O)[O-])([O-])=O

InChI:

1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4

InChIKey:

JTBCMZVWWNFUFR-UHFFFAOYSA-J

Databases

MetaCyc: CPD-264

ChEBI: 15484 57342

PubChem (CID): 25244521 45266573

KEGG: C05195

Seed: cpd03090

MetaNetX: MNXM1307