4-aminobenzoyl-CoA

Chemical Formula:

C₂₈H₃₇N₈O₁₇P₃S

Molecular Weight:

882.625 Daltons

Monoisotopic Mass:

886.1523221534 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C1(C=CC(N)=CC=1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]

InChI:

1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1

InChIKey:

ZWYJAROHSULCCL-TYHXJLICSA-J

Synonyms

PABA-CoA
4-aminobenzoyl-coenzyme A
p-aminobenzoyl-coenzyme A
p-aminobenzoyl-CoA

Databases

MetaCyc: CPD-13109

PubChem (CID): 52940118

Seed: cpd23741

MetaNetX: MNXM12579