phenylacetyl-CoA

Chemical Formula:

C₂₉H₃₈N₇O₁₇P₃S

Molecular Weight:

881.637 Daltons

Monoisotopic Mass:

885.1570731803 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC1(C=CC=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/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1

InChIKey:

ZIGIFDRJFZYEEQ-CECATXLMSA-J

Synonyms

phenylacetate-CoA

Databases

MetaCyc: CPD-207

BiGG: phaccoa

MetaboLights: MTBLC57390

HMDB: HMDB06503

ChEBI: 57390

PubChem (CID): 45266611

KEGG: C00582

Reactome: 177137

Seed: cpd00452

MetaNetX: MNXM502