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phenylacetyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104563

	#reac
in my sandbox	0
in MNXref (generic)	30
in models (compartimentalized)	16

formula

C₂₉H₃₈N₇O₁₇P₃S

charge

-4

mass

881.12797

reference

chebi:57390

InChIKey

ZIGIFDRJFZYEEQ-CECATXLMSA-J

InChI

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

SMILES

CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57390 chebi:57390	phenylacetyl-CoA 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} phenylacetyl-CoA tetraanion phenylacetyl-CoA(4-) phenylacetyl-Coenzyme A(4-)
bigg.metabolite:phaccoa biggM:phaccoa sabiork.compound:2106 sabiorkM:2106	Phenylacetyl-CoA
kegg.compound:C00582 keggC:C00582	Phenylacetyl-CoA Phenylacetyl coenzyme A
hmdb:HMDB0006503	Phenylacetyl-CoA Phenylacetyl coenzyme A Phenylacetyl-coenzyme A coenzyme A, Phenylacetyl coenzyme A, S-(Benzeneacetate) coenzyme A, S-(Benzeneacetic acid) phenylacetyl-coa {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-phenylacetyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
seed.compound:cpd00452 seedM:cpd00452	Phenylacetyl-CoA Phenylacetyl coenzyme A phaccoa phenylacetate-CoA phenylacetyl-CoA
reactome:R-ALL-177137 reactomeM:R-ALL-177137 CHEBI:15537 chebi:15537	phenylacetyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} Coenzyme A, S-(benzeneacetate) Phenylacetyl coenzyme A Phenylacetyl-CoA Phenylacetyl-coa Phenylacetyl-coenzyme A
metacyc.compound:CPD-207 metacycM:CPD-207	phenylacetyl-CoA phenylacetate-CoA
hmdb:HMDB06503 chebi:14780 chebi:25980 chebi:8086 biggM:M_phaccoa keggC:M_C00582 seedM:M_cpd00452	secondary/obsolete/fantasy identifier