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phenylacetyl-CoA

PropertiesImage
MNX_IDMNXM1104563 Image of MNXM1104563
referencechebi:57390
formulaC29H38N7O17P3S
global charge-4
mol weight881.644
InChIKeyZIGIFDRJFZYEEQ-CECATXLMSA-J
InChIInChI=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
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1
MNX internals
InChI (mnx)InChI=1/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)/t18-,22-,23-,24+,28-/m1/s1 Image of MNXM1104563
SMILES (mnx)[CH3:1][C:29]([CH3:2])([CH2:14][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:13][C@@H:18]1[C@@H:23]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:22]([OH:39])[C@H:28]([N:36]2[CH:16]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:15][N:34]=[C:26]32)[O:51]1)[C@H:24]([C:27](=[N:32][CH2:9][CH2:8][C:19](=[N:31][CH2:10][CH2:11][S:57][C:20]([CH2:12][C:17]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)=[O:38])[OH:37])[OH:41])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)33
in models (compartimentalized) 16
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-177137
reactomeM:R-ALL-177137
CHEBI:57390
chebi:57390
ZIGIFDRJFZYEEQ-CECATXLMSA-J 		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
ZIGIFDRJFZYEEQ-CECATXLMSA-J
ZIGIFDRJFZYEEQ-CECATXLMSA-N 		Phenylacetyl-CoA

kegg.compound:C00582
keggC:C00582
ZIGIFDRJFZYEEQ-CECATXLMSA-N 		Phenylacetyl-CoA
Phenylacetyl coenzyme A
hmdb:HMDB0006503
ZIGIFDRJFZYEEQ-CECATXLMSA-N 		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
ZIGIFDRJFZYEEQ-CECATXLMSA-J 		Phenylacetyl-CoA
Phenylacetyl coenzyme A
phaccoa
phenylacetate-CoA
phenylacetyl-CoA

vmhM:phaccoa
vmhmetabolite:phaccoa
ZIGIFDRJFZYEEQ-CECATXLMSA-J 		phenylacetyl-CoA(4-)
{[(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]phos

CHEBI:15537
chebi:15537
ZIGIFDRJFZYEEQ-CECATXLMSA-N 		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
ZIGIFDRJFZYEEQ-CECATXLMSA-J 		phenylacetyl-CoA
phenylacetate-CoA

hmdb:HMDB06503
chebi:14780
chebi:25980
chebi:8086
biggM:M_phaccoa
keggC:M_C00582
seedM:M_cpd00452
vmhM:M_phaccoa 		secondary/obsolete/fantasy identifier