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SMILES [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CC=CCC(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O 46926262 PubChem-compound 7722-84-1 CAS 17215925 ChemSpider SMILES O[C@H](C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C1\CC=CC=CO1 1.0 SMILES O=CC\C([H])=C(\[H])CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@@](O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(O)(O)=O C23H38N7O17P3S Acetyl-CoA 809.1258 SMILES [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC12OC1([H])C=CC=C2)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O 439161 PubChem-compound 937 ChemSpider HMDB00250 HMDB HMDB06236 HMDB 6.0 NADH Protein maoC C05332 KEGG Compound 1.0 439153 PubChem-compound SMILES O SMILES OO C10H14N5O7P Adenosine monophosphate 347.06308 Pyrophosphate 1.0 1.0 CHEBI:16027 ChEBI 34-DIHYDROXYPHENYLACETYL-COA BioCyc NAD ATP BioCyc Phenylacetic acid degradation protein paaB 1001 PubChem-compound H4N Ammonium 18.034374 Phenylacetic acid degradation protein paaA 1.0 6816 PubChem-compound C07086 KEGG Compound 559142 ChemSpider 53377481 PubChem-compound CHEBI:15846 ChEBI 13876539 ChemSpider Transport491 false Phenylacetaldehyde (→) Transport: Escherichia coli, Periplasmic Space to Escherichia coli, Cytosol LEFT_TO_RIGHT 53-59-8 CAS HMDB01206 HMDB 1.0 CHEBI:15380 ChEBI 5742 ChemSpider 1038 PubChem-compound C25H40N7O19P3S Succinyl-CoA 867.1312 CHEBI:16474 ChEBI 952 ChemSpider GO:0005829 GENE ONTOLOGY HMDB59597 HMDB 1.0 Adenosine monophosphate C8H8O2 Phenylacetic acid 136.05243 HMDB00902 HMDB HYDRPHENYLAC-CPD BioCyc CHEBI:16908 ChEBI 5858 ChemSpider 1.0 Acetyl-CoA CHEBI:16240 ChEBI C00582 KEGG Compound NADPH 1010 ChemSpider C8H8O Phenylacetaldehyde 120.05752 SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS Phenylacetaldehyde 1.0 HMDB41827 HMDB NADP PPI BioCyc C21H30N7O17P3 NADPH 745.0911 56927776 PubChem-compound C21H29N7O17P3 NADP 744.08325 Phenylacetic acid degradation protein paaC Phenylacetaldehyde dehydrogenase SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O 1.0 1.0 P76085 UniProt HMDB01423 HMDB NADPH BioCyc Ammonium P76083 UniProt Phenylethylamine metabolism Hydrogen Ion P76081 UniProt HMDB00217 HMDB P76082 UniProt Probable 3-hydroxybutyryl-CoA dehydrogenase C8H11N Phenylethylamine 121.08915 Phenylacetate-coenzyme A ligase Cytosol Probable phenylacetic acid degradation NADH oxidoreductase paaE CPD-6641 BioCyc Probable enoyl-CoA hydratase paaF 218 ChemSpider Adenosine triphosphate 58-68-4 CAS 165620 PubChem-compound SMILES OC(=O)CC1=CC=CC=C1 Oxygen HMDB00209 HMDB 3.3.2.12 false 3.3.2.12 2-Oxepin-2(3H)-ylideneacetyl-CoA + Water → 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde LEFT_TO_RIGHT Beta-ketoadipyl-CoA thiolase HMDB00221 HMDB P76077 UniProt C00007 KEGG Compound 2,3-didehydroadipyl-CoA C00006 KEGG Compound CHEBI:15537 ChEBI CHEBI:18009 ChEBI C00001 KEGG Compound predicted ring 1,2-epoxyphenylacetyl-CoA isomerase (oxepin-CoA forming) 3-Oxoadipyl-CoA CHEBI:18361 ChEBI ring 1,2-phenylacetyl-CoA epoxidase C00005 KEGG Compound C00004 KEGG Compound Protein maoC C00003 KEGG Compound C00002 KEGG Compound phenylacetaldehyde dehydrogenase SMILES NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O copper-containing amine oxidase SMILES NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O SMILES O=CCC1=CC=CC=C1 P76078 UniProt P76079 UniProt PW002027 PathWhiz 53-57-6 CAS C27H37N7O19P3S 2,3-didehydroadipyl-CoA 888.11053 C21H28N7O14P2 NAD 664.11694 1.0 C01342 KEGG Compound CHEBI:28938 ChEBI C00010 KEGG Compound Primary amine oxidase C28H44N7O19P3S 3-Oxoadipyl-CoA 907.16254 Phenylacetic acid degradation protein paaA C00013 KEGG Compound O7P2 Pyrophosphate 173.91193 PHENYLACETATE BioCyc C21H29N7O14P2 NADH 665.12476 NAD(P) BioCyc PaaF-PaaG hydratase-isomerase complex 5957 PubChem-compound GO:0005620 GENE ONTOLOGY CHEBI:63458 ChEBI 56928138 PubChem-compound H Hydrogen Ion 1.007825 3-Hydroxyadipyl-CoA 388307 ChemSpider 56-65-5 CAS 53-84-9 CAS C00020 KEGG Compound C00027 KEGG Compound 13856352 ChemSpider Phenylethylamine SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1 C00024 KEGG Compound Phenylacetic acid degradation protein paaC 1.0 1.0 1.0 C27H44N7O20P3S 3-Hydroxyadipyl-CoA 911.1575 HMDB03125 HMDB 1.0 P80668 UniProt SMILES NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O Probable enoyl-CoA hydratase paaG CHEBI:18397 ChEBI 5682 ChemSpider SMILES NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O CHEBI:1146900 ChEBI Beta-ketoadipyl-CoA thiolase Water Hydrogen peroxide AMP BioCyc ReactionCatalysis5889 ACTIVATION http://identifiers.org/smpdb/SMP02041 SMPDB ReactionCatalysis5888 ACTIVATION HYDROGEN-PEROXIDE BioCyc 2.0 ReactionCatalysis5883 ACTIVATION ReactionCatalysis5882 ACTIVATION ReactionCatalysis5881 ACTIVATION 10181341 ChemSpider ReactionCatalysis5887 ACTIVATION ReactionCatalysis5886 ACTIVATION SMILES [O-]P([O-])(=O)OP([O-])([O-])=O ReactionCatalysis5885 ACTIVATION 14000-31-8 CAS ReactionCatalysis5884 ACTIVATION 2-Oxepin-2(3H)-ylideneacetyl-CoA 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA C00601 KEGG Compound CHEBI:16424 ChEBI 999 PubChem-compound ReactionCatalysis5890 ACTIVATION Phenylacetaldehyde Phenylacetate-coenzyme A ligase CO-A BioCyc Probable 3-hydroxybutyryl-CoA dehydrogenase 998 PubChem-compound Probable enoyl-CoA hydratase paaF Probable phenylacetic acid degradation NADH oxidoreductase paaE P46883 UniProt 5675 ChemSpider 3-Oxo-5,6-dehydrosuberyl-CoA 72-89-9 CAS Phenylacetaldehyde Coenzyme A 1.0 763 ChemSpider C21H36N7O16P3S Coenzyme A 767.11523 1.0 604-98-8 CAS 14798-03-9 CAS HMDB00538 HMDB 784 PubChem-compound C29H44N7O19P3S 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde 919.16254 CHEBI:15422 ChEBI C29H42N7O18P3S 2-Oxepin-2(3H)-ylideneacetyl-CoA 901.152 C29H42N7O18P3S 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA 901.152 6557 ChemSpider C29H44N7O20P3S 3-Oxo-5,6-dehydrosuberyl-CoA 935.1575 1.4.3.21 false 1.4.3.21 Oxygen + Phenylethylamine + Water → Ammonium + Hydrogen peroxide + Phenylacetaldehyde LEFT_TO_RIGHT 7532-39-0 CAS 1.2.1.39 false 1.2.1.39 NAD + Phenylacetaldehyde + Water → Hydrogen Ion + NADH + Phenylacetic acid LEFT_TO_RIGHT 6.2.1.30 false 6.2.1.30 Adenosine triphosphate + Coenzyme A + Phenylacetic acid → Adenosine monophosphate + Phenylacetyl-CoA + Pyrophosphate LEFT_TO_RIGHT SMILES CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N 7732-18-5 CAS 388299 ChemSpider 61-19-8 CAS SMILES NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 O2 Oxygen 31.98983 1.0 2.0 SMILES [NH4+] HMDB06503 HMDB C10H16N5O13P3 Adenosine triphosphate 506.99576 64-04-0 CAS 1.0 Primary amine oxidase 1.0 7782-44-7 CAS 1.0 P77467 UniProt 962 PubChem-compound SMILES [H]\C(CCC([O-])=O)=C(/[H])C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O 392413 ChemSpider SMILES CC(C)(COP(O)(=O)OP(O)(=O)OCC1CC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O Phenylacetic acid 5893 PubChem-compound HMDB02111 HMDB HMDB01022 HMDB C00080 KEGG Compound SMILES O=O Periplasmic Space Phenylacetic acid degradation protein paaB P77455 UniProt CHEBI:15377 ChEBI CHEBI:15379 ChEBI CHEBI:15378 ChEBI SMILES [H+] Succinyl-CoA Probable enoyl-CoA hydratase paaG CHEBI:15490 ChEBI SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O C29H42N7O17P3S Phenylacetyl-CoA 885.15704 5886 PubChem-compound 90 PubChem-compound HMDB12275 HMDB 1.0 1.-.-.- false 1.-.-.- Hydrogen Ion + NADPH + Oxygen + Phenylacetyl-CoA → 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA + NADP + Water LEFT_TO_RIGHT ReactionCatalysis5857 ACTIVATION C00091 KEGG Compound 1.0 5.3.3.18 false 5.3.3.18 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA → 2-Oxepin-2(3H)-ylideneacetyl-CoA LEFT_TO_RIGHT Reaction5922 false 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde + NADP + Water → 3-Oxo-5,6-dehydrosuberyl-CoA + Hydrogen Ion + NADPH LEFT_TO_RIGHT 2.3.1.174 false 2.3.1.174 3-Oxo-5,6-dehydrosuberyl-CoA + Coenzyme A → 2,3-didehydroadipyl-CoA + Acetyl-CoA LEFT_TO_RIGHT 5.3.3.18 false 5.3.3.18 2,3-didehydroadipyl-CoA + Water → 3-Hydroxyadipyl-CoA LEFT_TO_RIGHT CHEBI:30745 ChEBI 1.1.1.- false 1.1.1.- 3-Hydroxyadipyl-CoA + NAD → 3-Oxoadipyl-CoA + Hydrogen Ion + NADH LEFT_TO_RIGHT Reaction5926 false 3-Oxoadipyl-CoA + Coenzyme A → Acetyl-CoA + Succinyl-CoA LEFT_TO_RIGHT 1.0 SMILES CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(O)CCC(O)=O HMDB01487 HMDB 644102 PubChem-compound 444493 PubChem-compound 6083 PubChem-compound PHENYLETHYLAMINE BioCyc 16741146 PubChem-compound 1.0 6.0 122-78-1 CAS 103-82-2 CAS SMILES NCCC1=CC=CC=C1 Phenylacetyl-CoA 22833512 PubChem-compound ACETYL-COA BioCyc H2O Water 18.010565 H2O2 Hydrogen peroxide 34.005478 1.0 NADH BioCyc 3-METHYLBENZYLSUCCINYL-COA BioCyc NAD BioCyc HMDB01377 HMDB HMDB00045 HMDB 46926194 PubChem-compound Phenylacetaldehyde dehydrogenase 977 PubChem-compound CHEBI:15351 ChEBI 145148 ChemSpider 1.0 85-61-0 CAS P0C7L2 UniProt Primary amine oxidase Phenylacetaldehyde dehydrogenase Phenylacetate- coenzyme A ligase Phenylacetic acid degradation protein paaA Phenylacetic acid degradation protein paaC Phenylacetic acid degradation protein paaB Probable enoyl-CoA hydratase paaG Probable enoyl-CoA hydratase paaF Protein maoC Protein maoC Beta- ketoadipyl- CoA thiolase Probable enoyl-CoA hydratase paaG Probable enoyl-CoA hydratase paaF Probable 3- hydroxybutyryl- CoA dehydrogenase Beta- ketoadipyl- CoA thiolase Phenylacetaldehyde Phenylacetaldehyde Phenylethylamine O 2 H 2 O Ammonium H 2 O 2 NAD H 2 O NADH H + Phenylacetic acid ATP CoA AMP PP i Phenylacetyl- CoA H + NADPH O 2 H 2 O NADP 2-(1,2-Epoxy- 1,2- dihydrophenyl)acetyl- CoA 2-Oxepin- 2(3H)- ylideneacetyl- CoA H 2 O 3-Oxo-5,6- dehydrosuberyl- CoA semialdehyde H 2 O NADP H + NADPH 3-Oxo-5,6- dehydrosuberyl- CoA CoA Acetyl-CoA 2,3- didehydroadipyl- CoA H 2 O 3- Hydroxyadipyl- CoA NAD NADH H + 3-Oxoadipyl-CoA CoA Acetyl-CoA Succinyl-CoA Topaquinone Copper Probable phenylacetic acid degradation NADH oxidoreductase paaE
SMILES [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CC=CCC(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O 46926262 PubChem-compound 7722-84-1 CAS 17215925 ChemSpider SMILES O[C@H](C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C1\CC=CC=CO1 1.0 SMILES O=CC\C([H])=C(\[H])CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@@](O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(O)(O)=O C23H38N7O17P3S Acetyl-CoA 809.1258 SMILES [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC12OC1([H])C=CC=C2)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O 439161 PubChem-compound 937 ChemSpider HMDB00250 HMDB HMDB06236 HMDB 6.0 NADH Protein maoC C05332 KEGG Compound 1.0 439153 PubChem-compound SMILES O SMILES OO C10H14N5O7P Adenosine monophosphate 347.06308 Pyrophosphate 1.0 1.0 CHEBI:16027 ChEBI 34-DIHYDROXYPHENYLACETYL-COA BioCyc NAD ATP BioCyc Phenylacetic acid degradation protein paaB 1001 PubChem-compound H4N Ammonium 18.034374 Phenylacetic acid degradation protein paaA 1.0 6816 PubChem-compound C07086 KEGG Compound 559142 ChemSpider 53377481 PubChem-compound CHEBI:15846 ChEBI 13876539 ChemSpider Transport491 false Phenylacetaldehyde (→) Transport: Escherichia coli, Periplasmic Space to Escherichia coli, Cytosol LEFT_TO_RIGHT 53-59-8 CAS HMDB01206 HMDB 1.0 CHEBI:15380 ChEBI 5742 ChemSpider 1038 PubChem-compound C25H40N7O19P3S Succinyl-CoA 867.1312 CHEBI:16474 ChEBI 952 ChemSpider GO:0005829 GENE ONTOLOGY HMDB59597 HMDB 1.0 Adenosine monophosphate C8H8O2 Phenylacetic acid 136.05243 HMDB00902 HMDB HYDRPHENYLAC-CPD BioCyc CHEBI:16908 ChEBI 5858 ChemSpider 1.0 Acetyl-CoA CHEBI:16240 ChEBI C00582 KEGG Compound NADPH 1010 ChemSpider C8H8O Phenylacetaldehyde 120.05752 SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS Phenylacetaldehyde 1.0 HMDB41827 HMDB NADP PPI BioCyc C21H30N7O17P3 NADPH 745.0911 56927776 PubChem-compound C21H29N7O17P3 NADP 744.08325 Phenylacetic acid degradation protein paaC Phenylacetaldehyde dehydrogenase SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O 1.0 1.0 P76085 UniProt HMDB01423 HMDB NADPH BioCyc Ammonium P76083 UniProt Phenylethylamine metabolism Hydrogen Ion P76081 UniProt HMDB00217 HMDB P76082 UniProt Probable 3-hydroxybutyryl-CoA dehydrogenase C8H11N Phenylethylamine 121.08915 Phenylacetate-coenzyme A ligase Cytosol Probable phenylacetic acid degradation NADH oxidoreductase paaE CPD-6641 BioCyc Probable enoyl-CoA hydratase paaF 218 ChemSpider Adenosine triphosphate 58-68-4 CAS 165620 PubChem-compound SMILES OC(=O)CC1=CC=CC=C1 Oxygen HMDB00209 HMDB 3.3.2.12 false 3.3.2.12 2-Oxepin-2(3H)-ylideneacetyl-CoA + Water → 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde LEFT_TO_RIGHT Beta-ketoadipyl-CoA thiolase HMDB00221 HMDB P76077 UniProt C00007 KEGG Compound 2,3-didehydroadipyl-CoA C00006 KEGG Compound CHEBI:15537 ChEBI CHEBI:18009 ChEBI C00001 KEGG Compound predicted ring 1,2-epoxyphenylacetyl-CoA isomerase (oxepin-CoA forming) 3-Oxoadipyl-CoA CHEBI:18361 ChEBI ring 1,2-phenylacetyl-CoA epoxidase C00005 KEGG Compound C00004 KEGG Compound Protein maoC C00003 KEGG Compound C00002 KEGG Compound phenylacetaldehyde dehydrogenase SMILES NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O copper-containing amine oxidase SMILES NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O SMILES O=CCC1=CC=CC=C1 P76078 UniProt P76079 UniProt PW002027 PathWhiz 53-57-6 CAS C27H37N7O19P3S 2,3-didehydroadipyl-CoA 888.11053 C21H28N7O14P2 NAD 664.11694 1.0 C01342 KEGG Compound CHEBI:28938 ChEBI C00010 KEGG Compound Primary amine oxidase C28H44N7O19P3S 3-Oxoadipyl-CoA 907.16254 Phenylacetic acid degradation protein paaA C00013 KEGG Compound O7P2 Pyrophosphate 173.91193 PHENYLACETATE BioCyc C21H29N7O14P2 NADH 665.12476 NAD(P) BioCyc PaaF-PaaG hydratase-isomerase complex 5957 PubChem-compound GO:0005620 GENE ONTOLOGY CHEBI:63458 ChEBI 56928138 PubChem-compound H Hydrogen Ion 1.007825 3-Hydroxyadipyl-CoA 388307 ChemSpider 56-65-5 CAS 53-84-9 CAS C00020 KEGG Compound C00027 KEGG Compound 13856352 ChemSpider Phenylethylamine SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1 C00024 KEGG Compound Phenylacetic acid degradation protein paaC 1.0 1.0 1.0 C27H44N7O20P3S 3-Hydroxyadipyl-CoA 911.1575 HMDB03125 HMDB 1.0 P80668 UniProt SMILES NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O Probable enoyl-CoA hydratase paaG CHEBI:18397 ChEBI 5682 ChemSpider SMILES NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O CHEBI:1146900 ChEBI Beta-ketoadipyl-CoA thiolase Water Hydrogen peroxide AMP BioCyc ReactionCatalysis5889 ACTIVATION http://identifiers.org/smpdb/SMP02041 SMPDB ReactionCatalysis5888 ACTIVATION HYDROGEN-PEROXIDE BioCyc 2.0 ReactionCatalysis5883 ACTIVATION ReactionCatalysis5882 ACTIVATION ReactionCatalysis5881 ACTIVATION 10181341 ChemSpider ReactionCatalysis5887 ACTIVATION ReactionCatalysis5886 ACTIVATION SMILES [O-]P([O-])(=O)OP([O-])([O-])=O ReactionCatalysis5885 ACTIVATION 14000-31-8 CAS ReactionCatalysis5884 ACTIVATION 2-Oxepin-2(3H)-ylideneacetyl-CoA 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA C00601 KEGG Compound CHEBI:16424 ChEBI 999 PubChem-compound ReactionCatalysis5890 ACTIVATION Phenylacetaldehyde Phenylacetate-coenzyme A ligase CO-A BioCyc Probable 3-hydroxybutyryl-CoA dehydrogenase 998 PubChem-compound Probable enoyl-CoA hydratase paaF Probable phenylacetic acid degradation NADH oxidoreductase paaE P46883 UniProt 5675 ChemSpider 3-Oxo-5,6-dehydrosuberyl-CoA 72-89-9 CAS Phenylacetaldehyde Coenzyme A 1.0 763 ChemSpider C21H36N7O16P3S Coenzyme A 767.11523 1.0 604-98-8 CAS 14798-03-9 CAS HMDB00538 HMDB 784 PubChem-compound C29H44N7O19P3S 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde 919.16254 CHEBI:15422 ChEBI C29H42N7O18P3S 2-Oxepin-2(3H)-ylideneacetyl-CoA 901.152 C29H42N7O18P3S 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA 901.152 6557 ChemSpider C29H44N7O20P3S 3-Oxo-5,6-dehydrosuberyl-CoA 935.1575 1.4.3.21 false 1.4.3.21 Oxygen + Phenylethylamine + Water → Ammonium + Hydrogen peroxide + Phenylacetaldehyde LEFT_TO_RIGHT 7532-39-0 CAS 1.2.1.39 false 1.2.1.39 NAD + Phenylacetaldehyde + Water → Hydrogen Ion + NADH + Phenylacetic acid LEFT_TO_RIGHT 6.2.1.30 false 6.2.1.30 Adenosine triphosphate + Coenzyme A + Phenylacetic acid → Adenosine monophosphate + Phenylacetyl-CoA + Pyrophosphate LEFT_TO_RIGHT SMILES CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N 7732-18-5 CAS 388299 ChemSpider 61-19-8 CAS SMILES NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 O2 Oxygen 31.98983 1.0 2.0 SMILES [NH4+] HMDB06503 HMDB C10H16N5O13P3 Adenosine triphosphate 506.99576 64-04-0 CAS 1.0 Primary amine oxidase 1.0 7782-44-7 CAS 1.0 P77467 UniProt 962 PubChem-compound SMILES [H]\C(CCC([O-])=O)=C(/[H])C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O 392413 ChemSpider SMILES CC(C)(COP(O)(=O)OP(O)(=O)OCC1CC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O Phenylacetic acid 5893 PubChem-compound HMDB02111 HMDB HMDB01022 HMDB C00080 KEGG Compound SMILES O=O Periplasmic Space Phenylacetic acid degradation protein paaB P77455 UniProt CHEBI:15377 ChEBI CHEBI:15379 ChEBI CHEBI:15378 ChEBI SMILES [H+] Succinyl-CoA Probable enoyl-CoA hydratase paaG CHEBI:15490 ChEBI SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O C29H42N7O17P3S Phenylacetyl-CoA 885.15704 5886 PubChem-compound 90 PubChem-compound HMDB12275 HMDB 1.0 1.-.-.- false 1.-.-.- Hydrogen Ion + NADPH + Oxygen + Phenylacetyl-CoA → 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA + NADP + Water LEFT_TO_RIGHT ReactionCatalysis5857 ACTIVATION C00091 KEGG Compound 1.0 5.3.3.18 false 5.3.3.18 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA → 2-Oxepin-2(3H)-ylideneacetyl-CoA LEFT_TO_RIGHT Reaction5922 false 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde + NADP + Water → 3-Oxo-5,6-dehydrosuberyl-CoA + Hydrogen Ion + NADPH LEFT_TO_RIGHT 2.3.1.174 false 2.3.1.174 3-Oxo-5,6-dehydrosuberyl-CoA + Coenzyme A → 2,3-didehydroadipyl-CoA + Acetyl-CoA LEFT_TO_RIGHT 5.3.3.18 false 5.3.3.18 2,3-didehydroadipyl-CoA + Water → 3-Hydroxyadipyl-CoA LEFT_TO_RIGHT CHEBI:30745 ChEBI 1.1.1.- false 1.1.1.- 3-Hydroxyadipyl-CoA + NAD → 3-Oxoadipyl-CoA + Hydrogen Ion + NADH LEFT_TO_RIGHT Reaction5926 false 3-Oxoadipyl-CoA + Coenzyme A → Acetyl-CoA + Succinyl-CoA LEFT_TO_RIGHT 1.0 SMILES CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(O)CCC(O)=O HMDB01487 HMDB 644102 PubChem-compound 444493 PubChem-compound 6083 PubChem-compound PHENYLETHYLAMINE BioCyc 16741146 PubChem-compound 1.0 6.0 122-78-1 CAS 103-82-2 CAS SMILES NCCC1=CC=CC=C1 Phenylacetyl-CoA 22833512 PubChem-compound ACETYL-COA BioCyc H2O Water 18.010565 H2O2 Hydrogen peroxide 34.005478 1.0 NADH BioCyc 3-METHYLBENZYLSUCCINYL-COA BioCyc NAD BioCyc HMDB01377 HMDB HMDB00045 HMDB 46926194 PubChem-compound Phenylacetaldehyde dehydrogenase 977 PubChem-compound CHEBI:15351 ChEBI 145148 ChemSpider 1.0 85-61-0 CAS P0C7L2 UniProt