ChemicalStructure/PW C041558
type: ChemicalStructure
structure format: SMILES

Reference/PubChem-compound 46926262
type: UnificationXref
id: 46926262
db: PubChem-compound

Reference/CAS 7722-84-1
type: UnificationXref
id: 7722-84-1
db: CAS

Reference/ChemSpider 17215925
type: UnificationXref
id: 17215925
db: ChemSpider

ChemicalStructure/PW C041554
type: ChemicalStructure
structure format: SMILES

Compound/PW C041554/Stoichiometry/1.0
type: Stoichiometry
physical entity: 2-Oxepin-2(3H)-ylideneacetyl-CoA
stoichiometric coefficient: 1.0

ChemicalStructure/PW C042643
type: ChemicalStructure
structure format: SMILES

Acetyl-CoA
type: SmallMoleculeReference
xref: Reference/BioCyc ACETYL-COA
xref: Reference/PubChem-compound 444493
xref: Reference/HMDB HMDB0001206
xref: Reference/ChemSpider 392413
xref: Reference/CAS 72-89-9
xref: Reference/ChEBI CHEBI 15351
xref: Reference/KEGG Compound C00024
chemical formula: C23H38N7O17P3S
molecular weight: 809.1258
structure: ChemicalStructure/PW C000940

Unknown
type: Protein
entity reference: Unknown

ChemicalStructure/PW C042644
type: ChemicalStructure
structure format: SMILES

Reference/PubChem-compound 439161
type: UnificationXref
id: 439161
db: PubChem-compound

Reference/ChemSpider 937
type: UnificationXref
id: 937
db: ChemSpider

Protein/29273/Stoichiometry/6.0
type: Stoichiometry
physical entity: Unknown
stoichiometric coefficient: 6.0

NADH
type: SmallMolecule
entity reference: NADH

Reference/KEGG Compound C05332
type: UnificationXref
id: C05332
db: KEGG Compound

Reference/HMDB HMDB0003125
type: UnificationXref
id: HMDB0003125
db: HMDB

Compound/PW C001065/Stoichiometry/1.0
type: Stoichiometry
physical entity: Oxygen
stoichiometric coefficient: 1.0

Reference/PubChem-compound 439153
type: UnificationXref
id: 439153
db: PubChem-compound

ChemicalStructure/PW C001420
type: ChemicalStructure
structure format: SMILES
structure data: O

ChemicalStructure/PW C001783
type: ChemicalStructure
structure format: SMILES
structure data: OO

Adenosine monophosphate
type: SmallMoleculeReference
xref: Reference/CAS 61-19-8
xref: Reference/ChemSpider 5858
xref: Reference/HMDB HMDB0000045
xref: Reference/BioCyc AMP
xref: Reference/ChEBI CHEBI 16027
xref: Reference/PubChem-compound 6083
xref: Reference/KEGG Compound C00020
chemical formula: C10H14N5O7P
molecular weight: 347.06308
structure: ChemicalStructure/PW C000032

Pyrophosphate
type: SmallMolecule
entity reference: Pyrophosphate

Compound/PW C040034/Stoichiometry/1.0
type: Stoichiometry
physical entity: Hydrogen Ion
stoichiometric coefficient: 1.0

Compound/PW C002680 Periplasmic Space/Stoichiometry/1.0
type: Stoichiometry
physical entity: Phenylacetaldehyde
stoichiometric coefficient: 1.0

Reference/ChEBI CHEBI 16027
type: UnificationXref
id: CHEBI:16027
db: ChEBI

Reference/BioCyc 34-DIHYDROXYPHENYLACETYL-COA
type: UnificationXref
id: 34-DIHYDROXYPHENYLACETYL-COA
db: BioCyc

NAD
type: SmallMolecule
entity reference: NAD

Reference/HMDB HMDB0000538
type: UnificationXref
id: HMDB0000538
db: HMDB

Reference/BioCyc ATP
type: UnificationXref
id: ATP
db: BioCyc

Reference/PubChem-compound 1001
type: UnificationXref
id: 1001
db: PubChem-compound

Ammonium
type: SmallMoleculeReference
xref: Reference/HMDB HMDB0041827
xref: Reference/CAS 14798-03-9
xref: Reference/PubChem-compound 16741146
xref: Reference/KEGG Compound C01342
xref: Reference/ChEBI CHEBI 28938
xref: Reference/ChemSpider 218
chemical formula: H4N
molecular weight: 18.034374
structure: ChemicalStructure/PW C022608

Compound/PW C000414/Stoichiometry/1.0
type: Stoichiometry
physical entity: Adenosine triphosphate
stoichiometric coefficient: 1.0

Reference/PubChem-compound 6816
type: UnificationXref
id: 6816
db: PubChem-compound

Reference/KEGG Compound C07086
type: UnificationXref
id: C07086
db: KEGG Compound

Reference/ChemSpider 559142
type: UnificationXref
id: 559142
db: ChemSpider

Reference/PubChem-compound 53377481
type: UnificationXref
id: 53377481
db: PubChem-compound

Reference/ChEBI CHEBI 15846
type: UnificationXref
id: CHEBI:15846
db: ChEBI

Reference/ChemSpider 13876539
type: UnificationXref
id: 13876539
db: ChemSpider

Reference/CAS 53-59-8
type: UnificationXref
id: 53-59-8
db: CAS

Compound/PW C000940/Stoichiometry/1.0
type: Stoichiometry
physical entity: Acetyl-CoA
stoichiometric coefficient: 1.0

Reference/ChEBI CHEBI 15380
type: UnificationXref
id: CHEBI:15380
db: ChEBI

Reference/ChemSpider 5742
type: UnificationXref
id: 5742
db: ChemSpider

Reference/PubChem-compound 1038
type: UnificationXref
id: 1038
db: PubChem-compound

Succinyl-CoA
type: SmallMoleculeReference
xref: Reference/KEGG Compound C00091
xref: Reference/CAS 604-98-8
xref: Reference/ChemSpider 388307
xref: Reference/PubChem-compound 439161
xref: Reference/ChEBI CHEBI 15380
xref: Reference/BioCyc 3-METHYLBENZYLSUCCINYL-COA
xref: Reference/HMDB HMDB0001022
chemical formula: C25H40N7O19P3S
molecular weight: 867.1312
structure: ChemicalStructure/PW C000808

Reference/ChEBI CHEBI 16474
type: UnificationXref
id: CHEBI:16474
db: ChEBI

Reference/ChemSpider 952
type: UnificationXref
id: 952
db: ChemSpider

Reference/GENE ONTOLOGY GO 0005829
type: UnificationXref
id: GO:0005829
db: GENE ONTOLOGY

Compound/PW C042643/Stoichiometry/1.0
type: Stoichiometry
physical entity: 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde
stoichiometric coefficient: 1.0

Adenosine monophosphate
type: SmallMolecule
entity reference: Adenosine monophosphate

Phenylacetic acid
type: SmallMoleculeReference
xref: Reference/BioCyc PHENYLACETATE
xref: Reference/PubChem-compound 999
xref: Reference/ChEBI CHEBI 30745
xref: Reference/KEGG Compound C07086
xref: Reference/HMDB HMDB0000209
xref: Reference/CAS 103-82-2
xref: Reference/ChemSpider 10181341
chemical formula: C8H8O2
molecular weight: 136.05243
structure: ChemicalStructure/PW C000135

Reference/BioCyc HYDRPHENYLAC-CPD
type: UnificationXref
id: HYDRPHENYLAC-CPD
db: BioCyc

Reference/ChEBI CHEBI 16908
type: UnificationXref
id: CHEBI:16908
db: ChEBI

Reference/ChemSpider 5858
type: UnificationXref
id: 5858
db: ChemSpider

Compound/PW C041558/Stoichiometry/1.0
type: Stoichiometry
physical entity: 3-Oxo-5,6-dehydrosuberyl-CoA
stoichiometric coefficient: 1.0

Acetyl-CoA
type: SmallMolecule
entity reference: Acetyl-CoA

Reference/ChEBI CHEBI 16240
type: UnificationXref
id: CHEBI:16240
db: ChEBI

Reference/KEGG Compound C00582
type: UnificationXref
id: C00582
db: KEGG Compound

NADPH
type: SmallMolecule
entity reference: NADPH

Reference/ChemSpider 1010
type: UnificationXref
id: 1010
db: ChemSpider

Reference/TAXONOMY 1123524
type: UnificationXref
id: 1123524
db: TAXONOMY

Phenylacetaldehyde
type: SmallMoleculeReference
xref: Reference/KEGG Compound C00601
xref: Reference/ChEBI CHEBI 16424
xref: Reference/ChemSpider 13876539
xref: Reference/PubChem-compound 998
xref: Reference/HMDB HMDB0006236
xref: Reference/CAS 122-78-1
xref: Reference/BioCyc HYDRPHENYLAC-CPD
chemical formula: C8H8O
molecular weight: 120.05752
structure: ChemicalStructure/PW C002680

ChemicalStructure/PW C001099
type: ChemicalStructure
structure format: SMILES

Phenylacetaldehyde
type: SmallMolecule
entity reference: Phenylacetaldehyde

Compound/PW C002680 Cytosol/Stoichiometry/1.0
type: Stoichiometry
physical entity: Phenylacetaldehyde
stoichiometric coefficient: 1.0

NADP
type: SmallMolecule
entity reference: NADP

Reference/BioCyc PPI
type: UnificationXref
id: PPI
db: BioCyc

NADPH
type: SmallMoleculeReference
xref: Reference/CAS 53-57-6
xref: Reference/HMDB HMDB0000221
xref: Reference/PubChem-compound 22833512
xref: Reference/BioCyc NADPH
xref: Reference/ChemSpider 17215925
xref: Reference/KEGG Compound C00005
xref: Reference/ChEBI CHEBI 16474
chemical formula: C21H30N7O17P3
molecular weight: 745.0911
structure: ChemicalStructure/PW C000146

Reference/PubChem-compound 56927776
type: UnificationXref
id: 56927776
db: PubChem-compound

NADP
type: SmallMoleculeReference
xref: Reference/KEGG Compound C00006
xref: Reference/CAS 53-59-8
xref: Reference/BioCyc NAD(P)
xref: Reference/HMDB HMDB0000217
xref: Reference/ChEBI CHEBI 18009
xref: Reference/PubChem-compound 5886
xref: Reference/ChemSpider 5675
chemical formula: C21H28N7O17P3
molecular weight: 743.07544
structure: ChemicalStructure/PW C000143

ChemicalStructure/PW C000808
type: ChemicalStructure
structure format: SMILES

Compound/PW C000032/Stoichiometry/1.0
type: Stoichiometry
physical entity: Adenosine monophosphate
stoichiometric coefficient: 1.0

Compound/PW C000146/Stoichiometry/1.0
type: Stoichiometry
physical entity: NADPH
stoichiometric coefficient: 1.0

Reference/BioCyc NADPH
type: UnificationXref
id: NADPH
db: BioCyc

Ammonium
type: SmallMolecule
entity reference: Ammonium

Hydrogen Ion
type: SmallMolecule
entity reference: Hydrogen Ion

2.3.1.174
type: BiochemicalReaction
participant stoichiometry: Compound/PW C041558/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001099/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000940/Stoichiometry/1.0
participant stoichiometry: Compound/PW C044505/Stoichiometry/1.0
right: 2,3-didehydroadipyl-CoA
right: Acetyl-CoA
spontaneous: false
EC number: 2.3.1.174
left: Coenzyme A
left: 3-Oxo-5,6-dehydrosuberyl-CoA
name: 3-Oxo-5,6-dehydrosuberyl-CoA + Coenzyme A → 2,3-didehydroadipyl-CoA + Acetyl-CoA
conversion direction: LEFT_TO_RIGHT

Phenylethylamine
type: SmallMoleculeReference
xref: Reference/KEGG Compound C05332
xref: Reference/CAS 64-04-0
xref: Reference/BioCyc PHENYLETHYLAMINE
xref: Reference/ChemSpider 13856352
xref: Reference/HMDB HMDB0012275
xref: Reference/ChEBI CHEBI 18397
xref: Reference/PubChem-compound 1001
chemical formula: C8H11N
molecular weight: 121.08915
structure: ChemicalStructure/PW C007816

5.3.3.18
type: BiochemicalReaction
participant stoichiometry: Compound/PW C001420/Stoichiometry/1.0
participant stoichiometry: Compound/PW C041253/Stoichiometry/1.0
participant stoichiometry: Compound/PW C044505/Stoichiometry/1.0
right: 3-Hydroxyadipyl-CoA
spontaneous: false
EC number: 5.3.3.18
left: 2,3-didehydroadipyl-CoA
left: Water
name: 2,3-didehydroadipyl-CoA + Water → 3-Hydroxyadipyl-CoA
conversion direction: LEFT_TO_RIGHT

Cytosol
type: CellularLocationVocabulary
xref: Reference/GENE ONTOLOGY GO 0005829

Reference/BioCyc CPD-6641
type: UnificationXref
id: CPD-6641
db: BioCyc

Reference/HMDB HMDB0000209
type: UnificationXref
id: HMDB0000209
db: HMDB

copper-containing amine oxidase
type: Complex
component stoichiometry: Protein/29273/Stoichiometry/2.0
component: Unknown

Reference/ChemSpider 218
type: UnificationXref
id: 218
db: ChemSpider

phenylacetaldehyde dehydrogenase
type: Complex
component stoichiometry: Protein/29273/Stoichiometry/2.0
component: Unknown

Adenosine triphosphate
type: SmallMolecule
entity reference: Adenosine triphosphate

Reference/CAS 58-68-4
type: UnificationXref
id: 58-68-4
db: CAS

Reference/PubChem-compound 165620
type: UnificationXref
id: 165620
db: PubChem-compound

Reference/HMDB HMDB0001423
type: UnificationXref
id: HMDB0001423
db: HMDB

ChemicalStructure/PW C000135
type: ChemicalStructure
structure format: SMILES
structure data: OC(=O)CC1=CC=CC=C1

Reference/HMDB HMDB0000217
type: UnificationXref
id: HMDB0000217
db: HMDB

Oxygen
type: SmallMolecule
entity reference: Oxygen

Reference/KEGG Compound C00007
type: UnificationXref
id: C00007
db: KEGG Compound

2,3-didehydroadipyl-CoA
type: SmallMolecule
entity reference: 2,3-didehydroadipyl-CoA

Reference/KEGG Compound C00006
type: UnificationXref
id: C00006
db: KEGG Compound

3.3.2.12
type: BiochemicalReaction
participant stoichiometry: Compound/PW C001420/Stoichiometry/1.0
participant stoichiometry: Compound/PW C042643/Stoichiometry/1.0
participant stoichiometry: Compound/PW C041554/Stoichiometry/1.0
right: 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde
spontaneous: false
EC number: 3.3.2.12
left: 2-Oxepin-2(3H)-ylideneacetyl-CoA
left: Water
name: 2-Oxepin-2(3H)-ylideneacetyl-CoA + Water → 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde
conversion direction: LEFT_TO_RIGHT

Reference/ChEBI CHEBI 15537
type: UnificationXref
id: CHEBI:15537
db: ChEBI

Reference/ChEBI CHEBI 18009
type: UnificationXref
id: CHEBI:18009
db: ChEBI

Reference/KEGG Compound C00001
type: UnificationXref
id: C00001
db: KEGG Compound

3-Oxoadipyl-CoA
type: SmallMolecule
entity reference: 3-Oxoadipyl-CoA

Reference/ChEBI CHEBI 18361
type: UnificationXref
id: CHEBI:18361
db: ChEBI

1.-.-.-
type: BiochemicalReaction
participant stoichiometry: Compound/PW C000146/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001420/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001065/Stoichiometry/1.0
participant stoichiometry: Compound/PW C002778/Stoichiometry/1.0
participant stoichiometry: Compound/PW C042644/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000143/Stoichiometry/1.0
participant stoichiometry: Compound/PW C040034/Stoichiometry/1.0
right: 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA
right: Water
right: NADP
spontaneous: false
EC number: 1.-.-.-
left: Hydrogen Ion
left: Oxygen
left: NADPH
left: Phenylacetyl-CoA
name: Hydrogen Ion + NADPH + Oxygen + Phenylacetyl-CoA → 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA + NADP + Water
conversion direction: LEFT_TO_RIGHT

Reference/KEGG Compound C00005
type: UnificationXref
id: C00005
db: KEGG Compound

Reference/KEGG Compound C00004
type: UnificationXref
id: C00004
db: KEGG Compound

Reference/KEGG Compound C00003
type: UnificationXref
id: C00003
db: KEGG Compound

Reference/KEGG Compound C00002
type: UnificationXref
id: C00002
db: KEGG Compound

5.3.3.18
type: BiochemicalReaction
participant stoichiometry: Compound/PW C041554/Stoichiometry/1.0
participant stoichiometry: Compound/PW C042644/Stoichiometry/1.0
right: 2-Oxepin-2(3H)-ylideneacetyl-CoA
spontaneous: false
EC number: 5.3.3.18
left: 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA
name: 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA → 2-Oxepin-2(3H)-ylideneacetyl-CoA
conversion direction: LEFT_TO_RIGHT

ChemicalStructure/PW C000143
type: ChemicalStructure
structure format: SMILES

Reference/HMDB HMDB0000221
type: UnificationXref
id: HMDB0000221
db: HMDB

Reaction1246081
type: BiochemicalReaction
participant stoichiometry: Compound/PW C041558/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000146/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001420/Stoichiometry/1.0
participant stoichiometry: Compound/PW C042643/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000143/Stoichiometry/1.0
participant stoichiometry: Compound/PW C040034/Stoichiometry/1.0
right: Hydrogen Ion
right: NADPH
right: 3-Oxo-5,6-dehydrosuberyl-CoA
spontaneous: false
left: 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde
left: Water
left: NADP
name: 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde + NADP + Water → 3-Oxo-5,6-dehydrosuberyl-CoA + Hydrogen Ion + NADPH
conversion direction: LEFT_TO_RIGHT

ChemicalStructure/PW C000146
type: ChemicalStructure
structure format: SMILES

ChemicalStructure/PW C002680
type: ChemicalStructure
structure format: SMILES
structure data: O=CCC1=CC=CC=C1

Reference/CAS 53-57-6
type: UnificationXref
id: 53-57-6
db: CAS

2,3-didehydroadipyl-CoA
type: SmallMoleculeReference
xref: Reference/PubChem-compound 46926262
chemical formula: C27H37N7O19P3S
molecular weight: 888.11053
structure: ChemicalStructure/PW C044505

NAD
type: SmallMoleculeReference
xref: Reference/ChEBI CHEBI 15846
xref: Reference/HMDB HMDB0000902
xref: Reference/CAS 53-84-9
xref: Reference/KEGG Compound C00003
xref: Reference/PubChem-compound 5893
xref: Reference/BioCyc NAD
xref: Reference/ChemSpider 5682
chemical formula: C21H27N7O14P2
molecular weight: 663.10913
structure: ChemicalStructure/PW C000721

Compound/PW C001783/Stoichiometry/1.0
type: Stoichiometry
physical entity: Hydrogen peroxide
stoichiometric coefficient: 1.0

predicted ring 1,2-epoxyphenylacetyl-CoA isomerase (oxepin-CoA forming)
type: Complex
component stoichiometry: Protein/29273/Stoichiometry/6.0
component: Unknown

Reference/KEGG Compound C01342
type: UnificationXref
id: C01342
db: KEGG Compound

Reference/ChEBI CHEBI 28938
type: UnificationXref
id: CHEBI:28938
db: ChEBI

6.2.1.30
type: BiochemicalReaction
participant stoichiometry: Compound/PW C000032/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000414/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000170/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000135/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001099/Stoichiometry/1.0
participant stoichiometry: Compound/PW C002778/Stoichiometry/1.0
right: Adenosine monophosphate
right: Pyrophosphate
right: Phenylacetyl-CoA
spontaneous: false
EC number: 6.2.1.30
left: Coenzyme A
left: Phenylacetic acid
left: Adenosine triphosphate
name: Adenosine triphosphate + Coenzyme A + Phenylacetic acid → Adenosine monophosphate + Phenylacetyl-CoA + Pyrophosphate
conversion direction: LEFT_TO_RIGHT

Reference/KEGG Compound C00010
type: UnificationXref
id: C00010
db: KEGG Compound

Reference/HMDB HMDB0000902
type: UnificationXref
id: HMDB0000902
db: HMDB

3-Oxoadipyl-CoA
type: SmallMoleculeReference
xref: Reference/ChEBI CHEBI 15490
chemical formula: C28H44N7O19P3S
molecular weight: 907.16254
structure: ChemicalStructure/PW C040826

1.2.1.39
type: BiochemicalReaction
participant stoichiometry: Compound/PW C001420/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000721/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000135/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001144/Stoichiometry/1.0
participant stoichiometry: Compound/PW C040034/Stoichiometry/1.0
participant stoichiometry: Compound/PW C002680/Stoichiometry/1.0
right: NADH
right: Hydrogen Ion
right: Phenylacetic acid
spontaneous: false
EC number: 1.2.1.39
left: Water
left: Phenylacetaldehyde
left: NAD
name: NAD + Phenylacetaldehyde + Water → Hydrogen Ion + NADH + Phenylacetic acid
conversion direction: LEFT_TO_RIGHT

Reference/KEGG Compound C00013
type: UnificationXref
id: C00013
db: KEGG Compound

Pyrophosphate
type: SmallMoleculeReference
xref: Reference/PubChem-compound 644102
xref: Reference/BioCyc PPI
xref: Reference/ChemSpider 559142
xref: Reference/ChEBI CHEBI 18361
xref: Reference/HMDB HMDB0000250
xref: Reference/CAS 14000-31-8
xref: Reference/KEGG Compound C00013
chemical formula: H4O7P2
molecular weight: 177.94322
structure: ChemicalStructure/PW C000170

Reference/BioCyc PHENYLACETATE
type: UnificationXref
id: PHENYLACETATE
db: BioCyc

NADH
type: SmallMoleculeReference
xref: Reference/HMDB HMDB0001487
xref: Reference/CAS 58-68-4
xref: Reference/PubChem-compound 439153
xref: Reference/BioCyc NADH
xref: Reference/ChemSpider 388299
xref: Reference/KEGG Compound C00004
xref: Reference/ChEBI CHEBI 16908
chemical formula: C21H29N7O14P2
molecular weight: 665.12476
structure: ChemicalStructure/PW C001144

Reference/BioCyc NAD(P)
type: UnificationXref
id: NAD(P)
db: BioCyc

Reference/PubChem-compound 5957
type: UnificationXref
id: 5957
db: PubChem-compound

Reference/HMDB HMDB0001206
type: UnificationXref
id: HMDB0001206
db: HMDB

Reference/ChEBI CHEBI 63458
type: UnificationXref
id: CHEBI:63458
db: ChEBI

Reference/GENE ONTOLOGY GO 0005620
type: UnificationXref
id: GO:0005620
db: GENE ONTOLOGY

Unknown
type: ProteinReference

Reference/PubChem-compound 56928138
type: UnificationXref
id: 56928138
db: PubChem-compound

Hydrogen Ion
type: SmallMoleculeReference
xref: Reference/KEGG Compound C00080
xref: Reference/ChEBI CHEBI 15378
xref: Reference/HMDB HMDB0059597
xref: Reference/PubChem-compound 1038
xref: Reference/ChemSpider 1010
chemical formula: H
molecular weight: 1.007825
structure: ChemicalStructure/PW C040034

3-Hydroxyadipyl-CoA
type: SmallMolecule
entity reference: 3-Hydroxyadipyl-CoA

Reference/ChemSpider 388307
type: UnificationXref
id: 388307
db: ChemSpider

1.4.3.21
type: BiochemicalReaction
participant stoichiometry: Compound/PW C007816/Stoichiometry/1.0
participant stoichiometry: Compound/PW C022608/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001420/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001065/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001783/Stoichiometry/1.0
participant stoichiometry: Compound/PW C002680/Stoichiometry/1.0
right: Hydrogen peroxide
right: Ammonium
right: Phenylacetaldehyde
spontaneous: false
EC number: 1.4.3.21
left: Water
left: Oxygen
left: Phenylethylamine
name: Oxygen + Phenylethylamine + Water → Ammonium + Hydrogen peroxide + Phenylacetaldehyde
conversion direction: LEFT_TO_RIGHT

PaaF-PaaG hydratase-isomerase complex
type: Complex
component stoichiometry: Protein/29273/Stoichiometry/6.0
component: Unknown

Reference/CAS 56-65-5
type: UnificationXref
id: 56-65-5
db: CAS

Reference/CAS 53-84-9
type: UnificationXref
id: 53-84-9
db: CAS

Reference/KEGG Compound C00020
type: UnificationXref
id: C00020
db: KEGG Compound

Reference/KEGG Compound C00027
type: UnificationXref
id: C00027
db: KEGG Compound

Reference/ChemSpider 13856352
type: UnificationXref
id: 13856352
db: ChemSpider

Phenylethylamine
type: SmallMolecule
entity reference: Phenylethylamine

ChemicalStructure/PW C002778
type: ChemicalStructure
structure format: SMILES

Reference/KEGG Compound C00024
type: UnificationXref
id: C00024
db: KEGG Compound

Reference/PathWhiz PW686018
type: UnificationXref
id: PW686018
db: PathWhiz

Pseudomonas monteilii QM
type: BioSource
xref: Reference/TAXONOMY 1123524

Compound/PW C002778/Stoichiometry/1.0
type: Stoichiometry
physical entity: Phenylacetyl-CoA
stoichiometric coefficient: 1.0

Compound/PW C042644/Stoichiometry/1.0
type: Stoichiometry
physical entity: 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA
stoichiometric coefficient: 1.0

Compound/PW C000143/Stoichiometry/1.0
type: Stoichiometry
physical entity: NADP
stoichiometric coefficient: 1.0

3-Hydroxyadipyl-CoA
type: SmallMoleculeReference
xref: Reference/PubChem-compound 90
chemical formula: C27H44N7O20P3S
molecular weight: 911.1575
structure: ChemicalStructure/PW C041253

Compound/PW C000721/Stoichiometry/1.0
type: Stoichiometry
physical entity: NAD
stoichiometric coefficient: 1.0

ChemicalStructure/PW C000721
type: ChemicalStructure
structure format: SMILES

Reference/ChEBI CHEBI 18397
type: UnificationXref
id: CHEBI:18397
db: ChEBI

Reference/ChemSpider 5682
type: UnificationXref
id: 5682
db: ChemSpider

ChemicalStructure/PW C001144
type: ChemicalStructure
structure format: SMILES

Reference/ChEBI CHEBI 1146900
type: UnificationXref
id: CHEBI:1146900
db: ChEBI

Water
type: SmallMolecule
entity reference: Water

Hydrogen peroxide
type: SmallMolecule
entity reference: Hydrogen peroxide

Reference/BioCyc AMP
type: UnificationXref
id: AMP
db: BioCyc

Protein/29273/Stoichiometry/2.0
type: Stoichiometry
physical entity: Unknown
stoichiometric coefficient: 2.0

Reference/BioCyc HYDROGEN-PEROXIDE
type: UnificationXref
id: HYDROGEN-PEROXIDE
db: BioCyc

Reference/HMDB HMDB0006236
type: UnificationXref
id: HMDB0006236
db: HMDB

Reference/ChemSpider 10181341
type: UnificationXref
id: 10181341
db: ChemSpider

Reference/HMDB HMDB0000250
type: UnificationXref
id: HMDB0000250
db: HMDB

ChemicalStructure/PW C000170
type: ChemicalStructure
structure format: SMILES
structure data: OP(O)(=O)OP(O)(O)=O

Reference/CAS 14000-31-8
type: UnificationXref
id: 14000-31-8
db: CAS

2-Oxepin-2(3H)-ylideneacetyl-CoA
type: SmallMolecule
entity reference: 2-Oxepin-2(3H)-ylideneacetyl-CoA

3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde
type: SmallMolecule
entity reference: 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde

2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA
type: SmallMolecule
entity reference: 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA

Reference/KEGG Compound C00601
type: UnificationXref
id: C00601
db: KEGG Compound

Reference/ChEBI CHEBI 16424
type: UnificationXref
id: CHEBI:16424
db: ChEBI

Reference/PubChem-compound 999
type: UnificationXref
id: 999
db: PubChem-compound

Phenylacetaldehyde
type: SmallMolecule
cellular location: Periplasmic Space
entity reference: Phenylacetaldehyde

Reference/BioCyc CO-A
type: UnificationXref
id: CO-A
db: BioCyc

Reference/PubChem-compound 998
type: UnificationXref
id: 998
db: PubChem-compound

Reference/ChemSpider 5675
type: UnificationXref
id: 5675
db: ChemSpider

3-Oxo-5,6-dehydrosuberyl-CoA
type: SmallMolecule
entity reference: 3-Oxo-5,6-dehydrosuberyl-CoA

Reference/CAS 72-89-9
type: UnificationXref
id: 72-89-9
db: CAS

Phenylacetaldehyde
type: SmallMolecule
cellular location: Cytosol
entity reference: Phenylacetaldehyde

Coenzyme A
type: SmallMolecule
entity reference: Coenzyme A

Compound/PW C000808/Stoichiometry/1.0
type: Stoichiometry
physical entity: Succinyl-CoA
stoichiometric coefficient: 1.0

Reference/ChemSpider 763
type: UnificationXref
id: 763
db: ChemSpider

Coenzyme A
type: SmallMoleculeReference
xref: Reference/ChEBI CHEBI 1146900
xref: Reference/HMDB HMDB0001423
xref: Reference/PubChem-compound 6816
xref: Reference/BioCyc CO-A
xref: Reference/ChemSpider 6557
xref: Reference/CAS 85-61-0
xref: Reference/KEGG Compound C00010
chemical formula: C21H36N7O16P3S
molecular weight: 767.11523
structure: ChemicalStructure/PW C001099

Compound/PW C000170/Stoichiometry/1.0
type: Stoichiometry
physical entity: Pyrophosphate
stoichiometric coefficient: 1.0

Reference/CAS 604-98-8
type: UnificationXref
id: 604-98-8
db: CAS

Reference/CAS 14798-03-9
type: UnificationXref
id: 14798-03-9
db: CAS

Reference/PubChem-compound 784
type: UnificationXref
id: 784
db: PubChem-compound

3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde
type: SmallMoleculeReference
xref: Reference/PubChem-compound 56928138
chemical formula: C29H44N7O19P3S
molecular weight: 919.16254
structure: ChemicalStructure/PW C042643

Reference/ChEBI CHEBI 15422
type: UnificationXref
id: CHEBI:15422
db: ChEBI

2-Oxepin-2(3H)-ylideneacetyl-CoA
type: SmallMoleculeReference
xref: Reference/PubChem-compound 53377481
chemical formula: C29H42N7O18P3S
molecular weight: 901.152
structure: ChemicalStructure/PW C041554

2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA
type: SmallMoleculeReference
xref: Reference/PubChem-compound 46926194
xref: Reference/ChEBI CHEBI 63458
chemical formula: C29H42N7O18P3S
molecular weight: 901.152
structure: ChemicalStructure/PW C042644

Reference/ChemSpider 6557
type: UnificationXref
id: 6557
db: ChemSpider

3-Oxo-5,6-dehydrosuberyl-CoA
type: SmallMoleculeReference
xref: Reference/PubChem-compound 56927776
chemical formula: C29H44N7O20P3S
molecular weight: 935.1575
structure: ChemicalStructure/PW C041558

Reference/CAS 7532-39-0
type: UnificationXref
id: 7532-39-0
db: CAS

ChemicalStructure/PW C000940
type: ChemicalStructure
structure format: SMILES

Reference/CAS 7732-18-5
type: UnificationXref
id: 7732-18-5
db: CAS

Reference/ChemSpider 388299
type: UnificationXref
id: 388299
db: ChemSpider

Reference/HMDB HMDB0001487
type: UnificationXref
id: HMDB0001487
db: HMDB

Reference/CAS 61-19-8
type: UnificationXref
id: 61-19-8
db: CAS

ChemicalStructure/PW C000032
type: ChemicalStructure
structure format: SMILES

Oxygen
type: SmallMoleculeReference
xref: Reference/HMDB HMDB0001377
xref: Reference/ChemSpider 952
xref: Reference/KEGG Compound C00007
xref: Reference/ChEBI CHEBI 15379
xref: Reference/PubChem-compound 977
xref: Reference/BioCyc CPD-6641
xref: Reference/CAS 7782-44-7
chemical formula: O2
molecular weight: 31.98983
structure: ChemicalStructure/PW C001065

Compound/PW C044505/Stoichiometry/1.0
type: Stoichiometry
physical entity: 2,3-didehydroadipyl-CoA
stoichiometric coefficient: 1.0

ChemicalStructure/PW C022608
type: ChemicalStructure
structure format: SMILES
structure data: [NH4+]

Adenosine triphosphate
type: SmallMoleculeReference
xref: Reference/ChEBI CHEBI 15422
xref: Reference/PubChem-compound 5957
xref: Reference/HMDB HMDB0000538
xref: Reference/CAS 56-65-5
xref: Reference/ChemSpider 5742
xref: Reference/BioCyc ATP
xref: Reference/KEGG Compound C00002
chemical formula: C10H16N5O13P3
molecular weight: 506.99576
structure: ChemicalStructure/PW C000414

Reference/CAS 64-04-0
type: UnificationXref
id: 64-04-0
db: CAS

Compound/PW C001099/Stoichiometry/1.0
type: Stoichiometry
physical entity: Coenzyme A
stoichiometric coefficient: 1.0

Compound/PW C001144/Stoichiometry/1.0
type: Stoichiometry
physical entity: NADH
stoichiometric coefficient: 1.0

1.1.1.-
type: BiochemicalReaction
participant stoichiometry: Compound/PW C000721/Stoichiometry/1.0
participant stoichiometry: Compound/PW C041253/Stoichiometry/1.0
participant stoichiometry: Compound/PW C040826/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001144/Stoichiometry/1.0
participant stoichiometry: Compound/PW C040034/Stoichiometry/1.0
right: NADH
right: Hydrogen Ion
right: 3-Oxoadipyl-CoA
spontaneous: false
EC number: 1.1.1.-
left: 3-Hydroxyadipyl-CoA
left: NAD
name: 3-Hydroxyadipyl-CoA + NAD → 3-Oxoadipyl-CoA + Hydrogen Ion + NADH
conversion direction: LEFT_TO_RIGHT

Reference/CAS 7782-44-7
type: UnificationXref
id: 7782-44-7
db: CAS

Compound/PW C002680/Stoichiometry/1.0
type: Stoichiometry
physical entity: Phenylacetaldehyde
stoichiometric coefficient: 1.0

Reaction1246096
type: BiochemicalReaction
participant stoichiometry: Compound/PW C000808/Stoichiometry/1.0
participant stoichiometry: Compound/PW C001099/Stoichiometry/1.0
participant stoichiometry: Compound/PW C000940/Stoichiometry/1.0
participant stoichiometry: Compound/PW C040826/Stoichiometry/1.0
right: Succinyl-CoA
right: Acetyl-CoA
spontaneous: false
left: Coenzyme A
left: 3-Oxoadipyl-CoA
name: 3-Oxoadipyl-CoA + Coenzyme A → Acetyl-CoA + Succinyl-CoA
conversion direction: LEFT_TO_RIGHT

Reference/HMDB HMDB0001377
type: UnificationXref
id: HMDB0001377
db: HMDB

Reference/HMDB HMDB0000045
type: UnificationXref
id: HMDB0000045
db: HMDB

Reference/PubChem-compound 962
type: UnificationXref
id: 962
db: PubChem-compound

ChemicalStructure/PW C044505
type: ChemicalStructure
structure format: SMILES

Reference/ChemSpider 392413
type: UnificationXref
id: 392413
db: ChemSpider

Reference/SMPDB SMP0645673
type: UnificationXref
id: SMP0645673
db: SMPDB

ReactionCatalysis1276637
type: Catalysis
controller: phenylacetaldehyde dehydrogenase
controlled: 1.2.1.39
control type: ACTIVATION

ChemicalStructure/PW C040826
type: ChemicalStructure
structure format: SMILES

Phenylacetic acid
type: SmallMolecule
entity reference: Phenylacetic acid

ReactionCatalysis1276633
type: Catalysis
controller: copper-containing amine oxidase
controlled: 1.4.3.21
control type: ACTIVATION

Reference/HMDB HMDB0012275
type: UnificationXref
id: HMDB0012275
db: HMDB

Reference/PubChem-compound 5893
type: UnificationXref
id: 5893
db: PubChem-compound

ReactionCatalysis1276640
type: Catalysis
controller: Unknown
controlled: 6.2.1.30
control type: ACTIVATION

Reference/KEGG Compound C00080
type: UnificationXref
id: C00080
db: KEGG Compound

ChemicalStructure/PW C001065
type: ChemicalStructure
structure format: SMILES
structure data: O=O

Periplasmic Space
type: CellularLocationVocabulary
xref: Reference/GENE ONTOLOGY GO 0005620

Reference/HMDB HMDB0002111
type: UnificationXref
id: HMDB0002111
db: HMDB

Reference/HMDB HMDB0001022
type: UnificationXref
id: HMDB0001022
db: HMDB

Reference/ChEBI CHEBI 15377
type: UnificationXref
id: CHEBI:15377
db: ChEBI

Reference/ChEBI CHEBI 15379
type: UnificationXref
id: CHEBI:15379
db: ChEBI

Reference/ChEBI CHEBI 15378
type: UnificationXref
id: CHEBI:15378
db: ChEBI

ChemicalStructure/PW C040034
type: ChemicalStructure
structure format: SMILES
structure data: [H+]

Succinyl-CoA
type: SmallMolecule
entity reference: Succinyl-CoA

Reference/ChEBI CHEBI 15490
type: UnificationXref
id: CHEBI:15490
db: ChEBI

ChemicalStructure/PW C000414
type: ChemicalStructure
structure format: SMILES

Phenylacetyl-CoA
type: SmallMoleculeReference
xref: Reference/PubChem-compound 165620
xref: Reference/HMDB HMDB0006503
xref: Reference/BioCyc 34-DIHYDROXYPHENYLACETYL-COA
xref: Reference/ChEBI CHEBI 15537
xref: Reference/CAS 7532-39-0
xref: Reference/KEGG Compound C00582
xref: Reference/ChemSpider 145148
chemical formula: C29H42N7O17P3S
molecular weight: 885.15704
structure: ChemicalStructure/PW C002778

Reference/PubChem-compound 5886
type: UnificationXref
id: 5886
db: PubChem-compound

ReactionCatalysis1276649
type: Catalysis
controller: predicted ring 1,2-epoxyphenylacetyl-CoA isomerase (oxepin-CoA forming)
controlled: 5.3.3.18
control type: ACTIVATION

ReactionCatalysis1276645
type: Catalysis
controller: Unknown
controlled: 1.-.-.-
control type: ACTIVATION

Reference/PubChem-compound 90
type: UnificationXref
id: 90
db: PubChem-compound

Compound/PW C022608/Stoichiometry/1.0
type: Stoichiometry
physical entity: Ammonium
stoichiometric coefficient: 1.0

Reference/KEGG Compound C00091
type: UnificationXref
id: C00091
db: KEGG Compound

Compound/PW C001420/Stoichiometry/1.0
type: Stoichiometry
physical entity: Water
stoichiometric coefficient: 1.0

Reference/ChEBI CHEBI 30745
type: UnificationXref
id: CHEBI:30745
db: ChEBI

Compound/PW C040826/Stoichiometry/1.0
type: Stoichiometry
physical entity: 3-Oxoadipyl-CoA
stoichiometric coefficient: 1.0

ChemicalStructure/PW C041253
type: ChemicalStructure
structure format: SMILES

Reference/PubChem-compound 644102
type: UnificationXref
id: 644102
db: PubChem-compound

Reference/PubChem-compound 444493
type: UnificationXref
id: 444493
db: PubChem-compound

Reference/PubChem-compound 6083
type: UnificationXref
id: 6083
db: PubChem-compound

Transport75544
type: Transport
participant stoichiometry: Compound/PW C002680 Cytosol/Stoichiometry/1.0
participant stoichiometry: Compound/PW C002680 Periplasmic Space/Stoichiometry/1.0
right: Phenylacetaldehyde
spontaneous: false
left: Phenylacetaldehyde
name: Phenylacetaldehyde (→) Transport: Pseudomonas monteilii QM, Periplasmic Space to Pseudomonas monteilii QM, Cytosol
conversion direction: LEFT_TO_RIGHT

Reference/BioCyc PHENYLETHYLAMINE
type: UnificationXref
id: PHENYLETHYLAMINE
db: BioCyc

Reference/PubChem-compound 16741146
type: UnificationXref
id: 16741146
db: PubChem-compound

Compound/PW C041253/Stoichiometry/1.0
type: Stoichiometry
physical entity: 3-Hydroxyadipyl-CoA
stoichiometric coefficient: 1.0

Reference/CAS 122-78-1
type: UnificationXref
id: 122-78-1
db: CAS

Reference/CAS 103-82-2
type: UnificationXref
id: 103-82-2
db: CAS

ReactionCatalysis1276654
type: Catalysis
controller: Unknown
controlled: 3.3.2.12
control type: ACTIVATION

Phenylethylamine Metabolism
type: Pathway
pathway order: PathwayTransport/6918242
pathway order: PathwayEnzymeReaction/6918217
pathway order: PathwayEnzymeReaction/6918229
pathway order: PathwayEnzymeReaction/6918214
pathway order: PathwayEnzymeReaction/6918204
pathway order: PathwayEnzymeReaction/6918226
pathway order: PathwayEnzymeReaction/6918237
pathway order: PathwayEnzymeReaction/6918238
pathway order: PathwayEnzymeReaction/6918210
pathway order: PathwayEnzymeReaction/6918222
pathway order: PathwayEnzymeReaction/6918201
pathway order: PathwayEnzymeReaction/6918234
pathway component: 3.3.2.12
pathway component: 1.4.3.21
pathway component: Transport75544
pathway component: ReactionCatalysis1276637
pathway component: 2.3.1.174
pathway component: 6.2.1.30
pathway component: 5.3.3.18
pathway component: ReactionCatalysis1276649
pathway component: ReactionCatalysis1276633
pathway component: 1.-.-.-
pathway component: 1.1.1.-
pathway component: ReactionCatalysis1276666
pathway component: ReactionCatalysis1276654
pathway component: 1.2.1.39
pathway component: ReactionCatalysis1276645
pathway component: ReactionCatalysis1276656
pathway component: Reaction1246096
pathway component: ReactionCatalysis1276640
pathway component: ReactionCatalysis1276662
pathway component: Reaction1246081
pathway component: ReactionCatalysis1276663
pathway component: ReactionCatalysis1276671
xref: Reference/PathWhiz PW686018
xref: Reference/SMPDB SMP0645673
organism: Pseudomonas monteilii QM

ChemicalStructure/PW C007816
type: ChemicalStructure
structure format: SMILES
structure data: NCCC1=CC=CC=C1

Phenylacetyl-CoA
type: SmallMolecule
entity reference: Phenylacetyl-CoA

ReactionCatalysis1276656
type: Catalysis
controller: Unknown
controlled: Reaction1246081
control type: ACTIVATION

ReactionCatalysis1276662
type: Catalysis
controller: Unknown
controlled: 2.3.1.174
control type: ACTIVATION

Reference/PubChem-compound 22833512
type: UnificationXref
id: 22833512
db: PubChem-compound

Reference/BioCyc ACETYL-COA
type: UnificationXref
id: ACETYL-COA
db: BioCyc

ReactionCatalysis1276663
type: Catalysis
controller: PaaF-PaaG hydratase-isomerase complex
controlled: 5.3.3.18
control type: ACTIVATION

Water
type: SmallMoleculeReference
xref: Reference/PubChem-compound 962
xref: Reference/ChEBI CHEBI 15377
xref: Reference/KEGG Compound C00001
xref: Reference/ChemSpider 937
xref: Reference/HMDB HMDB0002111
xref: Reference/CAS 7732-18-5
chemical formula: H2O
molecular weight: 18.010565
structure: ChemicalStructure/PW C001420

Hydrogen peroxide
type: SmallMoleculeReference
xref: Reference/HMDB HMDB0003125
xref: Reference/PubChem-compound 784
xref: Reference/ChemSpider 763
xref: Reference/CAS 7722-84-1
xref: Reference/BioCyc HYDROGEN-PEROXIDE
xref: Reference/ChEBI CHEBI 16240
xref: Reference/KEGG Compound C00027
chemical formula: H2O2
molecular weight: 34.005478
structure: ChemicalStructure/PW C001783

Compound/PW C000135/Stoichiometry/1.0
type: Stoichiometry
physical entity: Phenylacetic acid
stoichiometric coefficient: 1.0

Reference/BioCyc NADH
type: UnificationXref
id: NADH
db: BioCyc

Reference/BioCyc 3-METHYLBENZYLSUCCINYL-COA
type: UnificationXref
id: 3-METHYLBENZYLSUCCINYL-COA
db: BioCyc

Reference/BioCyc NAD
type: UnificationXref
id: NAD
db: BioCyc

Reference/PubChem-compound 46926194
type: UnificationXref
id: 46926194
db: PubChem-compound

Reference/PubChem-compound 977
type: UnificationXref
id: 977
db: PubChem-compound

Reference/HMDB HMDB0041827
type: UnificationXref
id: HMDB0041827
db: HMDB

Reference/HMDB HMDB0059597
type: UnificationXref
id: HMDB0059597
db: HMDB

Reference/ChEBI CHEBI 15351
type: UnificationXref
id: CHEBI:15351
db: ChEBI

ReactionCatalysis1276666
type: Catalysis
controller: Unknown
controlled: 1.1.1.-
control type: ACTIVATION

Reference/ChemSpider 145148
type: UnificationXref
id: 145148
db: ChemSpider

Compound/PW C007816/Stoichiometry/1.0
type: Stoichiometry
physical entity: Phenylethylamine
stoichiometric coefficient: 1.0

Reference/HMDB HMDB0006503
type: UnificationXref
id: HMDB0006503
db: HMDB

ReactionCatalysis1276671
type: Catalysis
controller: Unknown
controlled: Reaction1246096
control type: ACTIVATION

Reference/CAS 85-61-0
type: UnificationXref
id: 85-61-0
db: CAS