Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:32 UTC

HMDB ID

HMDB0001241

Secondary Accession Numbers

HMDB0002018
HMDB01241
HMDB02018

Metabolite Identification

Common Name

2-Aminomuconic acid

Description

2-Aminomuconic acid, also known as O-aminomuconate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2-Aminomuconic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 2-Aminomuconic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2Z,4E)-2-Amino-2,4-hexadienedioic acid	ChEBI
cis,trans-2-Aminomuconic acid	ChEBI
O-Aminomuconate	Kegg
(2E,4Z)-2-Aminohexa-2,4-dienedioate	Kegg
(2E,4Z)-2-Aminohexa-2,4-dienedioic acid	Kegg
(2Z,4E)-2-Amino-2,4-hexadienedioate	Generator
cis,trans-2-Aminomuconate	Generator
O-Aminomuconic acid	Generator
2-Aminomuconate	Generator
2-Aminohexa-2,4-dienedioate	HMDB
2-Aminohexa-2,4-dienedioic acid	HMDB
2-Amino-muconate	Generator, HMDB

Chemical Formula

C₆H₇NO₄

Average Molecular Weight

157.1241

Monoisotopic Molecular Weight

157.037507717

IUPAC Name

(2Z,4E)-5-aminohexa-2,4-dienedioic acid

Traditional Name

2-aminomuconate semialdehyde

CAS Registry Number

4548-99-6

SMILES

N\C(=C\C=C/C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1-,4-2+

InChI Key

ZRHONLCTYUYMIQ-HSFFGMMNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Unsaturated fatty acid
Amino acid
Carboxylic acid
Enamine
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:16886 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001241)

Source

Endogenous

Endogenous (HMDB: HMDB0001241)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

2-Amino-3-Carboxymuconate Semialdehyde Degradation (PathBank: SMP0121131)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.75 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-3.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	8.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.55 m³·mol⁻¹	ChemAxon
Polarizability	14.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	134.916	32859911
AllCCS	[M-H]-	128.448	32859911
DeepCCS	[M+H]+	130.703	30932474
DeepCCS	[M-H]-	126.875	30932474
DeepCCS	[M-2H]-	164.443	30932474
DeepCCS	[M+Na]+	139.982	30932474
AllCCS	[M+H]+	134.9	32859911
AllCCS	[M+H-H2O]+	130.9	32859911
AllCCS	[M+NH4]+	138.7	32859911
AllCCS	[M+Na]+	139.8	32859911
AllCCS	[M-H]-	128.4	32859911
AllCCS	[M+Na-2H]-	130.2	32859911
AllCCS	[M+HCOO]-	132.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Aminomuconic acid	N\C(=C\C=C/C(O)=O)C(O)=O	2624.5	Standard polar	33892256
2-Aminomuconic acid	N\C(=C\C=C/C(O)=O)C(O)=O	1383.0	Standard non polar	33892256
2-Aminomuconic acid	N\C(=C\C=C/C(O)=O)C(O)=O	1762.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminomuconic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C\C=C(\N)C(=O)O	1787.6	Semi standard non polar	33892256
2-Aminomuconic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C(N)=C\C=C/C(=O)O	1768.2	Semi standard non polar	33892256
2-Aminomuconic acid,1TMS,isomer #3	C[Si](C)(C)N/C(=C/C=C\C(=O)O)C(=O)O	1855.4	Semi standard non polar	33892256
2-Aminomuconic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C\C=C(\N)C(=O)O[Si](C)(C)C	1804.8	Semi standard non polar	33892256
2-Aminomuconic acid,2TMS,isomer #2	C[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C)C(=O)O	1957.8	Semi standard non polar	33892256
2-Aminomuconic acid,2TMS,isomer #3	C[Si](C)(C)N/C(=C/C=C\C(=O)O)C(=O)O[Si](C)(C)C	1929.1	Semi standard non polar	33892256
2-Aminomuconic acid,2TMS,isomer #4	C[Si](C)(C)N(/C(=C/C=C\C(=O)O)C(=O)O)[Si](C)(C)C	2047.0	Semi standard non polar	33892256
2-Aminomuconic acid,3TMS,isomer #1	C[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1973.4	Semi standard non polar	33892256
2-Aminomuconic acid,3TMS,isomer #1	C[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1857.4	Standard non polar	33892256
2-Aminomuconic acid,3TMS,isomer #1	C[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2229.5	Standard polar	33892256
2-Aminomuconic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2042.8	Semi standard non polar	33892256
2-Aminomuconic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1893.3	Standard non polar	33892256
2-Aminomuconic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2092.3	Standard polar	33892256
2-Aminomuconic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C\C=C/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2059.7	Semi standard non polar	33892256
2-Aminomuconic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C\C=C/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1888.2	Standard non polar	33892256
2-Aminomuconic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C\C=C/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2135.5	Standard polar	33892256
2-Aminomuconic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1990.1	Semi standard non polar	33892256
2-Aminomuconic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1897.1	Standard non polar	33892256
2-Aminomuconic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1877.5	Standard polar	33892256
2-Aminomuconic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(\N)C(=O)O	2030.7	Semi standard non polar	33892256
2-Aminomuconic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C(N)=C\C=C/C(=O)O	2008.5	Semi standard non polar	33892256
2-Aminomuconic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N/C(=C/C=C\C(=O)O)C(=O)O	2095.4	Semi standard non polar	33892256
2-Aminomuconic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(\N)C(=O)O[Si](C)(C)C(C)(C)C	2251.2	Semi standard non polar	33892256
2-Aminomuconic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2464.5	Semi standard non polar	33892256
2-Aminomuconic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N/C(=C/C=C\C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2408.7	Semi standard non polar	33892256
2-Aminomuconic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(/C(=C/C=C\C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2453.3	Semi standard non polar	33892256
2-Aminomuconic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2614.9	Semi standard non polar	33892256
2-Aminomuconic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2446.9	Standard non polar	33892256
2-Aminomuconic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2448.9	Standard polar	33892256
2-Aminomuconic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2720.7	Semi standard non polar	33892256
2-Aminomuconic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2468.1	Standard non polar	33892256
2-Aminomuconic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2358.9	Standard polar	33892256
2-Aminomuconic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C\C=C/C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2704.3	Semi standard non polar	33892256
2-Aminomuconic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C\C=C/C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2445.8	Standard non polar	33892256
2-Aminomuconic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C\C=C/C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2382.8	Standard polar	33892256
2-Aminomuconic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.4	Semi standard non polar	33892256
2-Aminomuconic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2613.7	Standard non polar	33892256
2-Aminomuconic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2288.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminomuconic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9700000000-a02dd1685716821aa4f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminomuconic acid GC-MS (2 TMS) - 70eV, Positive	splash10-059x-7090000000-6963e3c60b61bb49a7a6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminomuconic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 10V, Positive-QTOF	splash10-0006-1900000000-9c0b51071c5840183531	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 20V, Positive-QTOF	splash10-03xu-9500000000-afa722c2f915ae073b5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 40V, Positive-QTOF	splash10-0gb9-9000000000-d0dcb39fc65e9f5986a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 10V, Negative-QTOF	splash10-0a4i-0900000000-75f020ed8baa43f11f5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 20V, Negative-QTOF	splash10-06ri-2900000000-a31ac1979cd158a8444c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 40V, Negative-QTOF	splash10-0006-9300000000-69085f63816d86fa5f1c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 10V, Positive-QTOF	splash10-03dl-6900000000-ca14a322fc190115bfb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 20V, Positive-QTOF	splash10-014i-9100000000-074e56628f5b95292e80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 40V, Positive-QTOF	splash10-014i-9000000000-65eb65860478f045bc64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 10V, Negative-QTOF	splash10-08fu-4900000000-8afc7d7c3359725a3292	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 20V, Negative-QTOF	splash10-03xu-9400000000-e91334ad87f084c1e58d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomuconic acid 40V, Negative-QTOF	splash10-014i-9000000000-f5c1ce3fb31750bdb262	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4573610

KEGG Compound ID

C02220

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Aminomuconic acid

METLIN ID

Not Available

PubChem Compound

5459864

PDB ID

Not Available

ChEBI ID

189697

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

He, Z.; Spain, J. C. Preparation of 2-aminomuconate from 2-aminophenol by coupled enzymatic dioxygenation and dehydrogenation reactions. Journal of Industrial Microbiology & Biotechnology (1999), 23(2), 138-142.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase

General function:: Involved in catalytic activity
Specific function:: Converts alpha-amino-beta-carboxymuconate-epsilon-semialdehyde (ACMS) to alpha-aminomuconate semialdehyde (AMS). ACMS can be converted non-enzymatically to quinolate (QA), a key precursor of NAD, and a potent endogenous excitotoxin of neuronal cells which is implicated in the pathogenesis of various neurodegenerative disorders. In the presence of ACMSD, ACMS is converted to AMS, a benign catabolite. ACMSD ultimately controls the metabolic fate of tryptophan catabolism along the kynurenine pathway.
Gene Name:: ACMSD
Uniprot ID:: Q8TDX5
Molecular weight:: 38035.045

Showing metabocard for 2-Aminomuconic acid (HMDB0001241)

MOL for HMDB0001241 (2-Aminomuconic acid)

3D MOL for HMDB0001241 (2-Aminomuconic acid)

3D SDF for HMDB0001241 (2-Aminomuconic acid)

3D-SDF for HMDB0001241 (2-Aminomuconic acid)

PDB for HMDB0001241 (2-Aminomuconic acid)

3D PDB for HMDB0001241 (2-Aminomuconic acid)

SMILES for HMDB0001241 (2-Aminomuconic acid)

INCHI for HMDB0001241 (2-Aminomuconic acid)

Structure for HMDB0001241 (2-Aminomuconic acid)

3D Structure for HMDB0001241 (2-Aminomuconic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes