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Showing metabocard for 2-Aminomuconic acid (HMDB0001241)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:32 UTC
HMDB IDHMDB0001241
Secondary Accession Numbers
  • HMDB0002018
  • HMDB01241
  • HMDB02018
Metabolite Identification
Common Name2-Aminomuconic acid
Description2-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
Data?1676999732
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001241 (2-Aminomuconic acid)


  Mrv0541 02231219002D          

 11 10  0  0  0  0            999 V2000
    6.3203   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -6.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -7.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -6.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107   -6.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3109   -5.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  1  2  2  0  0  0  0
  3  8  1  0  0  0  0
  2  3  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
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3D MOL for HMDB0001241 (2-Aminomuconic acid)

HMDB0001241
     RDKit          3D
2-Aminomuconic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.9269   -1.4881    1.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.6890    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.3792    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    0.4038   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    0.7546   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.3993    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -0.2784    1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.8516    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -0.3273   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -0.7470   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.4068   -1.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -1.0778    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -2.4182    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -0.7520    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    0.7540   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.3749   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    1.8370    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    1.3750   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0001241 (2-Aminomuconic acid)


  Mrv0541 02231219002D          

 11 10  0  0  0  0            999 V2000
    6.3203   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -6.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -7.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -6.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107   -6.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3109   -5.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  1  2  2  0  0  0  0
  3  8  1  0  0  0  0
  2  3  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001241

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C6H7NO4

> <MOLECULAR_WEIGHT>
157.1241

> <EXACT_MASS>
157.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.022617900204356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-3.0764525983312816

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8858930807360514

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5823469052998527

> <JCHEM_PKA_STRONGEST_BASIC>
8.370806500114028

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
38.5505

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminomuconate semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

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

HMDB0001241
     RDKit          3D
2-Aminomuconic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.9269   -1.4881    1.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.6890    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.3792    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    0.4038   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    0.7546   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.3993    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -0.2784    1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.8516    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -0.3273   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -0.7470   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.4068   -1.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -1.0778    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -2.4182    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -0.7520    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    0.7540   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.3749   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    1.8370    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    1.3750   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0001241 (2-Aminomuconic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      11.798 -10.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.798 -12.316   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.142 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.473 -11.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.473 -10.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.142 -10.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.139 -14.291   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.227 -12.593   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.440 -12.224   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.513 -12.224   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      15.514 -10.178   0.000  0.00  0.00           N+0
CONECT    1    6    2                                                       
CONECT    2    1    3                                                       
CONECT    3    7    8    2                                                  
CONECT    4    9    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    1    5                                                       
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0001241 (2-Aminomuconic acid)

COMPND    HMDB0001241
HETATM    1  N1  UNL     1       1.927  -1.488   1.362  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.444  -0.689   0.252  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.149  -0.379   0.383  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.500   0.404  -0.615  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.756   0.755  -0.573  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.650   0.399   0.482  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.333  -0.278   1.470  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.983   0.852   0.391  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.322  -0.327  -0.806  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.527  -0.747  -0.705  1.00  0.00           O  
HETATM   11  O4  UNL     1       2.048   0.407  -1.910  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.878  -1.078   2.296  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.289  -2.418   1.145  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.373  -0.752   1.279  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.053   0.754  -1.488  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.175   1.375  -1.411  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.180   1.837   0.477  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.312   1.375  -2.028  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3    9
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    8   17
CONECT    9   10   10   11
CONECT   11   18
END
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SMILES for HMDB0001241 (2-Aminomuconic acid)

N\C(=C\C=C/C(O)=O)C(O)=O
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INCHI for HMDB0001241 (2-Aminomuconic acid)

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+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2Z,4E)-2-Amino-2,4-hexadienedioic acidChEBI
cis,trans-2-Aminomuconic acidChEBI
O-AminomuconateKegg
(2E,4Z)-2-Aminohexa-2,4-dienedioateKegg
(2E,4Z)-2-Aminohexa-2,4-dienedioic acidKegg
(2Z,4E)-2-Amino-2,4-hexadienedioateGenerator
cis,trans-2-AminomuconateGenerator
O-Aminomuconic acidGenerator
2-AminomuconateGenerator
2-Aminohexa-2,4-dienedioateHMDB
2-Aminohexa-2,4-dienedioic acidHMDB
2-Amino-muconateGenerator, HMDB
Chemical FormulaC6H7NO4
Average Molecular Weight157.1241
Monoisotopic Molecular Weight157.037507717
IUPAC Name(2Z,4E)-5-aminohexa-2,4-dienedioic acid
Traditional Name2-aminomuconate semialdehyde
CAS Registry Number4548-99-6
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 KeyZRHONLCTYUYMIQ-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.75 g/LALOGPS
logP-0.05ALOGPS
logP-3.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.58ChemAxon
pKa (Strongest Basic)8.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.55 m³·mol⁻¹ChemAxon
Polarizability14.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.91632859911
AllCCS[M-H]-128.44832859911
DeepCCS[M+H]+130.70330932474
DeepCCS[M-H]-126.87530932474
DeepCCS[M-2H]-164.44330932474
DeepCCS[M+Na]+139.98230932474
AllCCS[M+H]+134.932859911
AllCCS[M+H-H2O]+130.932859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.832859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-132.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Aminomuconic acidN\C(=C\C=C/C(O)=O)C(O)=O2624.5Standard polar33892256
2-Aminomuconic acidN\C(=C\C=C/C(O)=O)C(O)=O1383.0Standard non polar33892256
2-Aminomuconic acidN\C(=C\C=C/C(O)=O)C(O)=O1762.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminomuconic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C\C=C(\N)C(=O)O1787.6Semi standard non polar33892256
2-Aminomuconic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)/C(N)=C\C=C/C(=O)O1768.2Semi standard non polar33892256
2-Aminomuconic acid,1TMS,isomer #3C[Si](C)(C)N/C(=C/C=C\C(=O)O)C(=O)O1855.4Semi standard non polar33892256
2-Aminomuconic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C\C=C(\N)C(=O)O[Si](C)(C)C1804.8Semi standard non polar33892256
2-Aminomuconic acid,2TMS,isomer #2C[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C)C(=O)O1957.8Semi standard non polar33892256
2-Aminomuconic acid,2TMS,isomer #3C[Si](C)(C)N/C(=C/C=C\C(=O)O)C(=O)O[Si](C)(C)C1929.1Semi standard non polar33892256
2-Aminomuconic acid,2TMS,isomer #4C[Si](C)(C)N(/C(=C/C=C\C(=O)O)C(=O)O)[Si](C)(C)C2047.0Semi standard non polar33892256
2-Aminomuconic acid,3TMS,isomer #1C[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1973.4Semi standard non polar33892256
2-Aminomuconic acid,3TMS,isomer #1C[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1857.4Standard non polar33892256
2-Aminomuconic acid,3TMS,isomer #1C[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2229.5Standard polar33892256
2-Aminomuconic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2042.8Semi standard non polar33892256
2-Aminomuconic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1893.3Standard non polar33892256
2-Aminomuconic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2092.3Standard polar33892256
2-Aminomuconic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)/C(=C\C=C/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2059.7Semi standard non polar33892256
2-Aminomuconic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)/C(=C\C=C/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1888.2Standard non polar33892256
2-Aminomuconic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)/C(=C\C=C/C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2135.5Standard polar33892256
2-Aminomuconic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1990.1Semi standard non polar33892256
2-Aminomuconic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1897.1Standard non polar33892256
2-Aminomuconic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)/C=C\C=C(/C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1877.5Standard polar33892256
2-Aminomuconic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(\N)C(=O)O2030.7Semi standard non polar33892256
2-Aminomuconic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)/C(N)=C\C=C/C(=O)O2008.5Semi standard non polar33892256
2-Aminomuconic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N/C(=C/C=C\C(=O)O)C(=O)O2095.4Semi standard non polar33892256
2-Aminomuconic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C(\N)C(=O)O[Si](C)(C)C(C)(C)C2251.2Semi standard non polar33892256
2-Aminomuconic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N/C(=C/C=C\C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2464.5Semi standard non polar33892256
2-Aminomuconic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N/C(=C/C=C\C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2408.7Semi standard non polar33892256
2-Aminomuconic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(/C(=C/C=C\C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2453.3Semi standard non polar33892256
2-Aminomuconic acid,3TBDMS,isomer #1CC(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)C2614.9Semi standard non polar33892256
2-Aminomuconic acid,3TBDMS,isomer #1CC(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)C2446.9Standard non polar33892256
2-Aminomuconic acid,3TBDMS,isomer #1CC(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)C2448.9Standard polar33892256
2-Aminomuconic acid,3TBDMS,isomer #2CC(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)C2720.7Semi standard non polar33892256
2-Aminomuconic acid,3TBDMS,isomer #2CC(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)C2468.1Standard non polar33892256
2-Aminomuconic acid,3TBDMS,isomer #2CC(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)C2358.9Standard polar33892256
2-Aminomuconic acid,3TBDMS,isomer #3CC(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)C2704.3Semi standard non polar33892256
2-Aminomuconic acid,3TBDMS,isomer #3CC(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)C2445.8Standard non polar33892256
2-Aminomuconic acid,3TBDMS,isomer #3CC(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)C2382.8Standard polar33892256
2-Aminomuconic acid,4TBDMS,isomer #1CC(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)C2840.4Semi standard non polar33892256
2-Aminomuconic acid,4TBDMS,isomer #1CC(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)C2613.7Standard non polar33892256
2-Aminomuconic acid,4TBDMS,isomer #1CC(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)C2288.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminomuconic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9700000000-a02dd1685716821aa4f12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminomuconic acid GC-MS (2 TMS) - 70eV, Positivesplash10-059x-7090000000-6963e3c60b61bb49a7a62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminomuconic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 10V, Positive-QTOFsplash10-0006-1900000000-9c0b51071c58401835312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 20V, Positive-QTOFsplash10-03xu-9500000000-afa722c2f915ae073b5f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 40V, Positive-QTOFsplash10-0gb9-9000000000-d0dcb39fc65e9f5986a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-75f020ed8baa43f11f5b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 20V, Negative-QTOFsplash10-06ri-2900000000-a31ac1979cd158a8444c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 40V, Negative-QTOFsplash10-0006-9300000000-69085f63816d86fa5f1c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 10V, Positive-QTOFsplash10-03dl-6900000000-ca14a322fc190115bfb32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 20V, Positive-QTOFsplash10-014i-9100000000-074e56628f5b95292e802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 40V, Positive-QTOFsplash10-014i-9000000000-65eb65860478f045bc642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 10V, Negative-QTOFsplash10-08fu-4900000000-8afc7d7c3359725a32922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 20V, Negative-QTOFsplash10-03xu-9400000000-e91334ad87f084c1e58d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminomuconic acid 40V, Negative-QTOFsplash10-014i-9000000000-f5c1ce3fb31750bdb2622021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4573610
KEGG Compound IDC02220
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Aminomuconic acid
METLIN IDNot Available
PubChem Compound5459864
PDB IDNot Available
ChEBI ID189697
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceHe, 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 ReferencesNot 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