Showing metabocard for 2-amino-5-chloromuconic acid 6-semialdehyde (MMDBc0055209)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:46:22 UTC
Update Date2025-10-07 16:09:00 UTC
Metabolite IDMMDBc0055209
Metabolite Identification
Common Name2-amino-5-chloromuconic acid 6-semialdehyde
Description2-amino-5-chloromuconic acid 6-semialdehyde is a member of the amino acid and chlorinated organic compound classes. There is limited literature available on this metabolite, indicating a need for further research to understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005615363003f8>


  Mrv1652306172221462D          

 13 12  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005615363003f8>

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3D SDF for #<Metabolite:0x00005615363003f8>

  Mrv1652306172221462D          

 13 12  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055209

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(\C(\[H])=C(\N)C(O)=O)=C(/Cl)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+

> <INCHI_KEY>
YEIFVAPTZWXPNE-GRSRPBPQSA-N

> <FORMULA>
C6H6ClNO3

> <MOLECULAR_WEIGHT>
175.57

> <EXACT_MASS>
175.0036208

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.851708422047007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-2-amino-5-chloro-6-oxohexa-2,4-dienoic acid

> <JCHEM_LOGP>
-2.692845836764936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4540668344285717

> <JCHEM_PKA_STRONGEST_BASIC>
7.5143650800939055

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
42.4164

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-2-amino-5-chloro-6-oxohexa-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005615363003f8>
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PDB for #<Metabolite:0x00005615363003f8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       4.620  -2.667   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       6.160  -0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       1.540  -2.667   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1    2    4   12                                                  
CONECT    2    1    5   13                                                  
CONECT    3    4    9                                                       
CONECT    4    1    3    7                                                  
CONECT    5    2    6    8                                                  
CONECT    6    5   10   11                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    3                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00005615363003f8>
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SMILES for #<Metabolite:0x00005615363003f8>
[H]\C(\C(\[H])=C(\N)C(O)=O)=C(/Cl)C=O
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INCHI for #<Metabolite:0x00005615363003f8>
InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+
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Synonyms
ValueSource
(2E,4E)-2-Azaniumyl-5-chloro-6-oxohexa-2,4-dienoateChEBI
(2E,4E)-2-Azaniumyl-5-chloro-6-oxohexa-2,4-dienoic acidGenerator
2-Amino-5-chloromuconic acid 6-semialdehydeGenerator
Molecular FormulaC6H6ClNO3
Average Mass175.57
Monoisotopic Mass175.0036208
IUPAC Name(2E,4E)-2-amino-5-chloro-6-oxohexa-2,4-dienoic acid
Traditional Name(2E,4E)-2-amino-5-chloro-6-oxohexa-2,4-dienoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(\C(\[H])=C(\N)C(O)=O)=C(/Cl)C=O
InChI Identifier
InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+
InChI KeyYEIFVAPTZWXPNE-GRSRPBPQSA-N