Showing metabocard for (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid (MMDBc0054868)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:36:43 UTC
Update Date2022-08-12 20:09:06 UTC
Metabolite IDMMDBc0054868
Metabolite Identification
Common Name(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
Description(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb7015a808>


  Mrv1652306172221362D          

 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
    2.0625    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    1.4289    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
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  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
    2.4750    0.0000    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  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb7015a808>

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3D SDF for #<Metabolite:0x00007fdb7015a808>

  Mrv1652306172221362D          

 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
    2.0625    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    1.4289    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
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  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
    2.4750    0.0000    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  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0054868

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3-

> <INCHI_KEY>
KGLCZTRXNNGESL-WFTYEQLWSA-M

> <FORMULA>
C6H5O4

> <MOLECULAR_WEIGHT>
141.103

> <EXACT_MASS>
141.019332221

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.32919232739098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,3E)-1-carboxy-5-oxopenta-1,3-dien-1-olate

> <JCHEM_LOGP>
-0.1909725916666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.694694331603477

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.532936048867539

> <JCHEM_PKA_STRONGEST_BASIC>
-4.95486756758732

> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999

> <JCHEM_REFRACTIVITY>
46.517900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3E)-1-carboxy-5-oxopenta-1,3-dien-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb7015a808>
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PDB for #<Metabolite:0x00007fdb7015a808>
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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   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  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.620   0.000   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    3   11                                                  
CONECT    2    1    4   12                                                  
CONECT    3    1    5   13                                                  
CONECT    4    2    7                                                       
CONECT    5    3    6    8                                                  
CONECT    6    5    9   10                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    1                                                            
CONECT   12    2                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00007fdb7015a808>
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SMILES for #<Metabolite:0x00007fdb7015a808>
[H]\C(C=O)=C(\[H])/C(/[H])=C(\[O-])C(O)=O
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INCHI for #<Metabolite:0x00007fdb7015a808>
InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3-
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Synonyms
ValueSource
(2Z,4E)-2-Hydroxy-6-oxohexa-2,4-dienoic acidGenerator
Molecular FormulaC6H5O4
Average Mass141.103
Monoisotopic Mass141.019332221
IUPAC Name(1Z,3E)-1-carboxy-5-oxopenta-1,3-dien-1-olate
Traditional Name(1Z,3E)-1-carboxy-5-oxopenta-1,3-dien-1-olate
CAS Registry NumberNot Available
SMILES
[H]\C(C=O)=C(\[H])/C(/[H])=C(\[O-])C(O)=O
InChI Identifier
InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3-
InChI KeyKGLCZTRXNNGESL-WFTYEQLWSA-M