Showing metabocard for (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid (MMDBc0054872)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:36:47 UTC
Update Date2022-08-12 20:09:07 UTC
Metabolite IDMMDBc0054872
Metabolite Identification
Common Name(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid
Description(2Z,4Z)-2-hydroxyhexa-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,4Z)-2-hydroxyhexa-2,4-dienoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9221121410>


  Mrv1652306172221362D          

 12 11  0  0  0  0            999 V2000
    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
    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
    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
   -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
    2.4750    1.4289    0.0000 H   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
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
M  CHG  1   7  -1
M  END
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3D MOL for #<Metabolite:0x00007f9221121410>

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3D SDF for #<Metabolite:0x00007f9221121410>

  Mrv1652306172221362D          

 12 11  0  0  0  0            999 V2000
    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
    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
    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
   -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
    2.4750    1.4289    0.0000 H   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
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
MMDBc0054872

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4-

> <INCHI_KEY>
VPGPQVKJUYKKNN-LDIADDGTSA-M

> <FORMULA>
C6H7O3

> <MOLECULAR_WEIGHT>
127.12

> <EXACT_MASS>
127.040067665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.057192391570545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,3Z)-1-carboxypenta-1,3-dien-1-olate

> <JCHEM_LOGP>
0.9281402793333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.23308269321023

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007677965780493

> <JCHEM_PKA_STRONGEST_BASIC>
-5.895596167775637

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
45.8012

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3Z)-1-carboxypenta-1,3-dien-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9221121410>
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PDB for #<Metabolite:0x00007f9221121410>
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       4.620   0.000   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   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      -0.770   1.334   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       4.620   2.667   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    8    9                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007f9221121410>
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SMILES for #<Metabolite:0x00007f9221121410>
[H]\C(C)=C(/[H])\C(\[H])=C(/[O-])C(O)=O
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INCHI for #<Metabolite:0x00007f9221121410>
InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4-
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Synonyms
ValueSource
(Z,Z)-2-Hydroxyhexa-2,4-dienoateChEBI
(Z,Z)-2-Hydroxyhexa-2,4-dienoic acidGenerator
(2Z,4Z)-2-Hydroxyhexa-2,4-dienoic acidGenerator
Molecular FormulaC6H7O3
Average Mass127.12
Monoisotopic Mass127.040067665
IUPAC Name(1Z,3Z)-1-carboxypenta-1,3-dien-1-olate
Traditional Name(1Z,3Z)-1-carboxypenta-1,3-dien-1-olate
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(/[H])\C(\[H])=C(/[O-])C(O)=O
InChI Identifier
InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4-
InChI KeyVPGPQVKJUYKKNN-LDIADDGTSA-M