Showing metabocard for 2-Hydroxyhepta-2-4-dienedioate (MMDBc0049954)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-04-29 22:47:00 UTC
Update Date2025-10-07 16:08:14 UTC
Metabolite IDMMDBc0049954
Metabolite Identification
Common Name2-Hydroxyhepta-2-4-dienedioate
Description2-Hydroxyhepta-2-4-dienedioate is a dicarboxylic acid derivative. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biochemical roles and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9acc5ac6c0>


  Mrv1652304302200472D          

 12 11  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 O   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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 O   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
    2.0625    2.1434    0.0000 O   0  5  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   8  -1  11  -1
M  END
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3D MOL for #<Metabolite:0x00007f9acc5ac6c0>

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3D SDF for #<Metabolite:0x00007f9acc5ac6c0>

  Mrv1652304302200472D          

 12 11  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 O   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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 O   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
    2.0625    2.1434    0.0000 O   0  5  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   8  -1  11  -1
M  END
> <DATABASE_ID>
MMDBc0049954

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1+,5-3-

> <INCHI_KEY>
ZBCBETMBSDTINL-WFTYEQLWSA-L

> <FORMULA>
C7H6O5

> <MOLECULAR_WEIGHT>
170.121

> <EXACT_MASS>
170.022620453

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.956171842383245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E)-2-hydroxyhepta-2,4-dienedioate

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.052467179333333225

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.22682755666143

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3649925294373593

> <JCHEM_PKA_STRONGEST_BASIC>
-6.086829828284832

> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001

> <JCHEM_REFRACTIVITY>
63.191500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-2-hydroxyhepta-2,4-dienedioate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9acc5ac6c0>
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PDB for #<Metabolite:0x00007f9acc5ac6c0>
HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+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  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      -3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007f9acc5ac6c0>
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SMILES for #<Metabolite:0x00007f9acc5ac6c0>
O\C(=C/C=C/CC([O-])=O)C([O-])=O
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INCHI for #<Metabolite:0x00007f9acc5ac6c0>
InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1+,5-3-
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Synonyms
ValueSource
2-Hydroxyhepta-2,4-dienedioic acidGenerator
Molecular FormulaC7H6O5
Average Mass170.121
Monoisotopic Mass170.022620453
IUPAC Name(2Z,4E)-2-hydroxyhepta-2,4-dienedioate
Traditional Name(2Z,4E)-2-hydroxyhepta-2,4-dienedioate
CAS Registry NumberNot Available
SMILES
O\C(=C/C=C/CC([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1+,5-3-
InChI KeyZBCBETMBSDTINL-WFTYEQLWSA-L