Showing metabocard for 2-hydroxy-6-oxo-2,4-heptadienoate (MMDBc0032850)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:02:28 UTC
Update Date2022-08-31 21:44:28 UTC
Metabolite IDMMDBc0032850
Metabolite Identification
Common Name2-hydroxy-6-oxo-2,4-heptadienoate
DescriptionA 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1218d4ba08>


  Mrv1652311182123022D          

 11 10  0  0  0  0            999 V2000
    3.3000    1.4289    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
    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
    2.0625    2.1434    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
  3  2  2  0  0  0  0
  4  2  1  4  0  0  0
  5  1  1  0  0  0  0
  3  5  1  4  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007f1218d4ba08>

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3D SDF for #<Metabolite:0x00007f1218d4ba08>

  Mrv1652311182123022D          

 11 10  0  0  0  0            999 V2000
    3.3000    1.4289    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
    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
    2.0625    2.1434    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
  3  2  2  0  0  0  0
  4  2  1  4  0  0  0
  5  1  1  0  0  0  0
  3  5  1  4  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0032850

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1

> <INCHI_KEY>
HVZGWILTESYJSP-UHFFFAOYSA-M

> <FORMULA>
C7H7O4

> <MOLECULAR_WEIGHT>
155.13

> <EXACT_MASS>
155.034982285

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.420357268950678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-carboxy-5-oxohexa-1,3-dien-1-olate

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.2972691833333331

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.796135601001827

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.678466499540176

> <JCHEM_PKA_STRONGEST_BASIC>
-5.317881224402455

> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999

> <JCHEM_REFRACTIVITY>
50.9944

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-carboxy-5-oxohexa-1,3-dien-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f1218d4ba08>
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PDB for #<Metabolite:0x00007f1218d4ba08>
HEADER    PROTEIN                                 18-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-21         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O-1
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
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    1    3    8                                                  
CONECT    6    4    7    9                                                  
CONECT    7    6   10   11                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007f1218d4ba08>
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SMILES for #<Metabolite:0x00007f1218d4ba08>
CC(=O)C=CC=C([O-])C(O)=O
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INCHI for #<Metabolite:0x00007f1218d4ba08>
InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1
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Synonyms
ValueSource
2-Hydroxy-6-keto-2,4-heptadienoateChEBI
2-Hydroxy-6-ketohepta-2,4-dienoateChEBI
2-Hydroxy-6-keto-2,4-heptadienoic acidGenerator
2-Hydroxy-6-ketohepta-2,4-dienoic acidGenerator
2-Hydroxy-6-oxo-2,4-heptadienoic acidGenerator
Molecular FormulaC7H7O4
Average Mass155.13
Monoisotopic Mass155.034982285
IUPAC Name1-carboxy-5-oxohexa-1,3-dien-1-olate
Traditional Name1-carboxy-5-oxohexa-1,3-dien-1-olate
CAS Registry NumberNot Available
SMILES
CC(=O)C=CC=C([O-])C(O)=O
InChI Identifier
InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1
InChI KeyHVZGWILTESYJSP-UHFFFAOYSA-M