Showing metabocard for (3E)-2-oxohex-3-enedioate (MMDBc0050323)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 19:54:46 UTC
Update Date2022-09-01 02:17:54 UTC
Metabolite IDMMDBc0050323
Metabolite Identification
Common Name(3E)-2-oxohex-3-enedioate
Description(3E)-2-oxohex-3-enedioate belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on (3E)-2-oxohex-3-enedioate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdafc3bbdc8>


  Mrv1652303261905182D          

 13 12  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 H   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
    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
    2.4750    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   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 H   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
    0.0000   -1.4289    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2   5  -1  12  -1
M  END
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3D MOL for #<Metabolite:0x00007fdafc3bbdc8>

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3D SDF for #<Metabolite:0x00007fdafc3bbdc8>

  Mrv1652303261905182D          

 13 12  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 H   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
    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
    2.4750    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   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 H   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
    0.0000   -1.4289    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2   5  -1  12  -1
M  END
> <DATABASE_ID>
MMDBc0050323

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+

> <INCHI_KEY>
QTHJXLFFFTVYJC-OWOJBTEDSA-L

> <FORMULA>
C6H4O5

> <MOLECULAR_WEIGHT>
156.094

> <EXACT_MASS>
156.006970389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.820920908668409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-2-oxohex-3-enedioate

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.33312885500000006

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9002532138811494

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7085954598165105

> <JCHEM_POLAR_SURFACE_AREA>
97.32999999999998

> <JCHEM_REFRACTIVITY>
56.251500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2-oxohex-3-enedioate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdafc3bbdc8>
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PDB for #<Metabolite:0x00007fdafc3bbdc8>
HEADER    PROTEIN                                 26-MAR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-19         0                                  
HETATM    1  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.540   0.000   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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00007fdafc3bbdc8>
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SMILES for #<Metabolite:0x00007fdafc3bbdc8>
[H]\C(CC([O-])=O)=C(\[H])C(=O)C([O-])=O
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INCHI for #<Metabolite:0x00007fdafc3bbdc8>
InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+
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Synonyms
ValueSource
(3E)-2-Oxohex-3-enedioic acidGenerator
Molecular FormulaC6H4O5
Average Mass156.094
Monoisotopic Mass156.006970389
IUPAC Name(3E)-2-oxohex-3-enedioate
Traditional Name(3E)-2-oxohex-3-enedioate
CAS Registry NumberNot Available
SMILES
[H]\C(CC([O-])=O)=C(\[H])C(=O)C([O-])=O
InChI Identifier
InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+
InChI KeyQTHJXLFFFTVYJC-OWOJBTEDSA-L