Showing metabocard for 2-oxopent-4-enoic acid (MMDBc0054185)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:57:54 UTC
Update Date2022-09-01 02:27:43 UTC
Metabolite IDMMDBc0054185
Metabolite Identification
Common Name2-oxopent-4-enoic acid
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb515708a8>


  Mrv0541 01211515272D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
M  CHG  1   7  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb515708a8>

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3D SDF for #<Metabolite:0x00007fdb515708a8>

  Mrv0541 01211515272D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
MMDBc0054185

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1

> <INCHI_KEY>
NOXRYJAWRSNUJD-UHFFFAOYSA-M

> <FORMULA>
C5H5O3

> <MOLECULAR_WEIGHT>
113.093

> <EXACT_MASS>
113.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.978679676711085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopent-4-enoate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.9069904789999996

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.184491007451115

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2596040906321644

> <JCHEM_PKA_STRONGEST_BASIC>
-9.744655225383859

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
38.098800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxopent-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb515708a8>
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PDB for #<Metabolite:0x00007fdb515708a8>
HEADER    PROTEIN                                 21-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007fdb515708a8>
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SMILES for #<Metabolite:0x00007fdb515708a8>
[O-]C(=O)C(=O)CC=C
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INCHI for #<Metabolite:0x00007fdb515708a8>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1
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Synonyms
ValueSource
Oxopent-4-enoateChEBI
Oxopent-4-enoic acidGenerator
2-Oxopent-4-enoic acidGenerator
2-Hydroxy-2,4-pentadienoic acidGenerator
Molecular FormulaC5H5O3
Average Mass113.093
Monoisotopic Mass113.024417601
IUPAC Name2-oxopent-4-enoate
Traditional Nameoxopent-4-enoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C(=O)CC=C
InChI Identifier
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1
InChI KeyNOXRYJAWRSNUJD-UHFFFAOYSA-M