Showing metabocard for 2-Hydroxy-2,4-pentadienoate (MMDBc0029973)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:48:57 UTC
Update Date2022-08-31 17:38:12 UTC
Metabolite IDMMDBc0029973
Metabolite Identification
Common Name2-Hydroxy-2,4-pentadienoate
Description2-hydroxy-2,4-pentadienoate is a member of the chemical class known as Unsaturated Fatty Acids. These are fatty acids whose chain contains at least one CC double bond.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f923c4c9188>

Structure #1
  Mrv0541 02241206562D          

  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  0  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
  1  2  2  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
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923c4c9188>

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3D SDF for #<Metabolite:0x00007f923c4c9188>
Structure #1
  Mrv0541 02241206562D          

  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  0  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
  1  2  2  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
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029973

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)C(=O)CC=C

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

> <INCHI_KEY>
NOXRYJAWRSNUJD-UHFFFAOYSA-N

> <FORMULA>
C5H6O3

> <MOLECULAR_WEIGHT>
114.0993

> <EXACT_MASS>
114.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.38695782892841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopent-4-enoic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.9069904789999996

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.184491007451115

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2596040906321675

> <JCHEM_PKA_STRONGEST_BASIC>
-9.744655225383859

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.2617

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-keto-4-pentenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f923c4c9188>
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PDB for #<Metabolite:0x00007f923c4c9188>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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+0
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:0x00007f923c4c9188>
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SMILES for #<Metabolite:0x00007f923c4c9188>
OC(=O)C(=O)CC=C
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INCHI for #<Metabolite:0x00007f923c4c9188>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)
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Synonyms
ValueSource
2-keto-4-Pentenoic acidChEBI
2-oxo-4-Pentenoic acidChEBI
2-keto-4-PentenoateGenerator
2-Oxopent-4-enoateGenerator
2-oxo-4-PentenoateGenerator
2-Oxopentenoic acidMeSH
Molecular FormulaC5H6O3
Average Mass114.0993
Monoisotopic Mass114.031694058
IUPAC Name2-oxopent-4-enoic acid
Traditional Name2-keto-4-pentenoic acid
CAS Registry Number159694-16-3
SMILES
OC(=O)C(=O)CC=C
InChI Identifier
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)
InChI KeyNOXRYJAWRSNUJD-UHFFFAOYSA-N