Showing metabocard for (2Z)-2-hydroxypenta-2,4-dienoate (MMDBc0050285)

Microbial
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-05-16 19:53:48 UTC
Update Date2025-10-07 16:08:16 UTC
Metabolite IDMMDBc0050285
Metabolite Identification
Common Name(2Z)-2-hydroxypenta-2,4-dienoate
Description(2Z)-2-hydroxypenta-2,4-dienoate is a hydroxylated fatty acid derivative. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab617b760>


  Mrv0541 01211515282D          

  9  8  0  0  0  0            999 V2000
    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
   -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
    1.2375   -0.7145    0.0000 H   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
Download

3D MOL for #<Metabolite:0x00007f9ab617b760>

Download
3D SDF for #<Metabolite:0x00007f9ab617b760>

  Mrv0541 01211515282D          

  9  8  0  0  0  0            999 V2000
    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
   -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
    1.2375   -0.7145    0.0000 H   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0050285

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3-

> <INCHI_KEY>
VHTQQDXPNUTMNB-ARJAWSKDSA-M

> <FORMULA>
C5H5O3

> <MOLECULAR_WEIGHT>
113.093

> <EXACT_MASS>
113.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.228941844925291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-carboxybuta-1,3-dien-1-olate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.5415052846666666

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.165873061697692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.863703145367381

> <JCHEM_PKA_STRONGEST_BASIC>
-5.935068701253987

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
40.127700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-carboxybuta-1,3-dien-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f9ab617b760>
Download
PDB for #<Metabolite:0x00007f9ab617b760>
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       3.850   1.334   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for #<Metabolite:0x00007f9ab617b760>
Download
SMILES for #<Metabolite:0x00007f9ab617b760>
[H]\C(C=C)=C(\[O-])C(O)=O
Download
INCHI for #<Metabolite:0x00007f9ab617b760>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3-
Download
Synonyms
ValueSource
(2Z)-2-Hydroxypenta-2,4-dienoic acid(1-)ChEBI
trans-2-Hydroxypenta-2,4-dienoateChEBI
(2Z)-2-Hydroxypenta-2,4-dienoate(1-)Generator
trans-2-Hydroxypenta-2,4-dienoic acidGenerator
(2Z)-2-Hydroxypenta-2,4-dienoic acidGenerator
Molecular FormulaC5H5O3
Average Mass113.093
Monoisotopic Mass113.024417601
IUPAC Name(1Z)-1-carboxybuta-1,3-dien-1-olate
Traditional Name(1Z)-1-carboxybuta-1,3-dien-1-olate
CAS Registry NumberNot Available
SMILES
[H]\C(C=C)=C(\[O-])C(O)=O
InChI Identifier
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3-
InChI KeyVHTQQDXPNUTMNB-ARJAWSKDSA-M