Showing metabocard for 2-Hydroxy-cis-hex-2,4-dienoate (MMDBc0029975)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:49:02 UTC
Update Date2022-08-31 17:38:13 UTC
Metabolite IDMMDBc0029975
Metabolite Identification
Common Name2-Hydroxy-cis-hex-2,4-dienoate
Description2-hydroxy-cis-hex-2,4-dienoate belongs to the class of Unsaturated Fatty Acids. These are fatty acids whose chain contains at least one CC double bond. (inferred from compound structure)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9dede00>


  Mrv0541 08131209232D          

 12 11  0  0  0  0            999 V2000
    2.4750   -0.0000    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
    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  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 H   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  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c9dede00>

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3D SDF for #<Metabolite:0x00005645c9dede00>

  Mrv0541 08131209232D          

 12 11  0  0  0  0            999 V2000
    2.4750   -0.0000    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
    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  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 H   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  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029975

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4+

> <INCHI_KEY>
VPGPQVKJUYKKNN-AWYLAFAOSA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.1259

> <EXACT_MASS>
128.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.372648405204007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z)-2-hydroxyhexa-2,4-dienoic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.9281402793333331

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.23308269321023

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007677965780493

> <JCHEM_PKA_STRONGEST_BASIC>
-5.895596167775637

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.250899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-cis-hex-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9dede00>
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PDB for #<Metabolite:0x00005645c9dede00>
HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       0.000   0.000   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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    8    9                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00005645c9dede00>
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SMILES for #<Metabolite:0x00005645c9dede00>
[H]\C(C)=C(/[H])\C(\[H])=C(\O)C(O)=O
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INCHI for #<Metabolite:0x00005645c9dede00>
InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4+
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Synonyms
ValueSource
2-Hydroxy-cis-hex-2,4-dienoic acidGenerator
Molecular FormulaC6H8O3
Average Mass128.1259
Monoisotopic Mass128.047344122
IUPAC Name(2E,4Z)-2-hydroxyhexa-2,4-dienoic acid
Traditional Name2-hydroxy-cis-hex-2,4-dienoate
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(/[H])\C(\[H])=C(\O)C(O)=O
InChI Identifier
InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4+
InChI KeyVPGPQVKJUYKKNN-AWYLAFAOSA-N