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Showing metabocard for (2E,4E)-2,4-Hexadienoic acid (HMDB0029581)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:16 UTC
Update Date2023-02-21 17:18:50 UTC
HMDB IDHMDB0029581
Secondary Accession Numbers
  • HMDB29581
Metabolite Identification
Common Name(2E,4E)-2,4-Hexadienoic acid
Description(2E,4E)-2,4-Hexadienoic acid is a preservative for many foodstuffs. Generally used as K salt or (less frequently) as Ca salt. (2E,4E)-2,4-Hexadienoic acid is an antimicrobial agent against a wide variety of microorganisms, especially yeasts and moulds. (2E,4E)-2,4-Hexadienoic acid is a preservative action more efficient in acidic foods. Typical usage levels 500-2000 pp
Structure
Data?1676999930
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029581 ((2E,4E)-2,4-Hexadienoic acid)

  Mrv0541 02241219072D          

  8  7  0  0  0  0            999 V2000
    0.7132   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
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3D MOL for HMDB0029581 ((2E,4E)-2,4-Hexadienoic acid)

HMDB0029581
     RDKit          3D
(2E,4E)-2,4-Hexadienoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.1314    0.2053   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    0.4849   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.3298   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    0.0044   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.8062    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.4377   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -1.2169    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.7514   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.9004   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.5065    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    0.7500   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.4149   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -1.2580    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.9413   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.7453    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    1.6357   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0029581 ((2E,4E)-2,4-Hexadienoic acid)

  Mrv0541 02241219072D          

  8  7  0  0  0  0            999 V2000
    0.7132   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029581

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

> <INCHI_KEY>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.79749525845454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.4467979606666663

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.007006715873307

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.2835

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029581 ((2E,4E)-2,4-Hexadienoic acid)

HMDB0029581
     RDKit          3D
(2E,4E)-2,4-Hexadienoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.1314    0.2053   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    0.4849   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.3298   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    0.0044   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.8062    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.4377   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -1.2169    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.7514   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.9004   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.5065    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    0.7500   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.4149   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -1.2580    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.9413   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.7453    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    1.6357   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0029581 ((2E,4E)-2,4-Hexadienoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.331  -1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.000  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.665  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.000  -1.154   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.665   1.154   0.000  0.00  0.00           O+0
CONECT    1    6    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0029581 ((2E,4E)-2,4-Hexadienoic acid)

COMPND    HMDB0029581
HETATM    1  C1  UNL     1      -3.131   0.205  -0.184  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.704   0.485  -0.389  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.727  -0.330  -0.031  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.684   0.004  -0.262  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.662  -0.806   0.094  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.046  -0.438  -0.152  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.962  -1.217   0.191  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.404   0.751  -0.758  1.00  0.00           O  
HETATM    9  H1  UNL     1      -3.353  -0.900  -0.237  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.448   0.507   0.852  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.708   0.750  -0.961  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.405   1.415  -0.863  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.016  -1.258   0.442  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.933   0.941  -0.737  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.415  -1.745   0.571  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.385   1.636  -0.272  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    7    8
CONECT    8   16
END
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SMILES for HMDB0029581 ((2E,4E)-2,4-Hexadienoic acid)

C\C=C\C=C\C(O)=O
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INCHI for HMDB0029581 ((2E,4E)-2,4-Hexadienoic acid)

InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid
Traditional Namesorbic acid
CAS Registry Number110-44-1
SMILES
C\C=C\C=C\C(O)=O
InChI Identifier
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
InChI KeyWSWCOQWTEOXDQX-MQQKCMAXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point134.5 °CNot Available
Boiling Point232.98 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.91 mg/mL at 30 °CNot Available
LogP1.33Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000738
KNApSAcK IDNot Available
Chemspider ID558605
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSorbic acid
METLIN IDNot Available
PubChem Compound643460
PDB IDNot Available
ChEBI ID38358
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1068981
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.