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Showing metabocard for Methyl sorbate (HMDB0029582)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:16 UTC
Update Date2023-02-21 17:18:50 UTC
HMDB IDHMDB0029582
Secondary Accession Numbers
  • HMDB29582
Metabolite Identification
Common NameMethyl sorbate
DescriptionMethyl sorbate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Methyl sorbate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029582 (Methyl sorbate)

  Mrv0541 05061304492D          

  9  8  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    0.0000   -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
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0029582 (Methyl sorbate)

HMDB0029582
     RDKit          3D
Methyl sorbate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -4.0019   -0.3385   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.6423   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    0.3011    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.0667   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    1.0044    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.7881   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    1.7288    0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -0.4036   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.6033   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -1.1783    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -0.1362   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    0.5337    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.5814   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    1.2742    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.8877   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    1.9475    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -1.5653   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.2165   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.5244   -1.7343 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
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0029582 (Methyl sorbate)

  Mrv0541 05061304492D          

  9  8  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    0.0000   -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
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029582

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+

> <INCHI_KEY>
KWKVAGQCDSHWFK-VNKDHWASSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.1531

> <EXACT_MASS>
126.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.075887927266454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E)-hexa-2,4-dienoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.8260253499999997

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7984188384783275

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.052600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029582 (Methyl sorbate)

HMDB0029582
     RDKit          3D
Methyl sorbate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -4.0019   -0.3385   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.6423   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    0.3011    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.0667   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    1.0044    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.7881   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    1.7288    0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -0.4036   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.6033   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -1.1783    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -0.1362   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    0.5337    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.5814   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    1.2742    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.8877   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    1.9475    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -1.5653   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.2165   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.5244   -1.7343 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
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0029582 (Methyl sorbate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   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  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    2    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0029582 (Methyl sorbate)

COMPND    HMDB0029582
HETATM    1  C1  UNL     1      -4.002  -0.339  -0.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.565  -0.642  -0.221  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.682   0.301   0.044  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.235   0.067  -0.137  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.649   1.004   0.127  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.101   0.788  -0.048  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.888   1.729   0.223  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.599  -0.404  -0.494  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.981  -0.603  -0.658  1.00  0.00           C  
HETATM   10  H1  UNL     1      -4.550  -1.178   0.454  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.446  -0.136  -1.021  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.124   0.534   0.622  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.180  -1.581  -0.572  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.992   1.274   0.401  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.128  -0.888  -0.491  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.281   1.948   0.478  1.00  0.00           H  
HETATM   17  H8  UNL     1       4.338  -1.565  -0.234  1.00  0.00           H  
HETATM   18  H9  UNL     1       4.522   0.216  -0.139  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.288  -0.524  -1.734  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3   13
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   17   18   19
END
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SMILES for HMDB0029582 (Methyl sorbate)

COC(=O)\C=C\C=C\C
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INCHI for HMDB0029582 (Methyl sorbate)

InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC7H10O2
Average Molecular Weight126.1531
Monoisotopic Molecular Weight126.068079564
IUPAC Namemethyl (2E,4E)-hexa-2,4-dienoate
Traditional Namemethyl (2E,4E)-hexa-2,4-dienoate
CAS Registry Number689-89-4
SMILES
COC(=O)\C=C\C=C\C
InChI Identifier
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
InChI KeyKWKVAGQCDSHWFK-VNKDHWASSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point5 °CNot Available
Boiling Point180.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2236 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.861 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000739
KNApSAcK IDNot Available
Chemspider ID4481192
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5323650
PDB IDNot Available
ChEBI ID515741
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037591
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.