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Showing metabocard for Allyl hexenoate (HMDB0038268)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:13 UTC
Update Date2023-02-21 17:26:25 UTC
HMDB IDHMDB0038268
Secondary Accession Numbers
  • HMDB38268
Metabolite Identification
Common NameAllyl hexenoate
DescriptionAllyl hexenoate 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 Allyl hexenoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038268 (Allyl hexenoate)

  Mrv0541 05061310202D          

 11 10  0  0  0  0            999 V2000
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038268 (Allyl hexenoate)

HMDB0038268
     RDKit          3D
Allyl hexenoate
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.8862    0.4859   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.1217    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -1.1943    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -0.9624    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    0.1037   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.8972   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.2742   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -0.5800    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -0.4944    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    0.6952   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    0.7363   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    0.2081   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.2711    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.1539    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -2.1363    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -1.4377   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    1.1078   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.4114    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.5099    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -1.4059    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    0.6025   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    1.5938    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -0.3160   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109    1.3543   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    1.0860    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0038268 (Allyl hexenoate)

  Mrv0541 05061310202D          

 11 10  0  0  0  0            999 V2000
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038268

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h4,6-7H,2-3,5,8H2,1H3/b7-6+

> <INCHI_KEY>
VOLVXFXDLNXTMV-VOTSOKGWSA-N

> <FORMULA>
C9H14O2

> <MOLECULAR_WEIGHT>
154.2063

> <EXACT_MASS>
154.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.56204723242542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl (2E)-hex-2-enoate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.9191968299999997

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8007272305807485

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.098700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl (2E)-hex-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038268 (Allyl hexenoate)

HMDB0038268
     RDKit          3D
Allyl hexenoate
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.8862    0.4859   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.1217    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -1.1943    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -0.9624    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    0.1037   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.8972   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.2742   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -0.5800    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -0.4944    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    0.6952   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    0.7363   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    0.2081   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.2711    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.1539    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -2.1363    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -1.4377   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    1.1078   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.4114    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.5099    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -1.4059    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    0.6025   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    1.5938    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -0.3160   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109    1.3543   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    1.0860    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0038268 (Allyl hexenoate)

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       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.232  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   11                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0038268 (Allyl hexenoate)

COMPND    HMDB0038268
HETATM    1  C1  UNL     1       4.886   0.486  -0.224  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.017  -0.122   0.552  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.176  -1.194   0.019  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.805  -0.962   0.091  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.158   0.104  -0.521  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.870   0.897  -1.175  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.293   0.274  -0.394  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.005  -0.580   0.301  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.462  -0.494   0.486  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.012   0.695  -0.224  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.516   0.736  -0.002  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.993   0.208  -1.253  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.499   1.271   0.174  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.905   0.154   1.590  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.383  -2.136   0.590  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.425  -1.438  -1.045  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.783   1.108  -0.874  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.468  -1.411   0.772  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.765  -0.510   1.553  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.929  -1.406   0.031  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.811   0.603  -1.314  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.512   1.594   0.135  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.869  -0.316  -0.070  1.00  0.00           H  
HETATM   24  H13 UNL     1      -5.011   1.354  -0.767  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.679   1.086   1.035  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   19   20
CONECT   10   11   21   22
CONECT   11   23   24   25
END
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SMILES for HMDB0038268 (Allyl hexenoate)

CCC\C=C\C(=O)OCC=C
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INCHI for HMDB0038268 (Allyl hexenoate)

InChI=1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h4,6-7H,2-3,5,8H2,1H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Allyl hexenoic acidGenerator
Chemical FormulaC9H14O2
Average Molecular Weight154.2063
Monoisotopic Molecular Weight154.099379692
IUPAC Nameprop-2-en-1-yl (2E)-hex-2-enoate
Traditional Nameprop-2-en-1-yl (2E)-hex-2-enoate
CAS Registry NumberNot Available
SMILES
CCC\C=C\C(=O)OCC=C
InChI Identifier
InChI=1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h4,6-7H,2-3,5,8H2,1H3/b7-6+
InChI KeyVOLVXFXDLNXTMV-VOTSOKGWSA-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
  • 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 effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB017565
KNApSAcK IDNot Available
Chemspider ID9986790
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11812127
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .
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