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Showing metabocard for Ethyl-3-hexanoate (HMDB0059908)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:36:09 UTC
Update Date2022-03-07 03:17:38 UTC
HMDB IDHMDB0059908
Secondary Accession Numbers
  • HMDB59908
Metabolite Identification
Common NameEthyl-3-hexanoate
DescriptionEthyl-3-hexanoate, also known as ethyl hex-3-enoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl-3-hexanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563865989
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059908 (Ethyl-3-hexanoate)

61312
  Mrv0541 02241223102D          

 10  9  0  0  0  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  3  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0059908 (Ethyl-3-hexanoate)

HMDB0059908
     RDKit          3D
Ethyl-3-hexanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.7693   -0.6846    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    0.0757    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.6796    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    0.5424   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    1.1745   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.0948   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.0907   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.3544   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.7434   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.1533   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -1.1299    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.0519   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -1.4355   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.7990    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.6859    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    1.2515    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.0162   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    1.6956    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    1.9253   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.3201   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.4601   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.9310   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    0.4307   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.5753   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0059908 (Ethyl-3-hexanoate)

61312
  Mrv0541 02241223102D          

 10  9  0  0  0  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  3  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059908

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3

> <INCHI_KEY>
VTSFIPHRNAESED-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.25241728072705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl hex-3-enoate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.951676481666666

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.078807425976818

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.7079

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexenoic acid, ethyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059908 (Ethyl-3-hexanoate)

HMDB0059908
     RDKit          3D
Ethyl-3-hexanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.7693   -0.6846    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    0.0757    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.6796    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    0.5424   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    1.1745   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.0948   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.0907   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.3544   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.7434   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.1533   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -1.1299    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.0519   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -1.4355   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.7990    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.6859    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    1.2515    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.0162   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    1.6956    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    1.9253   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.3201   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.4601   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.9310   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    0.4307   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.5753   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0059908 (Ethyl-3-hexanoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 61312                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.748   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
CONECT    1    7    8                                                       
CONECT    2    7                                                            
CONECT    3    5    7                                                       
CONECT    4    6    9                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    2    3                                                  
CONECT    8    1   10                                                       
CONECT    9    4                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0059908 (Ethyl-3-hexanoate)

COMPND    HMDB0059908
HETATM    1  C1  UNL     1       3.769  -0.685   0.071  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.285   0.076   1.306  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.956   0.680   1.034  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.339   0.542  -0.125  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.016   1.175  -0.320  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.960   0.095  -0.629  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.578  -1.091  -0.679  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.303   0.354  -0.867  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.149  -0.743  -1.152  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.547  -0.153  -1.366  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.755  -1.130   0.243  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.781   0.052  -0.769  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.991  -1.436  -0.176  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.034   0.799   1.662  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.154  -0.686   2.106  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.488   1.252   1.824  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.753  -0.016  -0.956  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.274   1.696   0.609  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.017   1.925  -1.139  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.816  -1.320  -2.039  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.192  -1.460  -0.310  1.00  0.00           H  
HETATM   22  H12 UNL     1      -5.299  -0.931  -1.543  1.00  0.00           H  
HETATM   23  H13 UNL     1      -4.767   0.431  -0.442  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.453   0.575  -2.191  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   20   21
CONECT   10   22   23   24
END
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SMILES for HMDB0059908 (Ethyl-3-hexanoate)

CCOC(=O)CC=CCC
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INCHI for HMDB0059908 (Ethyl-3-hexanoate)

InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl-3-hexanoic acidGenerator
Ethyl (e)-hex-3-enoateHMDB
Ethyl hex-3-enoateHMDB
Ethyl 3-hexenoic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Nameethyl hex-3-enoate
Traditional Name3-hexenoic acid, ethyl ester
CAS Registry NumberNot Available
SMILES
CCOC(=O)CC=CCC
InChI Identifier
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3
InChI KeyVTSFIPHRNAESED-UHFFFAOYSA-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
  • 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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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 LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID55250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61312
PDB IDNot Available
ChEBI ID87560
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.