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Showing metabocard for 2-Ethyl-2-heptenal (HMDB0037150)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:42 UTC
Update Date2023-02-21 17:25:39 UTC
HMDB IDHMDB0037150
Secondary Accession Numbers
  • HMDB37150
Metabolite Identification
Common Name2-Ethyl-2-heptenal
Description2-Ethyl-2-heptenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Ethyl-2-heptenal is a green and sharp tasting compound. 2-Ethyl-2-heptenal has been detected, but not quantified in, fruits and nuts. This could make 2-ethyl-2-heptenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-2-heptenal.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037150 (2-Ethyl-2-heptenal)

  Mrv0541 02241218162D          

 10  9  0  0  0  0            999 V2000
   -2.4965    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0037150 (2-Ethyl-2-heptenal)

HMDB0037150
     RDKit          3D
2-Ethyl-2-heptenal
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.9605    0.8091    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.0147   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.5462    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.3687   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    0.0289   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -0.7700    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.0908    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -2.7525    1.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.2925    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    1.0968   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    0.5211    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.5410    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222    1.8941    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -0.1245   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.0446    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.5515   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.6570    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.3725   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -0.3084   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    1.0049   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -2.5614    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.3785    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   -0.9754   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    1.8277    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.1200   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041    1.4564   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  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
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0037150 (2-Ethyl-2-heptenal)

  Mrv0541 02241218162D          

 10  9  0  0  0  0            999 V2000
   -2.4965    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037150

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7-

> <INCHI_KEY>
RKQKOUYEJBHOFR-CLFYSBASSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.544016169698004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-ethylhept-2-enal

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.9347911843333336

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.24631828368689

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.800599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-ethylhept-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037150 (2-Ethyl-2-heptenal)

HMDB0037150
     RDKit          3D
2-Ethyl-2-heptenal
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.9605    0.8091    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.0147   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.5462    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.3687   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    0.0289   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -0.7700    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.0908    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -2.7525    1.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.2925    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    1.0968   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    0.5211    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.5410    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222    1.8941    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -0.1245   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.0446    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.5515   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.6570    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.3725   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -0.3084   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    1.0049   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -2.5614    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.3785    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   -0.9754   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    1.8277    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.1200   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041    1.4564   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  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
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0037150 (2-Ethyl-2-heptenal)

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      -4.660   1.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.325   0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.998   1.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.664   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.664   1.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.998   0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.325   1.537   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.998  -0.769   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.664  -1.537   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.660   0.769   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   10                                                       
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0037150 (2-Ethyl-2-heptenal)

COMPND    HMDB0037150
HETATM    1  C1  UNL     1       3.961   0.809   0.612  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.913  -0.015  -0.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.510   0.546   0.146  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.559  -0.369  -0.598  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.834   0.029  -0.483  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.738  -0.770   0.047  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.456  -2.091   0.560  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.437  -2.752   1.047  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.167  -0.293   0.136  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.342   1.097  -0.426  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.947   0.521   0.168  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.033   0.541   1.691  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.822   1.894   0.498  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.119  -0.124  -1.164  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.971  -1.045   0.354  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.507   1.551  -0.324  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.272   0.657   1.199  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.724  -1.373  -0.205  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.855  -0.308  -1.674  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.195   1.005  -0.831  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.498  -2.561   0.566  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.501  -0.378   1.177  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.785  -0.975  -0.470  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.739   1.828   0.162  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.095   1.120  -1.490  1.00  0.00           H  
HETATM   26  H16 UNL     1      -4.404   1.456  -0.257  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6   20
CONECT    6    7    9
CONECT    7    8    8   21
CONECT    9   10   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0037150 (2-Ethyl-2-heptenal)

CCCC\C=C(\CC)C=O
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INCHI for HMDB0037150 (2-Ethyl-2-heptenal)

InChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethyl-3-butylacroleinHMDB
alpha-Ethyl-beta-butylacroleinHMDB
FEMA 2438HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(2Z)-2-ethylhept-2-enal
Traditional Name(2Z)-2-ethylhept-2-enal
CAS Registry Number10031-88-6
SMILES
CCCC\C=C(\CC)C=O
InChI Identifier
InChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7-
InChI KeyRKQKOUYEJBHOFR-CLFYSBASSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point55.00 to 60.00 °C. @ 4.00 mm HgThe Good Scents Company Information System
Water Solubility183.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.228 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB016145
KNApSAcK IDC00056314
Chemspider ID10701919
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21947120
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022681
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .