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Showing metabocard for 2-Ethylidenehexanal (HMDB0037152)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:48 UTC
Update Date2023-02-21 17:25:39 UTC
HMDB IDHMDB0037152
Secondary Accession Numbers
  • HMDB37152
Metabolite Identification
Common Name2-Ethylidenehexanal
Description2-Ethylidenehexanal 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-Ethylidenehexanal is a cooked and roasted tasting compound. Based on a literature review very few articles have been published on 2-Ethylidenehexanal.
Structure
Data?1677000339
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037152 (2-Ethylidenehexanal)

  Mrv0541 05061309362D          

  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
    1.2375   -0.7145    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
    0.8250    0.0000    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
   -0.4125   -0.7145    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    0.0000    0.0000 C   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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
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3D MOL for HMDB0037152 (2-Ethylidenehexanal)

HMDB0037152
     RDKit          3D
2-Ethylidenehexanal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3074   -1.4399    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.0311    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.6778   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    2.0680   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    2.7624   -0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.0567    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.0525   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.6282   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    0.1470    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -2.0401   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -1.8915    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.5302    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    0.4137   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    2.5050   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.6672    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.9657    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -0.5755   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    1.0580   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -0.6393   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -1.6365   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -0.0708    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -0.1966    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.2374    0.1123 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0037152 (2-Ethylidenehexanal)

  Mrv0541 05061309362D          

  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
    1.2375   -0.7145    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
    0.8250    0.0000    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
   -0.4125   -0.7145    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    0.0000    0.0000 C   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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037152

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3/b8-4+

> <INCHI_KEY>
RAPHJZMCZKGDSB-XBXARRHUSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.316342672135159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-ethylidenehexanal

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.490222519333334

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.157059986672275

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.1996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-ethylidenehexanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037152 (2-Ethylidenehexanal)

HMDB0037152
     RDKit          3D
2-Ethylidenehexanal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3074   -1.4399    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.0311    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.6778   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    2.0680   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    2.7624   -0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.0567    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.0525   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.6282   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    0.1470    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -2.0401   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -1.8915    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.5302    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    0.4137   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    2.5050   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.6672    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.9657    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -0.5755   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    1.0580   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -0.6393   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -1.6365   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -0.0708    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -0.1966    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.2374    0.1123 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0037152 (2-Ethylidenehexanal)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310   1.334   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    8                                                       
CONECT    7    8    9                                                       
CONECT    8    4    6    7                                                  
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0037152 (2-Ethylidenehexanal)

COMPND    HMDB0037152
HETATM    1  C1  UNL     1      -2.307  -1.440   0.515  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.482  -0.031   0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.387   0.678  -0.127  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.462   2.068  -0.543  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.437   2.762  -0.760  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.070   0.057   0.047  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.764   0.052  -1.207  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.086  -0.628  -0.831  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.772   0.147   0.273  1.00  0.00           C  
HETATM   10  H1  UNL     1      -1.752  -2.040  -0.247  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.309  -1.892   0.599  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.762  -1.530   1.474  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.485   0.414  -0.030  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.440   2.505  -0.665  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.504   0.667   0.800  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.103  -0.966   0.430  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.318  -0.576  -2.000  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.981   1.058  -1.590  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.778  -0.639  -1.692  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.868  -1.637  -0.428  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.348  -0.071   1.268  1.00  0.00           H  
HETATM   22  H13 UNL     1       3.846  -0.197   0.298  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.732   1.237   0.112  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3   13
CONECT    3    4    6
CONECT    4    5    5   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0037152 (2-Ethylidenehexanal)

CCCC\C(=C/C)C=O
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INCHI for HMDB0037152 (2-Ethylidenehexanal)

InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3/b8-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Butyl-2-butenalHMDB
2-Ethylidene-hexanalHMDB
2-EthylidinehexanalHMDB
FEMA 3392HMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(2E)-2-ethylidenehexanal
Traditional Name(2E)-2-ethylidenehexanal
CAS Registry Number25409-08-9
SMILES
CCCC\C(=C/C)C=O
InChI Identifier
InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3/b8-4+
InChI KeyRAPHJZMCZKGDSB-XBXARRHUSA-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 locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point50.00 °C. @ 13.50 mm HgThe Good Scents Company Information System
Water Solubility548.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.718 (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 IDFDB016147
KNApSAcK IDNot Available
Chemspider ID10304630
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463946
PDB IDNot Available
ChEBI ID172020
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013161
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.. .