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Showing metabocard for (E,E)-2,4-Octadienal (HMDB0031686)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:50 UTC
Update Date2023-02-21 17:21:11 UTC
HMDB IDHMDB0031686
Secondary Accession Numbers
  • HMDB31686
Metabolite Identification
Common Name(E,E)-2,4-Octadienal
Description(E,E)-2,4-Octadienal 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. Thus, (e,e)-2,4-octadienal is considered to be a fatty aldehyde (E,E)-2,4-Octadienal is a cucumber, fatty, and green tasting compound (E,E)-2,4-Octadienal has been detected, but not quantified in, several different foods, such as cocoa and cocoa products, herbal tea, black tea, cereals and cereal products, and teas (Camellia sinensis). This could make (e,e)-2,4-octadienal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E,E)-2,4-Octadienal.
Structure
Data?1677000071
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031686 ((E,E)-2,4-Octadienal)

  Mrv0541 05061306042D          

  9  8  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
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3D MOL for HMDB0031686 ((E,E)-2,4-Octadienal)

HMDB0031686
     RDKit          3D
(E,E)-2,4-Octadienal
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4267   -0.5447   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.4100   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.2145    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    0.4278    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.1206    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    0.3755    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    0.0471   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    0.2873    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    0.8063    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -1.4082   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.3522   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -0.6460   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    0.1590   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -1.4490   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    1.1655    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.4760    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    0.8780    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -0.3305   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    0.8250    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.4129   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.0186   -0.4483 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
M  END
Download

3D SDF for HMDB0031686 ((E,E)-2,4-Octadienal)

  Mrv0541 05061306042D          

  9  8  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031686

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+

> <INCHI_KEY>
DVVATNQISMINCX-YTXTXJHMSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.1803

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.050520826939916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-octa-2,4-dienal

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.1773190383333336

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.136414489236656

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.5601

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-octa-2,4-dienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031686 ((E,E)-2,4-Octadienal)

HMDB0031686
     RDKit          3D
(E,E)-2,4-Octadienal
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4267   -0.5447   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.4100   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.2145    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    0.4278    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.1206    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    0.3755    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    0.0471   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    0.2873    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    0.8063    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -1.4082   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.3522   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -0.6460   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    0.1590   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -1.4490   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    1.1655    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.4760    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    0.8780    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -0.3305   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    0.8250    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.4129   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.0186   -0.4483 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0031686 ((E,E)-2,4-Octadienal)

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       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031686 ((E,E)-2,4-Octadienal)

COMPND    HMDB0031686
HETATM    1  C1  UNL     1       3.427  -0.545  -1.096  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.909  -0.410  -0.903  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.697   0.214   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.303   0.428   0.806  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.750   0.121   0.072  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.103   0.375   0.535  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.113   0.047  -0.243  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.471   0.287   0.188  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.706   0.806   1.297  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.728  -1.408  -0.467  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.870   0.352  -0.618  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.694  -0.646  -2.150  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.533   0.159  -1.748  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.523  -1.449  -0.934  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.251   1.166   0.538  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.147  -0.476   1.198  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.098   0.878   1.769  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.545  -0.331  -0.892  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.264   0.825   1.498  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.926  -0.413  -1.227  1.00  0.00           H  
HETATM   21  H12 UNL     1      -5.300   0.019  -0.448  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   21
END
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SMILES for HMDB0031686 ((E,E)-2,4-Octadienal)

CCC\C=C\C=C\C=O
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INCHI for HMDB0031686 ((E,E)-2,4-Octadienal)

InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E,4E)-2,4-OctadienalHMDB
(2E,4E)-Octa-2,4-dienalHMDB
(e)-2,(e)-4-OctadienalHMDB
(e,e)-2,4-Octadien-1-alHMDB
(e,e)-Octa-2,4-dienalHMDB
FEMA 3721HMDB
trans,trans-2,4-OctadienalHMDB
trans,trans-Octa-2,4-dienalHMDB
2E,4E-OctadienalMeSH, HMDB
2,4-OctadienalMeSH, HMDB
Chemical FormulaC8H12O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
IUPAC Name(2E,4E)-octa-2,4-dienal
Traditional Name(2E,4E)-octa-2,4-dienal
CAS Registry Number30361-28-5
SMILES
CCC\C=C\C=C\C=O
InChI Identifier
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+
InChI KeyDVVATNQISMINCX-YTXTXJHMSA-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point67.00 °C. @ 0.40 mm HgThe Good Scents Company Information System
Water Solubility951.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.400 (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 IDFDB008349
KNApSAcK IDNot Available
Chemspider ID4446450
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283329
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1453591
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.. .