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Showing NP-Card for (E,E)-2,6-Octadienal (NP0337438)

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Record Information
Version2.0
Created at2024-09-11 10:52:01 UTC
Updated at2024-09-11 10:52:01 UTC
NP-MRD IDNP0337438
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E,E)-2,6-Octadienal
Description(E,E)-2,6-Octadienal, also known as fema 3466, 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)-2,6-octadienal is considered to be a fatty aldehyde lipid molecule (E,E)-2,6-Octadienal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (E,E)-2,6-Octadienal is a green tasting compound. Outside of the human body, (E,E)-2,6-Octadienal has been detected, but not quantified in, fats and oils. This could make (e,e)-2,6-octadienal a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337438 ((E,E)-2,6-Octadienal)


  Mrv0541 02241217262D          

  9  8  0  0  0  0            999 V2000
   -2.8586   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for NP0337438 ((E,E)-2,6-Octadienal)

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3D SDF for NP0337438 ((E,E)-2,6-Octadienal)

  Mrv0541 02241217262D          

  9  8  0  0  0  0            999 V2000
   -2.8586   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\CC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+

> <INCHI_KEY>
CBXNRMOWVZUZQA-BLWKUPHCSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.1803

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.004410393681354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E)-octa-2,6-dienal

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.1773190383333336

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231356240467496

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.5601

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-octa-2,6-dienal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337438 ((E,E)-2,6-Octadienal)
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PDB for NP0337438 ((E,E)-2,6-Octadienal)
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      -5.336  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.002   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.668  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.668  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.002   0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.336  -0.385   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 NP0337438 ((E,E)-2,6-Octadienal)
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SMILES for NP0337438 ((E,E)-2,6-Octadienal)
C\C=C\CC\C=C\C=O
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INCHI for NP0337438 ((E,E)-2,6-Octadienal)
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+
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Synonyms
ValueSource
(2E,6E)-2,6-OctadienalHMDB
2,6-trans,trans-OctadienalHMDB
FEMA 3466HMDB
trans,trans-2,6-OctadienalHMDB
Chemical FormulaC8H12O
Average Mass124.1803 Da
Monoisotopic Mass124.08882 Da
IUPAC Name(2E,6E)-octa-2,6-dienal
Traditional Name(2E,6E)-octa-2,6-dienal
CAS Registry NumberNot Available
SMILES
C\C=C\CC\C=C\C=O
InChI Identifier
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+
InChI KeyCBXNRMOWVZUZQA-BLWKUPHCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.62ALOGPS
logP2.18ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.56 m³·mol⁻¹ChemAxon
Polarizability15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039844  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019498  
KNApSAcK IDNot Available
Chemspider ID4896467  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6365761  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available