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Showing NP-Card for 2,4-Decadienal (NP0048549)

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Record Information
Version2.0
Created at2022-03-17 20:58:13 UTC
Updated at2022-03-17 20:58:13 UTC
NP-MRD IDNP0048549
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Decadienal
Description(E,E)-2,4-Decadienal, also known as (e,e)-deca-2,4-dienal or deca-2(e),4(e)-dienal, 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-decadienal is considered to be a fatty aldehyde lipid molecule (E,E)-2,4-Decadienal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (E,E)-2,4-Decadienal is a fat, fatty, and fried tasting compound. Outside of the human body, (E,E)-2,4-Decadienal has been detected, but not quantified in, tortilla chips. This could make (e,e)-2,4-decadienal a potential biomarker for the consumption of these foods. It has been used as aroma in the EU, but use restrictions apply until the required data have been submitted. At lower concentration, it has the odor of citrus, orange or grapefruit. In an isolated state, it smells of deep fat flavor, characteristic of chicken aroma (at 10ppm). 2,4-Decadienal is found in Anthemis aciphylla, Anthemis aciphylla BOISS.var.discoidea BOISS, Centaurea atropurpurea, Centaurea orientalis, Dioscerea alata, Ganoderma lucidum , Phagnalon sordidum, Prunus armeniaca L. (K604-19,K113-40,K33-81) , Prunus armeniaca L. (K604-19,K113-40) , Prunus salcina Lindl. (Blackamber), Salvia sclarea , Santalum album , Spongiporus leucomallellus (Murril) and Tipuana tipu. It might be carcinogenic.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048549 (2,4-Decadienal)


  Mrv0541 05061309132D          

 11 10  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    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  1  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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
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3D MOL for NP0048549 (2,4-Decadienal)

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3D SDF for NP0048549 (2,4-Decadienal)

  Mrv0541 05061309132D          

 11 10  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    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  1  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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6-,9-8+

> <INCHI_KEY>
JZQKTMZYLHNFPL-NMMTYZSQSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.760553189196962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z)-deca-2,4-dienal

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.0664563683333332

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.136441134641078

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.7621

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z)-deca-2,4-dienal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048549 (2,4-Decadienal)
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PDB for NP0048549 (2,4-Decadienal)
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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978   2.516   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.312   3.286   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   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0048549 (2,4-Decadienal)
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SMILES for NP0048549 (2,4-Decadienal)
CCCCC\C=C/C=C/C=O
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INCHI for NP0048549 (2,4-Decadienal)
InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6-,9-8+
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Synonyms
ValueSource
(e)-2,(e)-4-DecadienalHMDB
(e,e)-2,4-DecadecenalHMDB
(e,e)-2,4-Decadien-1-alHMDB
(e,e)-2,4-DecanedienalHMDB
(e,e)-Deca-2,4-dienalHMDB
2,4-trans,trans-DecadienalHMDB
2-trans,4-trans-DecadienalHMDB
2E,4E-DecadienalHMDB
Deca-2(e),4(e)-dienalHMDB
FEMA 3135HMDB
trans-2, trans-4-DecadienalHMDB
Chemical FormulaC10H16O
Average Mass152.2334 Da
Monoisotopic Mass152.12012 Da
IUPAC Name(2E,4Z)-deca-2,4-dienal
Traditional Name(2E,4Z)-deca-2,4-dienal
CAS Registry Number2363-88-4
SMILES
CCCCC\C=C/C=C/C=O
InChI Identifier
InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6-,9-8+
InChI KeyJZQKTMZYLHNFPL-NMMTYZSQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anthemis aciphyllaLOTUS Database
Anthemis aciphylla BOISS.var.discoidea BOISSPlant
Carthamus tinctoriusFooDB
Centaurea atropurpureaPlant
Centaurea orientalisPlant
Dioscerea alata-
Ganoderma lucidumFungi
Mentha aquaticaFooDB
Phagnalon sordidumPlant
Prunus armeniaca L. (K604-19,K113-40,K33-81)Plant
Prunus armeniaca L. (K604-19,K113-40)Plant
Prunus salcina Lindl. (Blackamber)Plant
Pyrus pyrifoliaFooDB
    • Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
Salvia sclareaPlant
Santalum albumPlant
Spongiporus leucomallellus (Murril)-
Tipuana tipuPlant
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
logP3.81ALOGPS
logP3.07ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.76 m³·mol⁻¹ChemAxon
Polarizability18.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036598  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015512  
KNApSAcK IDC00029997  
Chemspider ID4932505  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link(E,E)-2,4-Decadienal  
METLIN IDNot Available
PubChem Compound6427087  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available