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Showing NP-Card for decadienal (NP0277525)

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Record Information
Version2.0
Created at2022-09-09 02:11:48 UTC
Updated at2022-09-09 02:11:48 UTC
NP-MRD IDNP0277525
Secondary Accession NumbersNone
Natural Product Identification
Common Namedecadienal
DescriptionTrans,trans-2,4-decadienal 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, trans,trans-2,4-decadienal is considered to be a fatty aldehyde lipid molecule. Trans,trans-2,4-decadienal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Trans,trans-2,4-decadienal may be a unique S. decadienal is found in Agaricus bisporus, Anthemis aciphylla, Teucrium polium, Thalassiosira rotula and Vaccinium vitis-idaea. Cerevisiae (yeast) metabolite.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0277525 (decadienal)


  Mrv0541 02241223132D          

 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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 O   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  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0277525 (decadienal)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.2107    0.0873   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.7368    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -0.1674    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -0.7234   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.6297   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -0.8043    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -0.5858   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.2096    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    0.8798    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    1.7126    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037    1.7818    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    0.8488   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -0.6289    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -0.4380   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.2414    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    1.5855   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.4177    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.0091    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.0897   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -1.2617   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -2.0007   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -2.4468    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.3261    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -1.1119   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.1719   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.1126    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    2.2584    2.1036 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

3D SDF for NP0277525 (decadienal)


  Mrv0541 02241223132D          

 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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 O   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  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0277525

> <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-BLHCBFLLSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.176089859452958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-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>
(E,E)-2,4-decadienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0277525 (decadienal)

Download
PDB for NP0277525 (decadienal)
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      -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       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.646   3.644   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 NP0277525 (decadienal)
Download
SMILES for NP0277525 (decadienal)
CCCCC\C=C\C=C\C=O
Download
INCHI for NP0277525 (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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View in JSmol
Synonyms
ValueSource
(E)ChEMBL
(e)-24-DecacienalChEMBL
Chemical FormulaC10H16O
Average Mass152.2334 Da
Monoisotopic Mass152.12012 Da
IUPAC Name(2E,4E)-deca-2,4-dienal
Traditional Name(E,E)-2,4-decadienal
CAS Registry NumberNot Available
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-BLHCBFLLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusLOTUS Database
Anthemis aciphyllaLOTUS Database
Teucrium poliumLOTUS Database
Thalassiosira rotulaLOTUS Database
Vaccinium vitis-idaeaLOTUS Database
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
Polarizability19.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link(E,E)-2,4-Decadienal  
METLIN IDNot Available
PubChem Compound5283349  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]