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Showing NP-Card for 3,6-Undecadienal (NP0046605)

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Record Information
Version1.0
Created at2022-03-17 20:08:37 UTC
Updated at2022-03-17 20:08:37 UTC
NP-MRD IDNP0046605
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,6-Undecadienal
Description2,4-Undecadienal, also known as fema 3422, 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. 2,4-Undecadienal is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2,4-Undecadienal is found, on average, in the highest concentration within corianders. This could make 2,4-undecadienal a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046605 (3,6-Undecadienal)


  Mrv0541 02241218522D          

 12 11  0  0  0  0            999 V2000
   -3.9324   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    0.2059    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for NP0046605 (3,6-Undecadienal)

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3D SDF for NP0046605 (3,6-Undecadienal)

  Mrv0541 02241218522D          

 12 11  0  0  0  0            999 V2000
   -3.9324   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    0.2059    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+

> <INCHI_KEY>
UVIUIIFPIWRILL-XBLVEGMJSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.553155648241365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.5110250333333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1364411378670765

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.363099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046605 (3,6-Undecadienal)
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PDB for NP0046605 (3,6-Undecadienal)
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      -7.340  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.006   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.672  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.337   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.003  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.669   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.666  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.000   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.335  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.669   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.004  -0.384   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.340   0.384   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   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0046605 (3,6-Undecadienal)
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SMILES for NP0046605 (3,6-Undecadienal)
CCCCCC\C=C\C=C\C=O
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INCHI for NP0046605 (3,6-Undecadienal)
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+
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Synonyms
ValueSource
FEMA 3422HMDB
Undeca-2,4-dien-1-alHMDB
Chemical FormulaC11H18O
Average Mass166.2600 Da
Monoisotopic Mass166.13577 Da
IUPAC Name(2E,4E)-undeca-2,4-dienal
Traditional Name(2E,4E)-undeca-2,4-dienal
CAS Registry Number13162-46-4
SMILES
CCCCCC\C=C\C=C\C=O
InChI Identifier
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+
InChI KeyUVIUIIFPIWRILL-XBLVEGMJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coriandrum sativum L.FooDB
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
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
logP4.46ALOGPS
logP3.51ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.36 m³·mol⁻¹ChemAxon
Polarizability21.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031359  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005180  
KNApSAcK IDNot Available
Chemspider ID4519025  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367531  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available