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Showing NP-Card for N-Ethyl trans-2-cis-6-nonadienamide (NP0338440)

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Record Information
Version2.0
Created at2024-09-11 15:29:34 UTC
Updated at2024-09-11 15:29:34 UTC
NP-MRD IDNP0338440
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Ethyl trans-2-cis-6-nonadienamide
DescriptionN-Ethyl trans-2-cis-6-nonadienamide, also known as atrazine, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, N-ethyl trans-2-cis-6-nonadienamide is considered to be a fatty amide lipid molecule. N-Ethyl trans-2-cis-6-nonadienamide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. N-Ethyl trans-2-cis-6-nonadienamide is a meaty and spicy tasting compound. Outside of the human body, N-Ethyl trans-2-cis-6-nonadienamide is found, on average, in the highest concentration within milk (cow). This could make N-ethyl trans-2-cis-6-nonadienamide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338440 (N-Ethyl trans-2-cis-6-nonadienamide)


  Mrv0541 02241221002D          

 13 12  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0338440 (N-Ethyl trans-2-cis-6-nonadienamide)

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3D SDF for NP0338440 (N-Ethyl trans-2-cis-6-nonadienamide)

  Mrv0541 02241221002D          

 13 12  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCNC(=O)\C=C\CC\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,12,13)/b6-5-,10-9+

> <INCHI_KEY>
ARSJQOAYGVNWEK-MLCWLASSSA-N

> <FORMULA>
C11H19NO

> <MOLECULAR_WEIGHT>
181.2747

> <EXACT_MASS>
181.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.07931807485034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6Z)-N-ethylnona-2,6-dienamide

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.554045362333333

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.5542756170676

> <JCHEM_PKA_STRONGEST_BASIC>
1.7672190193222603

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
58.554

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z)-N-ethylnona-2,6-dienamide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338440 (N-Ethyl trans-2-cis-6-nonadienamide)
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PDB for NP0338440 (N-Ethyl trans-2-cis-6-nonadienamide)
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  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.461  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.461  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.795  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.128  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.462  -1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0338440 (N-Ethyl trans-2-cis-6-nonadienamide)
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SMILES for NP0338440 (N-Ethyl trans-2-cis-6-nonadienamide)
CCNC(=O)\C=C\CC\C=C/CC
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INCHI for NP0338440 (N-Ethyl trans-2-cis-6-nonadienamide)
InChI=1S/C11H19NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,12,13)/b6-5-,10-9+
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Synonyms
ValueSource
AtrazineHMDB
Chemical FormulaC11H19NO
Average Mass181.2747 Da
Monoisotopic Mass181.14666 Da
IUPAC Name(2E,6Z)-N-ethylnona-2,6-dienamide
Traditional Name(2E,6Z)-N-ethylnona-2,6-dienamide
CAS Registry NumberNot Available
SMILES
CCNC(=O)\C=C\CC\C=C/CC
InChI Identifier
InChI=1S/C11H19NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,12,13)/b6-5-,10-9+
InChI KeyARSJQOAYGVNWEK-MLCWLASSSA-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 n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentN-acyl amines  
Alternative Parents
Substituents
  • N-acyl-amine
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
logP3.25ALOGPS
logP2.55ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)16.55ChemAxon
pKa (Strongest Basic)1.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.55 m³·mol⁻¹ChemAxon
Polarizability22.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032273  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009402  
KNApSAcK IDNot Available
Chemspider ID9484852  
KEGG Compound IDC06551  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11309884  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available