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Showing NP-Card for 8-methylnon-6-enimidic acid (NP0330408)

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Record Information
Version1.0
Created at2022-09-12 15:44:10 UTC
Updated at2022-09-12 15:44:10 UTC
NP-MRD IDNP0330408
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-methylnon-6-enimidic acid
Description6-Nonenamide, 8-methyl-, (E)- belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. It was first documented in 2004 (PMID: 15492017). Based on a literature review a significant number of articles have been published on 6-Nonenamide, 8-methyl-, (E)- (PMID: 36130844) (PMID: 35998494) (PMID: 34554668) (PMID: 33812187) (PMID: 32886307) (PMID: 27485456).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0330408 (8-methylnon-6-enimidic acid)


  Mrv1652309122217442D          

 12 11  0  0  0  0            999 V2000
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for NP0330408 (8-methylnon-6-enimidic acid)

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3D SDF for NP0330408 (8-methylnon-6-enimidic acid)

  Mrv1652309122217442D          

 12 11  0  0  0  0            999 V2000
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C=CCCCCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,11,12)

> <INCHI_KEY>
YXENPUXPUOBZON-UHFFFAOYSA-N

> <FORMULA>
C10H19NO

> <MOLECULAR_WEIGHT>
169.268

> <EXACT_MASS>
169.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.00654222935392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methylnon-6-enimidic acid

> <JCHEM_LOGP>
0.43744703845662114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4765192673293619

> <JCHEM_PKA_STRONGEST_BASIC>
13.906052617998917

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
63.3006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-methylnon-6-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0330408 (8-methylnon-6-enimidic acid)
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PDB for NP0330408 (8-methylnon-6-enimidic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0330408 (8-methylnon-6-enimidic acid)
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SMILES for NP0330408 (8-methylnon-6-enimidic acid)
CC(C)C=CCCCCC(O)=N
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INCHI for NP0330408 (8-methylnon-6-enimidic acid)
InChI=1S/C10H19NO/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,11,12)
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H19NO
Average Mass169.2680 Da
Monoisotopic Mass169.14666 Da
IUPAC Name8-methylnon-6-enimidic acid
Traditional Name8-methylnon-6-enimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)C=CCCCCC(O)=N
InChI Identifier
InChI=1S/C10H19NO/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,11,12)
InChI KeyYXENPUXPUOBZON-UHFFFAOYSA-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 fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentFatty amides  
Alternative Parents
Substituents
  • Fatty amide
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen 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
logP0.44ChemAxon
pKa (Strongest Acidic)0.48ChemAxon
pKa (Strongest Basic)13.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.3 m³·mol⁻¹ChemAxon
Polarizability21.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28687797  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound547889  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844  ] 
  2. Vazquez-Espinosa M, Gonzalez-de-Peredo AV, Espada-Bellido E, Ferreiro-Gonzalez M, Barbero GF, Palma M: The effect of ripening on the capsaicinoids composition of Jeromin pepper (Capsicum annuum L.) at two different stages of plant maturity. Food Chem. 2023 Jan 15;399:133979. doi: 10.1016/j.foodchem.2022.133979. Epub 2022 Aug 19. [PubMed:35998494  ] 
  3. Authors unspecified: Capsaicin. 2006. [PubMed:34554668  ] 
  4. Vazquez-Espinosa M, Gonzalez-de-Peredo AV, Espada-Bellido E, Ferreiro-Gonzalez M, Barbero GF, Palma M: Simultaneous determination by UHPLC-PDA of major capsaicinoids and capsinoids contents in peppers. Food Chem. 2021 Sep 15;356:129688. doi: 10.1016/j.foodchem.2021.129688. Epub 2021 Mar 26. [PubMed:33812187  ] 
  5. Caetano BFR, Tablas MB, Ignoti MG, de Moura NA, Romualdo GR, Barbisan LF, Rodrigues MAM: Capsaicin lacks tumor-promoting effects during colon carcinogenesis in a rat model induced by 1,2-dimethylhydrazine. Environ Sci Pollut Res Int. 2021 Jan;28(2):2457-2467. doi: 10.1007/s11356-020-10683-6. Epub 2020 Sep 4. [PubMed:32886307  ] 
  6. Fokkens W, Hellings P, Segboer C: Capsaicin for Rhinitis. Curr Allergy Asthma Rep. 2016 Aug;16(8):60. doi: 10.1007/s11882-016-0638-1. [PubMed:27485456  ] 
  7. Leela JS, Hemamalini R, Muthu S, Al-Saadi AA: Spectroscopic investigation (FTIR spectrum), NBO, HOMO-LUMO energies, NLO and thermodynamic properties of 8-Methyl-N-vanillyl-6-nonenamideby DFT methods. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jul 5;146:177-86. doi: 10.1016/j.saa.2015.03.027. Epub 2015 Mar 9. [PubMed:25813174  ] 
  8. Kumar P, Deb U, Kaushik MP: Evaluation of oleoresin capsicum of Capsicum frutescenes var. Nagahari containing various percentages of capsaicinoids following inhalation as an active ingredient for tear gas munitions. Inhal Toxicol. 2012 Aug;24(10):659-66. doi: 10.3109/08958378.2012.709547. [PubMed:22906172  ] 
  9. Sumano-Lopez H, Gutierrez-Olvera L, Aguilera-Jimenez R, Gutierrez-Olvera C, Jimenez-Gomez F: Administration of ciprofloxacin and capsaicin in rats to achieve higher maximal serum concentrations. Arzneimittelforschung. 2007;57(5):286-90. doi: 10.1055/s-0031-1296620. [PubMed:17598701  ] 
  10. Dogan MD, Patel S, Rudaya AY, Steiner AA, Szekely M, Romanovsky AA: Lipopolysaccharide fever is initiated via a capsaicin-sensitive mechanism independent of the subtype-1 vanilloid receptor. Br J Pharmacol. 2004 Dec;143(8):1023-32. doi: 10.1038/sj.bjp.0705977. Epub 2004 Oct 18. [PubMed:15492017  ] 
  11. LOTUS database [Link]