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Showing NP-Card for (2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid (NP0305768)

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Record Information
Version2.0
Created at2022-09-10 21:50:55 UTC
Updated at2022-09-10 21:50:55 UTC
NP-MRD IDNP0305768
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid
Description(Z)-dec-2-en-6,8-diynoic acid isobutylamide belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). (2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid is found in Acmella oleracea. Based on a literature review very few articles have been published on (z)-dec-2-en-6,8-diynoic acid isobutylamide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0305768 ((2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid)


  Mrv1652309102223502D          

 16 15  0  0  0  0            999 V2000
    5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
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3D MOL for NP0305768 ((2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid)

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3D SDF for NP0305768 ((2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid)

  Mrv1652309102223502D          

 16 15  0  0  0  0            999 V2000
    5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#CCC\C=C/C(O)=NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b11-10-

> <INCHI_KEY>
ZERNNWQXDADXOF-KHPPLWFESA-N

> <FORMULA>
C14H19NO

> <MOLECULAR_WEIGHT>
217.312

> <EXACT_MASS>
217.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.931274234911346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-(2-methylpropyl)dec-2-en-6,8-diynimidic acid

> <JCHEM_LOGP>
3.7357729024335944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.810973319779026

> <JCHEM_PKA_STRONGEST_BASIC>
6.719545361966407

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
70.27850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-(2-methylpropyl)dec-2-en-6,8-diynimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0305768 ((2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid)
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PDB for NP0305768 ((2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0305768 ((2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid)
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SMILES for NP0305768 ((2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid)
CC#CC#CCC\C=C/C(O)=NCC(C)C
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INCHI for NP0305768 ((2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid)
InChI=1S/C14H19NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b11-10-
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Synonyms
ValueSource
(Z)-Dec-2-en-6,8-diynoate isobutylamideGenerator
Chemical FormulaC14H19NO
Average Mass217.3120 Da
Monoisotopic Mass217.14666 Da
IUPAC Name(2Z)-N-(2-methylpropyl)dec-2-en-6,8-diynimidic acid
Traditional Name(2Z)-N-(2-methylpropyl)dec-2-en-6,8-diynimidic acid
CAS Registry NumberNot Available
SMILES
CC#CC#CCC\C=C/C(O)=NCC(C)C
InChI Identifier
InChI=1S/C14H19NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b11-10-
InChI KeyZERNNWQXDADXOF-KHPPLWFESA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acmella oleraceaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboximidic acids and derivatives  
Sub ClassCarboximidic acids  
Direct ParentCarboximidic acids  
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • 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
logP3.74ChemAxon
pKa (Strongest Acidic)4.81ChemAxon
pKa (Strongest Basic)6.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity70.28 m³·mol⁻¹ChemAxon
Polarizability25.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59650592  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129706500  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]