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Showing NP-Card for dodeca-2,4-dienimidic acid (NP0290372)

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Record Information
Version2.0
Created at2022-09-09 21:01:48 UTC
Updated at2022-09-09 21:01:48 UTC
NP-MRD IDNP0290372
Secondary Accession NumbersNone
Natural Product Identification
Common Namedodeca-2,4-dienimidic acid
DescriptionDodeca-2,4-dienimidic acid belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. dodeca-2,4-dienimidic acid is found in Piper sarmentosum. Based on a literature review very few articles have been published on dodeca-2,4-dienimidic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0290372 (dodeca-2,4-dienimidic acid)


  Mrv1652309092223012D          

 14 13  0  0  0  0            999 V2000
    1.0461    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    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
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for NP0290372 (dodeca-2,4-dienimidic acid)

     RDKit          3D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.6393    2.0984    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.3709    1.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    0.2255    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8418   -0.2025    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -0.7617    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -0.6824   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    0.4227   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    0.4118   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -0.7326   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -1.3398   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -0.6106   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.6749    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.1410   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    0.1523    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    0.5991    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7639   -0.9934    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -1.7664    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -1.6179   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    1.3483    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    1.3711   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -0.3793   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -1.5099   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -1.7130    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -2.3484   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -1.3686   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -0.4512   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.5063   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    0.7024    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    1.2005   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    2.1438    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -0.1521    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -0.7780   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    1.6007    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    0.5746   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -0.1363    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 14 31  1  0
 14 32  1  0
 13 29  1  0
 13 30  1  0
 12 27  1  0
 12 28  1  0
 11 25  1  0
 11 26  1  0
 10 23  1  0
 10 24  1  0
  9 21  1  0
  9 22  1  0
  8 20  1  0
  7 19  1  0
  6 18  1  0
  5 17  1  0
  4 16  1  0
  2  1  1  0
M  END
Download

3D SDF for NP0290372 (dodeca-2,4-dienimidic acid)


  Mrv1652309092223012D          

 14 13  0  0  0  0            999 V2000
    1.0461    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    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
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC=CC=CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H2,13,14)

> <INCHI_KEY>
ZJDVIVOFURPUPP-UHFFFAOYSA-N

> <FORMULA>
C12H21NO

> <MOLECULAR_WEIGHT>
195.306

> <EXACT_MASS>
195.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.68619539089366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodeca-2,4-dienimidic acid

> <JCHEM_LOGP>
1.4820792810067602

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5609924994479432

> <JCHEM_PKA_STRONGEST_BASIC>
12.979332704186564

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
73.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dodeca-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0290372 (dodeca-2,4-dienimidic acid)

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PDB for NP0290372 (dodeca-2,4-dienimidic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      16.623   4.977   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      17.957   2.667   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   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0290372 (dodeca-2,4-dienimidic acid)
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SMILES for NP0290372 (dodeca-2,4-dienimidic acid)
CCCCCCCC=CC=CC(O)=N
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INCHI for NP0290372 (dodeca-2,4-dienimidic acid)
InChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H2,13,14)
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Synonyms
ValueSource
Dodeca-2,4-dienimidateGenerator
Chemical FormulaC12H21NO
Average Mass195.3060 Da
Monoisotopic Mass195.16231 Da
IUPAC Namedodeca-2,4-dienimidic acid
Traditional Namedodeca-2,4-dienimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC=CC=CC(O)=N
InChI Identifier
InChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H2,13,14)
InChI KeyZJDVIVOFURPUPP-UHFFFAOYSA-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
Piper sarmentosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentPrimary carboxylic acid amides  
Alternative Parents
Substituents
  • Primary carboxylic acid amide
    • 

  • 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
logP1.48ChemAxon
pKa (Strongest Acidic)1.56ChemAxon
pKa (Strongest Basic)12.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity73.65 m³·mol⁻¹ChemAxon
Polarizability24.69 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57265506  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]