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Showing NP-Card for oct-6-en-2,4-diynimidic acid (NP0286420)

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Record Information
Version2.0
Created at2022-09-09 14:59:37 UTC
Updated at2022-09-09 14:59:37 UTC
NP-MRD IDNP0286420
Secondary Accession NumbersNone
Natural Product Identification
Common Nameoct-6-en-2,4-diynimidic acid
DescriptionOct-6-en-2,4-diynimidic acid 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). oct-6-en-2,4-diynimidic acid is found in Agrocybe praecox. Based on a literature review very few articles have been published on oct-6-en-2,4-diynimidic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0286420 (oct-6-en-2,4-diynimidic acid)


  Mrv1652309092216592D          

 10  9  0  0  0  0            999 V2000
    4.5375   -0.7145    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
    1.6500   -0.0000    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
    0.0000    0.0000    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 N   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
  2  1  1  4  0  0  0
  2  3  2  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  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0286420 (oct-6-en-2,4-diynimidic acid)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -4.8679   -1.7038    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487   -0.7823    0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.1774    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960    1.3817   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    0.0405    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.0798    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.2191    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.3423    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.4968    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.2447   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    0.1127   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    1.5666   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -1.2103    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.9587   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.3692   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.9057   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.8887    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  3  0
  7  6  1  0
  6  5  3  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 11 15  1  0
 11 16  1  0
 11 17  1  0
 10 14  1  0
  9 13  1  0
  4 12  1  0
  2  1  1  0
M  END
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3D SDF for NP0286420 (oct-6-en-2,4-diynimidic acid)


  Mrv1652309092216592D          

 10  9  0  0  0  0            999 V2000
    4.5375   -0.7145    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
    1.6500   -0.0000    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
    0.0000    0.0000    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 N   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
  2  1  1  4  0  0  0
  2  3  2  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  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286420

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)

> <INCHI_KEY>
KEFOHTQURAOQPL-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.15

> <EXACT_MASS>
133.052763849

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.769411074721761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-6-en-2,4-diynimidic acid

> <JCHEM_LOGP>
0.6968790944591388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.482359830562881

> <JCHEM_PKA_STRONGEST_BASIC>
6.205238878114123

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
52.9256

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
oct-6-en-2,4-diynimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0286420 (oct-6-en-2,4-diynimidic acid)

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PDB for NP0286420 (oct-6-en-2,4-diynimidic 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       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.310   1.334   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   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0286420 (oct-6-en-2,4-diynimidic acid)
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SMILES for NP0286420 (oct-6-en-2,4-diynimidic acid)
CC=CC#CC#CC(O)=N
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INCHI for NP0286420 (oct-6-en-2,4-diynimidic acid)
InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)
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View in JSmol
Synonyms
ValueSource
Oct-6-en-2,4-diynimidateGenerator
Chemical FormulaC8H7NO
Average Mass133.1500 Da
Monoisotopic Mass133.05276 Da
IUPAC Nameoct-6-en-2,4-diynimidic acid
Traditional Nameoct-6-en-2,4-diynimidic acid
CAS Registry NumberNot Available
SMILES
CC=CC#CC#CC(O)=N
InChI Identifier
InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)
InChI KeyKEFOHTQURAOQPL-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
Agrocybe praecoxLOTUS 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
  • 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
logP0.7ChemAxon
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)6.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.93 m³·mol⁻¹ChemAxon
Polarizability14.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound76224647  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]