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Showing NP-Card for methyl (2e)-7-cyanohept-2-en-4,6-diynoate (NP0309195)

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Record Information
Version1.0
Created at2022-09-11 03:37:37 UTC
Updated at2022-09-11 03:37:37 UTC
NP-MRD IDNP0309195
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (2e)-7-cyanohept-2-en-4,6-diynoate
DescriptionMethyl (2E)-7-cyanohept-2-en-4,6-diynoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. methyl (2e)-7-cyanohept-2-en-4,6-diynoate is found in Lepista diemii. Based on a literature review very few articles have been published on methyl (2E)-7-cyanohept-2-en-4,6-diynoate.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0309195 (methyl (2e)-7-cyanohept-2-en-4,6-diynoate)


  Mrv1652309112205372D          

 12 11  0  0  0  0            999 V2000
    5.7750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 O   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
   -1.6500   -0.0000    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
Download

3D MOL for NP0309195 (methyl (2e)-7-cyanohept-2-en-4,6-diynoate)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -4.2440    0.4178    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    0.3680    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -0.6139   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -1.4440   -0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -0.6597   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.2425    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    0.1800    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.1444   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    0.1131   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.1047   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483    0.1174   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    0.1458   -0.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    1.3596    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -0.4812    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486    0.4607    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.4329   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.9776    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
M  END
Download

3D SDF for NP0309195 (methyl (2e)-7-cyanohept-2-en-4,6-diynoate)


  Mrv1652309112205372D          

 12 11  0  0  0  0            999 V2000
    5.7750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 O   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
   -1.6500   -0.0000    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0309195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C\C#CC#CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C9H5NO2/c1-12-9(11)7-5-3-2-4-6-8-10/h5,7H,1H3/b7-5+

> <INCHI_KEY>
GGFQWVHFZCYUGM-FNORWQNLSA-N

> <FORMULA>
C9H5NO2

> <MOLECULAR_WEIGHT>
159.144

> <EXACT_MASS>
159.032028405

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.375647202500165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E)-7-cyanohept-2-en-4,6-diynoate

> <JCHEM_LOGP>
1.662805798333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.829866416864653

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
45.55730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-7-cyanohept-2-en-4,6-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0309195 (methyl (2e)-7-cyanohept-2-en-4,6-diynoate)

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PDB for NP0309195 (methyl (2e)-7-cyanohept-2-en-4,6-diynoate)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      10.780  -2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.240  -2.667   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.240  -0.000   0.000  0.00  0.00           O+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       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540  -0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.080  -0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0309195 (methyl (2e)-7-cyanohept-2-en-4,6-diynoate)
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SMILES for NP0309195 (methyl (2e)-7-cyanohept-2-en-4,6-diynoate)
COC(=O)\C=C\C#CC#CC#N
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INCHI for NP0309195 (methyl (2e)-7-cyanohept-2-en-4,6-diynoate)
InChI=1S/C9H5NO2/c1-12-9(11)7-5-3-2-4-6-8-10/h5,7H,1H3/b7-5+
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Synonyms
ValueSource
Methyl (2E)-7-cyanohept-2-en-4,6-diynoic acidGenerator
Chemical FormulaC9H5NO2
Average Mass159.1440 Da
Monoisotopic Mass159.03203 Da
IUPAC Namemethyl (2E)-7-cyanohept-2-en-4,6-diynoate
Traditional Namemethyl (2E)-7-cyanohept-2-en-4,6-diynoate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C\C#CC#CC#N
InChI Identifier
InChI=1S/C9H5NO2/c1-12-9(11)7-5-3-2-4-6-8-10/h5,7H,1H3/b7-5+
InChI KeyGGFQWVHFZCYUGM-FNORWQNLSA-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
Lepista diemiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonitrile
    • 

  • Nitrile
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Cyanide
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen 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
logP1.66ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area50.09 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.56 m³·mol⁻¹ChemAxon
Polarizability16.38 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 ID10229616  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21600180  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]