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Showing NP-Card for PA-789-80 (NP0022088)

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Record Information
Version2.0
Created at2021-01-06 07:18:27 UTC
Updated at2021-07-15 17:38:06 UTC
NP-MRD IDNP0022088
Secondary Accession NumbersNone
Natural Product Identification
Common NamePA-789-80
Provided ByNPAtlasNPAtlas Logo
Description PA-789-80 is found in Marasmius and Mycetinis alliaceus. Based on a literature review very few articles have been published on hepta-1,2-dien-4,6-diyne.
Structure
Data?1624507015
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022088 (PA-789-80)


  Mrv1652306242105203D          

 11 10  0  0  0  0            999 V2000
    3.8322   -1.1533    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.6234    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.0007    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    0.5560    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.2143    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.5363    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.2072    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -1.6234    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    2.2235    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -0.7466    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.1769   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
Download

3D MOL for NP0022088 (PA-789-80)

     RDKit          3D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.8322   -1.1533    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.6234    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.0007    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    0.5560    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.2143    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.5363    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.2072    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -1.6234    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    2.2235    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -0.7466    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.1769   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  1  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
M  END
Download

3D SDF for NP0022088 (PA-789-80)


  Mrv1652306242105203D          

 11 10  0  0  0  0            999 V2000
    3.8322   -1.1533    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.6234    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.0007    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    0.5560    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.2143    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.5363    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.2072    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -1.6234    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    2.2235    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -0.7466    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.1769   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C#CC#CC([H])=C=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H4/c1-3-5-7-6-4-2/h1,6H,2H2

> <INCHI_KEY>
VHKNCABIZFFKCD-UHFFFAOYSA-N

> <FORMULA>
C7H4

> <MOLECULAR_WEIGHT>
88.109

> <EXACT_MASS>
88.031300129

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.416584017400789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hepta-1,2-dien-4,6-diyne

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.8416238046666664

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.557

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hepta-1,2-dien-4,6-diyne

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0022088 (PA-789-80)

     RDKit          3D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.8322   -1.1533    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.6234    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.0007    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    0.5560    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.2143    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.5363    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.2072    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -1.6234    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    2.2235    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -0.7466    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.1769   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  1  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
M  END
Download

PDB for NP0022088 (PA-789-80)

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.832  -1.153   0.260  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.753  -0.623   0.353  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.489   0.001   0.454  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.399   0.556   0.545  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.837   1.214   0.657  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.904   0.536   0.365  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.937  -0.207   0.051  0.00  0.00           C+0
HETATM    8  H   UNK     0       4.796  -1.623   0.170  0.00  0.00           H+0
HETATM    9  H   UNK     0      -1.016   2.224   0.957  0.00  0.00           H+0
HETATM   10  H   UNK     0      -3.357  -0.747   0.863  0.00  0.00           H+0
HETATM   11  H   UNK     0      -3.218  -0.177  -0.966  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6   10   11                                                  
CONECT    8    1                                                            
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for NP0022088 (PA-789-80)

Download
SMILES for NP0022088 (PA-789-80)
[H]C#CC#CC([H])=C=C([H])[H]
Download
INCHI for NP0022088 (PA-789-80)
InChI=1S/C7H4/c1-3-5-7-6-4-2/h1,6H,2H2
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC7H4
Average Mass88.1090 Da
Monoisotopic Mass88.03130 Da
IUPAC Namehepta-1,2-dien-4,6-diyne
Traditional Namehepta-1,2-dien-4,6-diyne
CAS Registry NumberNot Available
SMILES
C=C=CC#CC#C
InChI Identifier
InChI=1S/C7H4/c1-3-5-7-6-4-2/h1,6H,2H2
InChI KeyVHKNCABIZFFKCD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
MarasmiusNPAtlas
Mycetinis alliaceusLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP2.33ALOGPS
logP1.84ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.56 m³·mol⁻¹ChemAxon
Polarizability10.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA017570  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24771108  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12670019  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References