Np mrd loader

Showing NP-Card for undeca-1,9-dien-5,7-diyne (NP0306285)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-10 22:39:51 UTC
Updated at2022-09-10 22:39:51 UTC
NP-MRD IDNP0306285
Secondary Accession NumbersNone
Natural Product Identification
Common Nameundeca-1,9-dien-5,7-diyne
DescriptionUndeca-1,9-dien-5,7-diyne belongs to the class of organic compounds known as alkatriynes. These are acyclic branched or unbranched hydrocarbons having three triple bonds, with the general formula CnH2n-10. undeca-1,9-dien-5,7-diyne is found in Cineraria erodioides and Cineraria parvifolia. Undeca-1,9-dien-5,7-diyne is possibly neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0306285 (undeca-1,9-dien-5,7-diyne)


  Mrv1533004231517392D          

 11 10  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 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
   -2.4750   -1.4289    0.0000 C   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0306285 (undeca-1,9-dien-5,7-diyne)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -4.7316    1.1289    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.5001    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -0.9436   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -1.7318    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346   -1.2187    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.8110    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -0.3598    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.0044    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    0.4207    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.6091   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588    1.0299   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    2.1566    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852    0.6055    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    1.0355    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -1.0946   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -1.3228   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.5628    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -2.7853    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.5757    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    0.4596   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    1.8164   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    0.1281   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    1.3600    0.0111 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  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 11 21  1  0
 11 22  1  0
 11 23  1  0
 10 20  1  0
  9 19  1  0
  4 17  1  0
  4 18  1  0
  3 15  1  0
  3 16  1  0
  2 14  1  0
  1 12  1  0
  1 13  1  0
M  END
Download

3D SDF for NP0306285 (undeca-1,9-dien-5,7-diyne)


  Mrv1533004231517392D          

 11 10  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 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
   -2.4750   -1.4289    0.0000 C   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0306285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC#CC#CCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H12/c1-3-5-7-9-11-10-8-6-4-2/h3-4,6H,1,5,7H2,2H3

> <INCHI_KEY>
OSXWLNUMOOPEDB-UHFFFAOYSA-N

> <FORMULA>
C11H12

> <MOLECULAR_WEIGHT>
144.217

> <EXACT_MASS>
144.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.74387350974278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
undeca-1,9-dien-5,7-diyne

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.8574849039999997

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.2967

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undeca-1,9-dien-5,7-diyne

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0306285 (undeca-1,9-dien-5,7-diyne)

Download
PDB for NP0306285 (undeca-1,9-dien-5,7-diyne)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         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  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.620  -2.667   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                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

Download
3D PDB for NP0306285 (undeca-1,9-dien-5,7-diyne)
Download
SMILES for NP0306285 (undeca-1,9-dien-5,7-diyne)
CC=CC#CC#CCCC=C
Download
INCHI for NP0306285 (undeca-1,9-dien-5,7-diyne)
InChI=1S/C11H12/c1-3-5-7-9-11-10-8-6-4-2/h3-4,6H,1,5,7H2,2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC11H12
Average Mass144.2170 Da
Monoisotopic Mass144.09390 Da
IUPAC Nameundeca-1,9-dien-5,7-diyne
Traditional Nameundeca-1,9-dien-5,7-diyne
CAS Registry NumberNot Available
SMILES
CC=CC#CC#CCCC=C
InChI Identifier
InChI=1S/C11H12/c1-3-5-7-9-11-10-8-6-4-2/h3-4,6H,1,5,7H2,2H3
InChI KeyOSXWLNUMOOPEDB-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
Cineraria erodioidesLOTUS Database
Cineraria parvifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatriynes. These are acyclic branched or unbranched hydrocarbons having three triple bonds, with the general formula CnH2n-10.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassAcetylenes  
Direct ParentAlkatriynes  
Alternative Parents
Substituents
  • Alkatriyne
    • 

  • Enyne
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Acyclic olefin
    • 

  • 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
logP4.13ALOGPS
logP3.86ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.3 m³·mol⁻¹ChemAxon
Polarizability18.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]