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Showing NP-Card for 1,11-Tridecadiene (NP0046339)

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Record Information
Version2.0
Created at2022-03-17 19:56:27 UTC
Updated at2022-03-17 19:56:27 UTC
NP-MRD IDNP0046339
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,11-Tridecadiene
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046339 (1,11-Tridecadiene)


  Mrv0541 02241220452D          

 13 12  0  0  0  0            999 V2000
    3.5211   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for NP0046339 (1,11-Tridecadiene)

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3D SDF for NP0046339 (1,11-Tridecadiene)

  Mrv0541 02241220452D          

 13 12  0  0  0  0            999 V2000
    3.5211   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1,5,7-13H2,2H3/b6-4+

> <INCHI_KEY>
NJHSLELGHIYEBI-GQCTYLIASA-N

> <FORMULA>
C13H24

> <MOLECULAR_WEIGHT>
180.3297

> <EXACT_MASS>
180.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.292263615413823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11E)-trideca-1,11-diene

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
5.5772089046666675

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.77589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E)-trideca-1,11-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046339 (1,11-Tridecadiene)
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PDB for NP0046339 (1,11-Tridecadiene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.573  -8.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906  -7.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243  -6.105   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   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0046339 (1,11-Tridecadiene)
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SMILES for NP0046339 (1,11-Tridecadiene)
C\C=C\CCCCCCCCC=C
Download
INCHI for NP0046339 (1,11-Tridecadiene)
InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1,5,7-13H2,2H3/b6-4+
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SynonymsNot Available
Chemical FormulaC13H24
Average Mass180.3297 Da
Monoisotopic Mass180.18780 Da
IUPAC Name(11E)-trideca-1,11-diene
Traditional Name(11E)-trideca-1,11-diene
CAS Registry NumberNot Available
SMILES
C\C=C\CCCCCCCCC=C
InChI Identifier
InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1,5,7-13H2,2H3/b6-4+
InChI KeyNJHSLELGHIYEBI-GQCTYLIASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAlkadienes  
Alternative Parents
Substituents
  • Alkadiene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • 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
logP6.53ALOGPS
logP5.58ChemAxon
logS-5.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity62.78 m³·mol⁻¹ChemAxon
Polarizability25.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004058  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363398  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available