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Showing NP-Card for (2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol (NP0184821)

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Record Information
Version1.0
Created at2022-09-04 00:02:59 UTC
Updated at2022-09-04 00:03:00 UTC
NP-MRD IDNP0184821
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol
Description2,12-Tridecadiene-4,6,8,10-tetrayne-1-ol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. (2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol is found in Bidens squarrosa, Coreopsis nuecensis, Coreopsis verticillata, Dahlia coccinea, Dahlia merckii and Dahlia tubulata. Based on a literature review very few articles have been published on 2,12-Tridecadiene-4,6,8,10-tetrayne-1-ol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0184821 ((2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol)


  Mrv1652309042202032D          

 14 13  0  0  0  0            999 V2000
    5.3625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    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
    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  3  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0184821 ((2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.1690    0.0107   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4850   -1.0510   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -0.9744   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   -0.9028   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.8033   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -0.7122   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -0.5917   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.4782   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.3449   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -0.2220    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910   -0.0637    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781    1.1204    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    1.3321    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326    0.1143    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459   -0.0385   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    0.9225    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -1.9438   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -0.9137    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    1.9630    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402    1.9607    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949    1.8930   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2760   -0.2764   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  3  0
  9  8  1  0
  8  7  3  0
  7  6  1  0
  6  5  3  0
  5  4  1  0
  4  3  3  0
  3  2  1  0
  2  1  2  3
 14 22  1  0
 13 20  1  0
 13 21  1  0
 12 19  1  0
 11 18  1  0
  2 17  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

3D SDF for NP0184821 ((2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol)


  Mrv1652309042202032D          

 14 13  0  0  0  0            999 V2000
    5.3625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    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
    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  3  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC\C=C\C#CC#CC#CC#CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-12,14H,1,13H2/b12-11+

> <INCHI_KEY>
VWCBEKGFBBBSSO-VAWYXSNFSA-N

> <FORMULA>
C13H8O

> <MOLECULAR_WEIGHT>
180.206

> <EXACT_MASS>
180.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.785338149209753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol

> <JCHEM_LOGP>
2.6352644066666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.548792398771493

> <JCHEM_PKA_STRONGEST_BASIC>
-2.558758204777348

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.9962

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0184821 ((2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol)

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PDB for NP0184821 ((2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.010  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.700  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -2.667   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0184821 ((2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol)
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SMILES for NP0184821 ((2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol)
OC\C=C\C#CC#CC#CC#CC=C
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INCHI for NP0184821 ((2e)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol)
InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-12,14H,1,13H2/b12-11+
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H8O
Average Mass180.2060 Da
Monoisotopic Mass180.05751 Da
IUPAC Name(2E)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol
Traditional Name(2E)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol
CAS Registry NumberNot Available
SMILES
OC\C=C\C#CC#CC#CC#CC=C
InChI Identifier
InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-12,14H,1,13H2/b12-11+
InChI KeyVWCBEKGFBBBSSO-VAWYXSNFSA-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
Bidens squarrosaLOTUS Database
Coreopsis nuecensisLOTUS Database
Coreopsis verticillataLOTUS Database
Dahlia coccineaLOTUS Database
Dahlia merckiiLOTUS Database
Dahlia tubulataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentLong-chain fatty alcohols  
Alternative Parents
Substituents
  • Long chain fatty alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP2.64ChemAxon
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity62 m³·mol⁻¹ChemAxon
Polarizability21.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID60705297  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14729085  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]