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Showing NP-Card for trideca-2,10,12-trien-4,6,8-triyn-1-ol (NP0154822)

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Record Information
Version2.0
Created at2022-09-02 11:47:16 UTC
Updated at2022-09-02 11:47:16 UTC
NP-MRD IDNP0154822
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrideca-2,10,12-trien-4,6,8-triyn-1-ol
DescriptionTrideca-2,10,12-trien-4,6,8-triyn-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. trideca-2,10,12-trien-4,6,8-triyn-1-ol is found in Carlina acanthifolia, Carlina diae, Cosmos sulphureus, Dahlia merckii, Dahlia sherffii and Dahlia tubulata. Trideca-2,10,12-trien-4,6,8-triyn-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0154822 (trideca-2,10,12-trien-4,6,8-triyn-1-ol)


  Mrv1533004171500082D          

 14 13  0  0  0  0            999 V2000
    5.7750    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for NP0154822 (trideca-2,10,12-trien-4,6,8-triyn-1-ol)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.4419   -1.4525   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485   -0.6334    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    0.6142    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    1.4345    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    1.1146    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    0.8604    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    0.5852    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    0.3705    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.1423   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -0.0318   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -0.2138   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850    0.4518    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6243    0.2411   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454   -0.7009   -1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -1.1904   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086   -2.3740   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180   -0.8718   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.8615    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    2.3583    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445   -0.9262   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    1.1498    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -0.1003    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0196    1.2093   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6226   -1.1883   -1.1881 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  2  0
  3  2  1  0
  2  1  2  0
 14 24  1  0
 13 22  1  0
 13 23  1  0
 12 21  1  0
 11 20  1  0
  4 19  1  0
  3 18  1  0
  2 17  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

3D SDF for NP0154822 (trideca-2,10,12-trien-4,6,8-triyn-1-ol)


  Mrv1533004171500082D          

 14 13  0  0  0  0            999 V2000
    5.7750    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0154822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC=CC#CC#CC#CC=CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-12,14H,1,13H2

> <INCHI_KEY>
OHERCADPJNOCBH-UHFFFAOYSA-N

> <FORMULA>
C13H10O

> <MOLECULAR_WEIGHT>
182.222

> <EXACT_MASS>
182.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.348433855432308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trideca-2,10,12-trien-4,6,8-triyn-1-ol

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.6886360853333326

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.54903776635459

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5586508809965025

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
63.751400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trideca-2,10,12-trien-4,6,8-triyn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0154822 (trideca-2,10,12-trien-4,6,8-triyn-1-ol)

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PDB for NP0154822 (trideca-2,10,12-trien-4,6,8-triyn-1-ol)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      10.780  10.669   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.240  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470   9.336   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  C   UNK     0       0.000  -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   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 NP0154822 (trideca-2,10,12-trien-4,6,8-triyn-1-ol)
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SMILES for NP0154822 (trideca-2,10,12-trien-4,6,8-triyn-1-ol)
OCC=CC#CC#CC#CC=CC=C
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INCHI for NP0154822 (trideca-2,10,12-trien-4,6,8-triyn-1-ol)
InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-12,14H,1,13H2
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SynonymsNot Available
Chemical FormulaC13H10O
Average Mass182.2220 Da
Monoisotopic Mass182.07316 Da
IUPAC Nametrideca-2,10,12-trien-4,6,8-triyn-1-ol
Traditional Nametrideca-2,10,12-trien-4,6,8-triyn-1-ol
CAS Registry NumberNot Available
SMILES
OCC=CC#CC#CC#CC=CC=C
InChI Identifier
InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-12,14H,1,13H2
InChI KeyOHERCADPJNOCBH-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
Carlina acanthifoliaLOTUS Database
Carlina diaeLOTUS Database
Cosmos sulphureusLOTUS Database
Dahlia merckiiLOTUS Database
Dahlia sherffiiLOTUS 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
logP3.36ALOGPS
logP2.69ChemAxon
logS-4.2ALOGPS
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
Refractivity63.75 m³·mol⁻¹ChemAxon
Polarizability22.35 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71357358  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]