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Showing NP-Card for (2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol (NP0195359)

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Record Information
Version2.0
Created at2022-09-04 13:12:35 UTC
Updated at2022-09-04 13:12:35 UTC
NP-MRD IDNP0195359
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol
Description(2S,3E,11E)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. (2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol is found in Carthamus tinctorius. Based on a literature review very few articles have been published on (2S,3E,11E)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0195359 ((2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol)


  Mrv1652309042215122D          

 15 14  0  0  1  0            999 V2000
    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  2  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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 Cl  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  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  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0195359 ((2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    8.0945   -0.2399   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -0.1480    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564   -0.1076   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -0.0186   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    0.0615   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    0.1605   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    0.2458    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    0.3433    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    0.4332    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    0.5393    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549    0.3319   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433    0.4243   -0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1192    1.4319    0.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3518   -0.8947    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -2.1827   -1.0923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4372    0.6005   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2712   -1.2160   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   -0.2239    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   -0.1107    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -0.1412   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.7914    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    0.0783   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    0.5904   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146    1.1233    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4529   -0.7683   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -1.1040    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  6
 13 24  1  0
 14 25  1  0
 14 26  1  0
M  END
Download

3D SDF for NP0195359 ((2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol)


  Mrv1652309042215122D          

 15 14  0  0  1  0            999 V2000
    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  2  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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 Cl  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  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  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C#CC#CC#C\C=C\[C@H](O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13,15H,12H2,1H3/b3-2+,11-10+/t13-/m0/s1

> <INCHI_KEY>
BWFFGWCCMCLGBQ-BJGIVKRHSA-N

> <FORMULA>
C13H11ClO

> <MOLECULAR_WEIGHT>
218.68

> <EXACT_MASS>
218.0498427

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.02782379838709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3E,11E)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol

> <JCHEM_LOGP>
3.272312320666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.94523962154788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2601521895349563

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.1198

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E,11E)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0195359 ((2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol)

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PDB for NP0195359 ((2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-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       9.240  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   2.667   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -3.080  -2.667   0.000  0.00  0.00          Cl+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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0195359 ((2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol)
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SMILES for NP0195359 ((2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol)
C\C=C\C#CC#CC#C\C=C\[C@H](O)CCl
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INCHI for NP0195359 ((2s,3e,11e)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol)
InChI=1S/C13H11ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13,15H,12H2,1H3/b3-2+,11-10+/t13-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H11ClO
Average Mass218.6800 Da
Monoisotopic Mass218.04984 Da
IUPAC Name(2S,3E,11E)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol
Traditional Name(2S,3E,11E)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol
CAS Registry NumberNot Available
SMILES
C\C=C\C#CC#CC#C\C=C\[C@H](O)CCl
InChI Identifier
InChI=1S/C13H11ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13,15H,12H2,1H3/b3-2+,11-10+/t13-/m0/s1
InChI KeyBWFFGWCCMCLGBQ-BJGIVKRHSA-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
Carthamus tinctoriusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds  
Super ClassOrganohalogen compounds  
ClassHalohydrins  
Sub ClassChlorohydrins  
Direct ParentChlorohydrins  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Chlorohydrin
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organochloride
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • 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
logP3.27ChemAxon
pKa (Strongest Acidic)13.95ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity68.12 m³·mol⁻¹ChemAxon
Polarizability25.03 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 Compound162849708  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]