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Showing NP-Card for (3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol (NP0286179)

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Record Information
Version2.0
Created at2022-09-09 14:38:58 UTC
Updated at2022-09-09 14:38:59 UTC
NP-MRD IDNP0286179
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol
Description(3Z,6R,7R,9Z,12Z)-6-chloropentadeca-3,9,12-trien-1-yn-7-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. (3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol is found in Laurencia dendroidea. Based on a literature review very few articles have been published on (3Z,6R,7R,9Z,12Z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0286179 ((3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol)


  Mrv1652309092216382D          

 17 16  0  0  1  0            999 V2000
    1.2375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for NP0286179 ((3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol)

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3D SDF for NP0286179 ((3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol)

  Mrv1652309092216382D          

 17 16  0  0  1  0            999 V2000
    1.2375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286179

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21ClO/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-15,17H,3,8,12-13H2,1H3/b7-5-,10-6-,11-9-/t14-,15-/m1/s1

> <INCHI_KEY>
XZSYLSQFUHFUBD-DJUMBGJCSA-N

> <FORMULA>
C15H21ClO

> <MOLECULAR_WEIGHT>
252.78

> <EXACT_MASS>
252.128093

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.437200390753834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,6R,7R,9Z,12Z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol

> <JCHEM_LOGP>
4.132305865999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.053299282623453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2128868937805013

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
78.7106

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,6R,7R,9Z,12Z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0286179 ((3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol)
Download
PDB for NP0286179 ((3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310   1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.357   0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       2.310   0.206   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.644  -3.644   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.978   2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.645   3.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.645   4.826   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0286179 ((3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol)
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SMILES for NP0286179 ((3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol)
CC\C=C/C\C=C/C[C@@H](O)[C@H](Cl)C\C=C/C#C
Download
INCHI for NP0286179 ((3z,6r,7r,9z,12z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol)
InChI=1S/C15H21ClO/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-15,17H,3,8,12-13H2,1H3/b7-5-,10-6-,11-9-/t14-,15-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H21ClO
Average Mass252.7800 Da
Monoisotopic Mass252.12809 Da
IUPAC Name(3Z,6R,7R,9Z,12Z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol
Traditional Name(3Z,6R,7R,9Z,12Z)-6-chloropentadeca-3,9,12-trien-1-yn-7-ol
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C[C@@H](O)[C@H](Cl)C\C=C/C#C
InChI Identifier
InChI=1S/C15H21ClO/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-15,17H,3,8,12-13H2,1H3/b7-5-,10-6-,11-9-/t14-,15-/m1/s1
InChI KeyXZSYLSQFUHFUBD-DJUMBGJCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Laurencia dendroideaLOTUS 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
    • 

  • Acetylide
    • 

  • 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
logP4.13ChemAxon
pKa (Strongest Acidic)14.05ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity78.71 m³·mol⁻¹ChemAxon
Polarizability28.44 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 Compound162938535  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]