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Showing NP-Card for (Z)-6-Tetradecene-1,3-diyne-5,8-diol (NP0049280)

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Record Information
Version2.0
Created at2022-03-17 21:09:56 UTC
Updated at2022-03-17 21:09:56 UTC
NP-MRD IDNP0049280
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-6-Tetradecene-1,3-diyne-5,8-diol
Description(Z)-6-Tetradecene-1,3-diyne-5,8-diol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms (Z)-6-Tetradecene-1,3-diyne-5,8-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (Z)-6-Tetradecene-1,3-diyne-5,8-diol has been detected, but not quantified in, garden tomato. This could make (Z)-6-tetradecene-1,3-diyne-5,8-diol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049280 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)


  Mrv0541 05061310462D          

 16 15  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  3  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
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3D MOL for NP0049280 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

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3D SDF for NP0049280 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

  Mrv0541 05061310462D          

 16 15  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  3  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(O)\C=C/C(O)C#CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3/b12-11-

> <INCHI_KEY>
AGXXOOILRXZQTH-QXMHVHEDSA-N

> <FORMULA>
C14H20O2

> <MOLECULAR_WEIGHT>
220.3074

> <EXACT_MASS>
220.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.81793446158204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-tetradec-6-en-1,3-diyne-5,8-diol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.7976027829999994

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.907095334394207

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.07020182230741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.849281816927241

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
68.03280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-tetradec-6-en-1,3-diyne-5,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049280 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)
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PDB for NP0049280 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.957  -1.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.623  -1.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.289  -0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.956   0.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.622   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.288   0.357   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    8                                                       
CONECT    8    7   10                                                       
CONECT    9    6   13                                                       
CONECT   10    8   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13    9   11   15                                                  
CONECT   14   10   12   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0049280 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)
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SMILES for NP0049280 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)
CCCCCCC(O)\C=C/C(O)C#CC#C
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INCHI for NP0049280 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)
InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3/b12-11-
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SynonymsNot Available
Chemical FormulaC14H20O2
Average Mass220.3074 Da
Monoisotopic Mass220.14633 Da
IUPAC Name(6Z)-tetradec-6-en-1,3-diyne-5,8-diol
Traditional Name(6Z)-tetradec-6-en-1,3-diyne-5,8-diol
CAS Registry Number77769-23-4
SMILES
CCCCCCC(O)\C=C/C(O)C#CC#C
InChI Identifier
InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3/b12-11-
InChI KeyAGXXOOILRXZQTH-QXMHVHEDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum lycopersicumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Secondary alcohol
    • 

  • Acetylide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.95ALOGPS
logP2.8ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.07ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity68.03 m³·mol⁻¹ChemAxon
Polarizability26.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038996  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018484  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129662470  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References