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Showing NP-Card for (4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol (NP0226531)

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Record Information
Version2.0
Created at2022-09-06 05:36:19 UTC
Updated at2022-09-06 05:36:20 UTC
NP-MRD IDNP0226531
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol
DescriptionGinsenoyne J 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. Ginsenoyne J is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Ginsenoyne J has been detected, but not quantified in, tea. (4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol is found in Panax ginseng. This could make ginsenoyne J a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0226531 ((4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol)


  Mrv0541 05061311472D          

 18 17  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
    8.9052    6.7914    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    5.9664    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
    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
    4.6184    1.8414    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    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
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  3  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
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3D MOL for NP0226531 ((4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol)

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3D SDF for NP0226531 ((4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol)

  Mrv0541 05061311472D          

 18 17  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
    8.9052    6.7914    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    5.9664    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
    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
    4.6184    1.8414    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    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
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  3  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226531

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3/b11-10+,16-15+

> <INCHI_KEY>
AZYMFOSYSFSUMW-QLJIQFCGSA-N

> <FORMULA>
C17H26O

> <MOLECULAR_WEIGHT>
246.3877

> <EXACT_MASS>
246.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21221678607664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,9E)-heptadeca-1,4,9-trien-6-yn-3-ol

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.503364965666668

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.442886172598048

> <JCHEM_PKA_STRONGEST_BASIC>
-2.167681588105614

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
83.0194

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,9E)-heptadeca-1,4,9-trien-6-yn-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0226531 ((4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol)
Download
PDB for NP0226531 ((4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol)
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      16.623  12.677   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  11.137   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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288   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      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.956   6.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.956   8.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.289   8.827   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.289  10.367   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.956  11.137   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   17                                                       
CONECT    5    3    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   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    4   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0226531 ((4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol)
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SMILES for NP0226531 ((4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol)
CCCCCCC\C=C\CC#C\C=C\C(O)C=C
Download
INCHI for NP0226531 ((4e,9e)-heptadeca-1,4,9-trien-6-yn-3-ol)
InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3/b11-10+,16-15+
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H26O
Average Mass246.3877 Da
Monoisotopic Mass246.19837 Da
IUPAC Name(4E,9E)-heptadeca-1,4,9-trien-6-yn-3-ol
Traditional Name(4E,9E)-heptadeca-1,4,9-trien-6-yn-3-ol
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C\CC#C\C=C\C(O)C=C
InChI Identifier
InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3/b11-10+,16-15+
InChI KeyAZYMFOSYSFSUMW-QLJIQFCGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Panax ginsengLOTUS 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
    • 

  • Secondary alcohol
    • 

  • 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
logP5.79ALOGPS
logP5.5ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)16.44ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity83.02 m³·mol⁻¹ChemAxon
Polarizability32.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040373  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020105  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752800  
PDB IDNot Available
ChEBI ID138767  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]