Showing NP-Card for (Z)-2-Decene-4,6,8-triyn-1-ol (NP0046092)

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Record Information
Version2.0
Created at2022-03-17 19:48:15 UTC
Updated at2022-03-17 19:48:15 UTC
NP-MRD IDNP0046092
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-2-Decene-4,6,8-triyn-1-ol
Description(Z)-2-Decene-4,6,8-triyn-1-ol 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. Thus, (Z)-2-decene-4,6,8-triyn-1-ol is considered to be a fatty alcohol lipid molecule (Z)-2-Decene-4,6,8-triyn-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (Z)-2-Decene-4,6,8-triyn-1-ol has been detected, but not quantified in, mushrooms. This could make (Z)-2-decene-4,6,8-triyn-1-ol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046092 ((Z)-2-Decene-4,6,8-triyn-1-ol)

  Mrv0541 05061305392D          

 11 10  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for NP0046092 ((Z)-2-Decene-4,6,8-triyn-1-ol)

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3D SDF for NP0046092 ((Z)-2-Decene-4,6,8-triyn-1-ol)
  Mrv0541 05061305392D          

 11 10  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#CC#C\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+

> <INCHI_KEY>
JTVVPVMSFPTJLN-CMDGGOBGSA-N

> <FORMULA>
C10H8O

> <MOLECULAR_WEIGHT>
144.1699

> <EXACT_MASS>
144.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.4695432820845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-dec-2-en-4,6,8-triyn-1-ol

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.0208397333333328

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.549170150266495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5585929762734345

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.78770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-dec-2-en-4,6,8-triyn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046092 ((Z)-2-Decene-4,6,8-triyn-1-ol)
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PDB for NP0046092 ((Z)-2-Decene-4,6,8-triyn-1-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       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+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                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0046092 ((Z)-2-Decene-4,6,8-triyn-1-ol)
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SMILES for NP0046092 ((Z)-2-Decene-4,6,8-triyn-1-ol)
CC#CC#CC#C\C=C\CO
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INCHI for NP0046092 ((Z)-2-Decene-4,6,8-triyn-1-ol)
InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H8O
Average Mass144.1699 Da
Monoisotopic Mass144.05751 Da
IUPAC Name(2E)-dec-2-en-4,6,8-triyn-1-ol
Traditional Name(2E)-dec-2-en-4,6,8-triyn-1-ol
CAS Registry Number6071-46-1
SMILES
CC#CC#CC#C\C=C\CO
InChI Identifier
InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+
InChI KeyJTVVPVMSFPTJLN-CMDGGOBGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatusFooDB
    • 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
    • 

  • 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
logP2.76ALOGPS
logP2.02ChemAxon
logS-3.8ALOGPS
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 Count4ChemAxon
Refractivity48.79 m³·mol⁻¹ChemAxon
Polarizability17.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031001  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002989  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6365178  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available