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Showing NP-Card for (Z,Z)-3,6-Dodecadien-1-ol (NP0335611)

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Record Information
Version2.0
Created at2024-09-11 02:24:37 UTC
Updated at2024-09-11 02:24:37 UTC
NP-MRD IDNP0335611
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z,Z)-3,6-Dodecadien-1-ol
Description(Z,Z)-3,6-Dodecadien-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,Z)-3,6-dodecadien-1-ol is considered to be a fatty alcohol lipid molecule (Z,Z)-3,6-Dodecadien-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (Z,Z)-3,6-Dodecadien-1-ol has been detected, but not quantified in, herbs and spices and tea. This could make (Z,Z)-3,6-dodecadien-1-ol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335611 ((Z,Z)-3,6-Dodecadien-1-ol)


  Mrv0541 05061305432D          

 13 12  0  0  0  0            999 V2000
   -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  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
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3D MOL for NP0335611 ((Z,Z)-3,6-Dodecadien-1-ol)

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3D SDF for NP0335611 ((Z,Z)-3,6-Dodecadien-1-ol)

  Mrv0541 05061305432D          

 13 12  0  0  0  0            999 V2000
   -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  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C\C=C\CCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3/b7-6+,10-9+

> <INCHI_KEY>
WVTVMLXNKUWGBH-AVQMFFATSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.126155089788387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,6E)-dodeca-3,6-dien-1-ol

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.6380279526666652

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791784312952686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.015073541514494

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.176100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6E)-dodeca-3,6-dien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335611 ((Z,Z)-3,6-Dodecadien-1-ol)
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PDB for NP0335611 ((Z,Z)-3,6-Dodecadien-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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.312   5.954   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.646   6.724   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.646   8.264   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   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Download
3D PDB for NP0335611 ((Z,Z)-3,6-Dodecadien-1-ol)
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SMILES for NP0335611 ((Z,Z)-3,6-Dodecadien-1-ol)
CCCCC\C=C\C\C=C\CCO
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INCHI for NP0335611 ((Z,Z)-3,6-Dodecadien-1-ol)
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3/b7-6+,10-9+
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H22O
Average Mass182.3025 Da
Monoisotopic Mass182.16707 Da
IUPAC Name(3E,6E)-dodeca-3,6-dien-1-ol
Traditional Name(3E,6E)-dodeca-3,6-dien-1-ol
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C\C=C\CCO
InChI Identifier
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3/b7-6+,10-9+
InChI KeyWVTVMLXNKUWGBH-AVQMFFATSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP4.68ALOGPS
logP3.64ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.18 m³·mol⁻¹ChemAxon
Polarizability23.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031102  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003109  
KNApSAcK IDNot Available
Chemspider ID13950635  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12352610  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References