Showing NP-Card for 1-Hexadecenol (NP0047225)

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Record Information
Version2.0
Created at2022-03-17 20:36:39 UTC
Updated at2022-03-17 20:36:39 UTC
NP-MRD IDNP0047225
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Hexadecenol
Description1-Hexadecenol 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. Thus, 1-hexadecenol is considered to be a fatty alcohol lipid molecule. 1-Hexadecenol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-Hexadecenol has been detected, but not quantified in, garden onions. 1-Hexadecenol is found in Heliothis maritima. This could make 1-hexadecenol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047225 (1-Hexadecenol)

  Mrv0541 02241221032D          

 17 16  0  0  0  0            999 V2000
    4.2355   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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 NP0047225 (1-Hexadecenol)

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3D SDF for NP0047225 (1-Hexadecenol)
  Mrv0541 02241221032D          

 17 16  0  0  0  0            999 V2000
    4.2355   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C/CCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5-

> <INCHI_KEY>
RHVMNRHQWXIJIS-WAYWQWQTSA-N

> <FORMULA>
C16H32O

> <MOLECULAR_WEIGHT>
240.4247

> <EXACT_MASS>
240.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.95889666838234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z)-hexadec-11-en-1-ol

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
5.778224269333334

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
78.46349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hexadecen-1-ol (Z)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047225 (1-Hexadecenol)
Download
PDB for NP0047225 (1-Hexadecenol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.906 -10.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.573  -9.955   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.573  -8.415   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.239  -7.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.239  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.243  -6.105   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   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 NP0047225 (1-Hexadecenol)
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SMILES for NP0047225 (1-Hexadecenol)
CCCC\C=C/CCCCCCCCCCO
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INCHI for NP0047225 (1-Hexadecenol)
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5-
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H32O
Average Mass240.4247 Da
Monoisotopic Mass240.24532 Da
IUPAC Name(11Z)-hexadec-11-en-1-ol
Traditional Name11-hexadecen-1-ol (Z)
CAS Registry NumberNot Available
SMILES
CCCC\C=C/CCCCCCCCCCO
InChI Identifier
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5-
InChI KeyRHVMNRHQWXIJIS-WAYWQWQTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Heliothis maritimaLOTUS 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
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP6.69ALOGPS
logP5.78ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity78.46 m³·mol⁻¹ChemAxon
Polarizability32.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0062168  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007886  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283305  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available