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Showing metabocard for Dodecanol (HMDB0011626)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (5) Show 5 proteinsXML
enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-01-30 09:54:29 UTC
Update Date2023-02-21 17:17:31 UTC
HMDB IDHMDB0011626
Secondary Accession Numbers
  • HMDB11626
Metabolite Identification
Common NameDodecanol
DescriptionDodecanol, also known by its IUPAC name 1-dodecanol or dodecan-1-ol, and by its trivial name dodecyl alcohol and lauryl alcohol, is a fatty alcohol. Dodecanol is a colourless, water insoluble solid with a melting point of 24 °C and boiling point of 259 °C. It has a floral odor. Dodecanol can be obtained from palm kernel or coconut oil fatty acids and methyl esters by reduction.
Structure
Data?1676999851
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011626 (Dodecanol)


  Mrv1652304272018512D          

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    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  1  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
M  END
Download

3D MOL for HMDB0011626 (Dodecanol)

HMDB0011626
     RDKit          3D
Dodecanol
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.9389    0.3440   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.0232    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.0650    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.8473    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.6256   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.5125   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.6417   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    0.7973   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.4252   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.2243   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    0.9275   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.7026    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.4623    1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.4840   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    1.3341   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    0.4461   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.1626    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    0.9484    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.1786    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -2.0683    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.6489    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.0835    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.3797   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.3681   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.4883   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -0.4393   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4485    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.5747   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    1.7143   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.9540   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.6370    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -1.2887   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.1724   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.0539   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.8654   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.0164   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    1.5604    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7033    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.2893    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
M  END
Download

3D SDF for HMDB0011626 (Dodecanol)


  Mrv1652304272018512D          

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    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  1  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
M  END
> <DATABASE_ID>
HMDB0011626

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

> <INCHI_KEY>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

> <FORMULA>
C12H26O

> <MOLECULAR_WEIGHT>
186.3342

> <EXACT_MASS>
186.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.859642681042505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecan-1-ol

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.3618712660000005

> <ALOGPS_LOGS>
-4.86

> <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>
58.9429

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-dodecanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0011626 (Dodecanol)

HMDB0011626
     RDKit          3D
Dodecanol
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.9389    0.3440   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.0232    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.0650    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.8473    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.6256   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.5125   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.6417   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    0.7973   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.4252   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.2243   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    0.9275   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.7026    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.4623    1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.4840   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    1.3341   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    0.4461   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.1626    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    0.9484    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.1786    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -2.0683    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.6489    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.0835    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.3797   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.3681   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.4883   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -0.4393   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4485    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.5747   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    1.7143   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.9540   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.6370    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -1.2887   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.1724   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.0539   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.8654   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.0164   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    1.5604    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7033    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.2893    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
M  END
Download

PDB for HMDB0011626 (Dodecanol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.005   0.000   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 HMDB0011626 (Dodecanol)

COMPND    HMDB0011626
HETATM    1  C1  UNL     1      -4.939   0.344  -0.826  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.628   0.023   0.597  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.639  -1.065   0.828  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.264  -0.847   0.335  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.034  -0.626  -1.101  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.514  -0.512  -1.350  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.047   0.642  -0.575  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.534   0.797  -0.860  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.306  -0.425  -0.469  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.769  -0.224  -0.768  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.340   0.928  -0.018  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.173   0.703   1.486  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.839  -0.462   1.824  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.627  -0.484  -1.493  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.554   1.334  -1.166  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.059   0.446  -0.988  1.00  0.00           H  
HETATM   17  H4  UNL     1      -5.599  -0.163   1.122  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.236   0.948   1.131  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.565  -1.179   1.960  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.057  -2.068   0.527  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.547  -1.649   0.672  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.874   0.083   0.875  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.428  -1.380  -1.781  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.467   0.368  -1.421  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.052  -1.488  -1.014  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.290  -0.439  -2.425  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.003   0.449   0.539  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.506   1.575  -0.768  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.926   1.714  -0.366  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.695   0.954  -1.963  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.132  -0.637   0.609  1.00  0.00           H  
HETATM   32  H19 UNL     1       1.901  -1.289  -1.082  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.340  -1.172  -0.583  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.913  -0.054  -1.876  1.00  0.00           H  
HETATM   35  H22 UNL     1       3.874   1.865  -0.358  1.00  0.00           H  
HETATM   36  H23 UNL     1       5.448   1.016  -0.240  1.00  0.00           H  
HETATM   37  H24 UNL     1       4.730   1.560   1.962  1.00  0.00           H  
HETATM   38  H25 UNL     1       3.111   0.703   1.769  1.00  0.00           H  
HETATM   39  H26 UNL     1       5.801  -0.289   1.761  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   39
END
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SMILES for HMDB0011626 (Dodecanol)

CCCCCCCCCCCCO
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INCHI for HMDB0011626 (Dodecanol)

InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-DodecanolChEBI
1-HydroxydodecaneChEBI
Dodecyl alcoholChEBI
DodecylalcoholChEBI
Lauroyl alcoholChEBI
Lauryl alcoholChEBI
N-Dodecan-1-olChEBI
N-Lauryl alcoholChEBI
Undecyl carbinolChEBI
1-Dodecanol (acd/name 4.0)HMDB
1-Dodecyl alcoholHMDB
Alcohol C-12HMDB
Alfol 12HMDB
CO-1214S1-DodecanolHMDB
Dodecan-1-olHMDB
Dodecanol-1HMDB
Duodecyl alcoholHMDB
Dytol J-68HMDB
Epal 12HMDB
Exxal 12HMDB
Fatty alcoholHMDB
HydroxydodecaneHMDB
Karukoru 20HMDB
Lauric alcoholHMDB
Laurinic alcoholHMDB
Lauryl 24HMDB
Lipocol LHMDB
LorolHMDB
Lorol 11HMDB
Lorol 5HMDB
Lorol 7HMDB
Lorol C12HMDB
Lorol C12-C14HMDB
Lorol C8-C10 specialHMDB
Lorol specialHMDB
N-DodecanolHMDB
N-Dodecyl alcoholHMDB
Philcohol 1200HMDB
PisolHMDB
Sipol L12HMDB
Siponol 25HMDB
Siponol L5HMDB
Alcohol, laurylHMDB
Alcohol, N-dodecylHMDB
N Dodecyl alcoholHMDB
1 DodecanolHMDB
Alcohol, dodecylHMDB
DodecanolMeSH
Chemical FormulaC12H26O
Average Molecular Weight186.3342
Monoisotopic Molecular Weight186.198365454
IUPAC Namedodecan-1-ol
Traditional Name1-dodecanol
CAS Registry Number112-53-8
SMILES
CCCCCCCCCCCCO
InChI Identifier
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
InChI KeyLQZZUXJYWNFBMV-UHFFFAOYSA-N
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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point24 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0Not Available
LogP5.13HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0026 g/LALOGPS
logP5.36ALOGPS
logP4.36ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.94 m³·mol⁻¹ChemAxon
Polarizability25.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.53831661259
DarkChem[M-H]-145.58831661259
DeepCCS[M+H]+150.87330932474
DeepCCS[M-H]-147.26330932474
DeepCCS[M-2H]-184.58730932474
DeepCCS[M+Na]+160.03430932474
AllCCS[M+H]+149.732859911
AllCCS[M+H-H2O]+146.032859911
AllCCS[M+NH4]+153.132859911
AllCCS[M+Na]+154.132859911
AllCCS[M-H]-152.032859911
AllCCS[M+Na-2H]-153.432859911
AllCCS[M+HCOO]-155.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DodecanolCCCCCCCCCCCCO1982.4Standard polar33892256
DodecanolCCCCCCCCCCCCO1471.9Standard non polar33892256
DodecanolCCCCCCCCCCCCO1475.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dodecanol,1TMS,isomer #1CCCCCCCCCCCCO[Si](C)(C)C1573.8Semi standard non polar33892256
Dodecanol,1TBDMS,isomer #1CCCCCCCCCCCCO[Si](C)(C)C(C)(C)C1788.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dodecanol EI-B (Non-derivatized)splash10-0a4l-9000000000-0265898e793080c75dbb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecanol GC-EI-TOF (Non-derivatized)splash10-0f77-8940000000-2abf487d7e89251137ef2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecanol EI-B (Non-derivatized)splash10-0a4l-9000000000-0265898e793080c75dbb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecanol GC-EI-TOF (Non-derivatized)splash10-0f77-8940000000-2abf487d7e89251137ef2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-06sd-9400000000-0681b7adc8cc9fd058b22016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9410000000-3be1f4eaef8864e627842017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 10V, Positive-QTOFsplash10-014r-0900000000-b353a8cde4c2b94724542015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 20V, Positive-QTOFsplash10-014i-4900000000-d1156f91488d7ad627022015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 40V, Positive-QTOFsplash10-052f-9200000000-faaf592e90d4e52568092015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 10V, Negative-QTOFsplash10-000i-0900000000-1df3af150cb9112108462015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 20V, Negative-QTOFsplash10-000i-0900000000-672c4115ccf8141edd0e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 40V, Negative-QTOFsplash10-05mx-9800000000-241b553367aa990c7d8a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 10V, Negative-QTOFsplash10-000i-0900000000-8beace172044857b51842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 20V, Negative-QTOFsplash10-000i-0900000000-ecedb7c9fabda3f671c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 40V, Negative-QTOFsplash10-0abl-9700000000-6b6d1aed073a3e1bf7552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 10V, Positive-QTOFsplash10-059i-9200000000-549932eca7a6f43070b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 20V, Positive-QTOFsplash10-0a4i-9000000000-db132380640001bc6d9a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanol 40V, Positive-QTOFsplash10-052f-9000000000-eed549326da02bf14f6e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06894
Phenol Explorer Compound IDNot Available
FooDB IDFDB030246
KNApSAcK IDC00030152
Chemspider ID7901
KEGG Compound IDC02277
BioCyc IDCPD-7867
BiGG IDNot Available
Wikipedia LinkDodecanol
METLIN IDNot Available
PubChem Compound8193
PDB IDNot Available
ChEBI ID28878
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Alkyldihydroxyacetonephosphate synthase, peroxisomal
General function:
Involved in catalytic activity
Specific function:
1-acyl-glycerone 3-phosphate + a long-chain alcohol = an alkyl-glycerone 3-phosphate + a long-chain acid anion
Gene Name:
AGPS
Uniprot ID:
O00116
Molecular weight:
72911.2
Enzyme Details
2. Fatty acyl-CoA reductase 1
General function:
Involved in catalytic activity
Specific function:
Catalyzes the reduction of saturated fatty acyl-CoA with chain length C16 or C18 to fatty alcohols.
Gene Name:
FAR1
Uniprot ID:
Q8WVX9
Molecular weight:
59356.25
Enzyme Details
3. Fatty acyl-CoA reductase 2
General function:
Involved in catalytic activity
Specific function:
Catalyzes the reduction of fatty acyl-CoA to fatty alcohols. The preferred substrates are C16, C18, C18:1 and C18:2 but low activity can be observed with C10-C14 substrates.
Gene Name:
FAR2
Uniprot ID:
Q96K12
Molecular weight:
59437.92
Enzyme Details
4. Acyl-CoA wax alcohol acyltransferase 1
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has a preference for arachidyl alcohol as well as decyl alcohol, demonstrating its relatively poor activity using saturated long chain alcohols (C16, C18, and C20).
Gene Name:
AWAT1
Uniprot ID:
Q58HT5
Molecular weight:
37758.815
Enzyme Details
5. Acyl-CoA wax alcohol acyltransferase 2
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has no activity using decyl alcohol and significantly prefers the C16 and C18 alcohols. May also have 2-acylglycerol O-acyltransferase (MGAT) and acyl-CoA:retinol acyltransferase (ARAT) activities, to catalyze the synthesis of diacylglycerols and retinyl esters; however this activity is unclear in vivo.
Gene Name:
AWAT2
Uniprot ID:
Q6E213
Molecular weight:
38093.25