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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:56:46 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062733

Secondary Accession Numbers

HMDB62733

Metabolite Identification

Common Name

Tetradecan-2-ol

Description

Tetradecan-2-ol is classified as a member of the Long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Tetradecan-2-ol is considered to be practically insoluble (in water) and relatively neutral

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0062733
     RDKit          3D
Tetradecan-2-ol
 45 44  0  0  0  0  0  0  0  0999 V2000
   -5.2009   -0.3243    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281   -0.6981    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.5198   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.8023   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    1.5229    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.8377    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.6662   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.0184   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.1558   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.8223   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188   -0.0839   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -0.8467   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -0.1468    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034   -0.9662    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    1.1367    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    0.7093    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -0.4337    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -0.9625    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -0.2917    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -1.8143    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -1.2866   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484   -0.9193   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.6998   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    1.4934   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    2.4991   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    1.8494    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.5067    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -0.1603    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    1.6387   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.0044   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.6382    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.9827    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.8140   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -0.8105   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.8734   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -0.8533   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    0.0868    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    0.9155   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -0.8186   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -1.8680    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -0.1254    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -0.8888   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -2.0354    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.6440    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130    1.0916   -0.5458 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
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
M  END


  Mrv1652303231706562D          

 15 14  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062733

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3

> <INCHI_KEY>
BRGJIIMZXMWMCC-UHFFFAOYSA-N

> <FORMULA>
C14H30O

> <MOLECULAR_WEIGHT>
214.393

> <EXACT_MASS>
214.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
29.911594838021358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetradecan-2-ol

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
5.223014955666667

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.683061087845683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252290801762976

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.9627

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tetradecanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062733
     RDKit          3D
Tetradecan-2-ol
 45 44  0  0  0  0  0  0  0  0999 V2000
   -5.2009   -0.3243    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281   -0.6981    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.5198   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.8023   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    1.5229    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.8377    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.6662   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.0184   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.1558   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.8223   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188   -0.0839   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -0.8467   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -0.1468    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034   -0.9662    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    1.1367    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    0.7093    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -0.4337    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -0.9625    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -0.2917    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -1.8143    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -1.2866   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484   -0.9193   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.6998   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    1.4934   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    2.4991   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    1.8494    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.5067    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -0.1603    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    1.6387   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.0044   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.6382    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.9827    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.8140   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -0.8105   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.8734   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -0.8533   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    0.0868    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    0.9155   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -0.8186   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -1.8680    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -0.1254    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -0.8888   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -2.0354    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.6440    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130    1.0916   -0.5458 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
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.887   5.128   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   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0062733
HETATM    1  C1  UNL     1      -5.201  -0.324   1.938  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.628  -0.698   0.557  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.652  -0.520  -0.533  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.105   0.802  -0.826  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.295   1.523   0.167  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.004   0.838   0.563  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.100   0.666  -0.670  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.195  -0.018  -0.272  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.029  -0.156  -1.512  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.353  -0.822  -1.270  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.219  -0.084  -0.289  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.517  -0.847  -0.128  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.434  -0.147   0.853  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.703  -0.966   0.959  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.719   1.137   0.404  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.571   0.709   2.193  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.128  -0.434   2.119  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.690  -0.962   2.723  1.00  0.00           H  
HETATM   19  H4  UNL     1      -6.649  -0.292   0.307  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.837  -1.814   0.604  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.836  -1.287  -0.362  1.00  0.00           H  
HETATM   22  H7  UNL     1      -5.148  -0.919  -1.470  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.465   0.700  -1.755  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.928   1.493  -1.188  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.948   2.499  -0.297  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.805   1.849   1.085  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.475   1.507   1.269  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.127  -0.160   0.968  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.878   1.639  -1.144  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.591  -0.004  -1.412  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.669   0.638   0.489  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.004  -0.983   0.203  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.134   0.814  -1.994  1.00  0.00           H  
HETATM   34  H19 UNL     1       0.462  -0.811  -2.215  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.213  -1.873  -0.947  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.888  -0.853  -2.242  1.00  0.00           H  
HETATM   37  H22 UNL     1       2.733   0.087   0.682  1.00  0.00           H  
HETATM   38  H23 UNL     1       3.484   0.916  -0.699  1.00  0.00           H  
HETATM   39  H24 UNL     1       5.027  -0.819  -1.122  1.00  0.00           H  
HETATM   40  H25 UNL     1       4.302  -1.868   0.192  1.00  0.00           H  
HETATM   41  H26 UNL     1       4.956  -0.125   1.832  1.00  0.00           H  
HETATM   42  H27 UNL     1       7.241  -0.889  -0.023  1.00  0.00           H  
HETATM   43  H28 UNL     1       6.407  -2.035   1.043  1.00  0.00           H  
HETATM   44  H29 UNL     1       7.366  -0.644   1.766  1.00  0.00           H  
HETATM   45  H30 UNL     1       6.013   1.092  -0.546  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   15   41
CONECT   14   42   43   44
CONECT   15   45
END

HMDB0062733
     RDKit          3D
Tetradecan-2-ol
 45 44  0  0  0  0  0  0  0  0999 V2000
   -5.2009   -0.3243    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281   -0.6981    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.5198   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.8023   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    1.5229    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.8377    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.6662   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.0184   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.1558   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.8223   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188   -0.0839   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -0.8467   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -0.1468    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034   -0.9662    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    1.1367    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    0.7093    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -0.4337    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -0.9625    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -0.2917    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -1.8143    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -1.2866   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484   -0.9193   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.6998   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    1.4934   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    2.4991   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    1.8494    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.5067    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -0.1603    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    1.6387   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.0044   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.6382    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.9827    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.8140   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -0.8105   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.8734   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -0.8533   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    0.0868    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    0.9155   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -0.8186   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -1.8680    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -0.1254    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -0.8888   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -2.0354    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.6440    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130    1.0916   -0.5458 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
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Tetradecanol	ChEMBL, HMDB

Chemical Formula

C₁₄H₃₀O

Average Molecular Weight

214.393

Monoisotopic Molecular Weight

214.229665586

IUPAC Name

tetradecan-2-ol

Traditional Name

2-tetradecanol

CAS Registry Number

4706-81-4

SMILES

CCCCCCCCCCCCC(C)O

InChI Identifier

InChI=1S/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3

InChI Key

BRGJIIMZXMWMCC-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:84284 )
fatty alcohol (CHEBI:84284 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062733)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00057 g/l	ALOGPS
LogP	6.00	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6	ALOGPS
logP	5.22	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	67.96 m³·mol⁻¹	ChemAxon
Polarizability	29.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.382	31661259
DarkChem	[M-H]-	154.51	31661259
DeepCCS	[M+H]+	161.266	30932474
DeepCCS	[M-H]-	157.246	30932474
DeepCCS	[M-2H]-	194.975	30932474
DeepCCS	[M+Na]+	170.638	30932474
AllCCS	[M+H]+	162.4	32859911
AllCCS	[M+H-H2O]+	158.9	32859911
AllCCS	[M+NH4]+	165.6	32859911
AllCCS	[M+Na]+	166.6	32859911
AllCCS	[M-H]-	161.0	32859911
AllCCS	[M+Na-2H]-	162.3	32859911
AllCCS	[M+HCOO]-	163.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.36 minutes	32390414
Predicted by Siyang on May 30, 2022	21.0818 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2738.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	661.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	243.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	354.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	477.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	901.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	896.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1896.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	551.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1770.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	693.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	490.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	680.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	567.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetradecan-2-ol	CCCCCCCCCCCCC(C)O	2077.0	Standard polar	33892256
Tetradecan-2-ol	CCCCCCCCCCCCC(C)O	1637.4	Standard non polar	33892256
Tetradecan-2-ol	CCCCCCCCCCCCC(C)O	1617.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetradecan-2-ol,1TMS,isomer #1	CCCCCCCCCCCCC(C)O[Si](C)(C)C	1694.4	Semi standard non polar	33892256
Tetradecan-2-ol,1TBDMS,isomer #1	CCCCCCCCCCCCC(C)O[Si](C)(C)C(C)(C)C	1917.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradecan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9400000000-0abb7b663179c620bc3e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradecan-2-ol GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-8930000000-13e55951f05b192d4dd2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradecan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 10V, Positive-QTOF	splash10-0002-0920000000-a1442c998776616cdaa0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 20V, Positive-QTOF	splash10-0002-3910000000-d4aa1e25c318a58251b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 40V, Positive-QTOF	splash10-052f-9300000000-19c6d95508caf9cbdac0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 10V, Negative-QTOF	splash10-03di-0290000000-2383035d542e9404a7b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 20V, Negative-QTOF	splash10-03dj-0790000000-e9a1328e009bf9721ad9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 40V, Negative-QTOF	splash10-05mk-7900000000-5d3af44161b7e4302213	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 10V, Negative-QTOF	splash10-03di-0090000000-66f23677a88c1ed92476	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 20V, Negative-QTOF	splash10-03di-0090000000-fe4dd1f8f399f0fa3ed8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 40V, Negative-QTOF	splash10-06r6-9520000000-90a98787035d03ae206b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 10V, Positive-QTOF	splash10-066s-9330000000-dc4e8a87b25b4d028333	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 20V, Positive-QTOF	splash10-0abi-9000000000-773f1736e3ba922db98d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecan-2-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-459487e2ae6579d05893	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20831

PDB ID

Not Available

ChEBI ID

84284

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tetradecan-2-ol (HMDB0062733)

MOL for HMDB0062733 (Tetradecan-2-ol)

3D MOL for HMDB0062733 (Tetradecan-2-ol)

3D SDF for HMDB0062733 (Tetradecan-2-ol)

3D-SDF for HMDB0062733 (Tetradecan-2-ol)

PDB for HMDB0062733 (Tetradecan-2-ol)

3D PDB for HMDB0062733 (Tetradecan-2-ol)

SMILES for HMDB0062733 (Tetradecan-2-ol)

INCHI for HMDB0062733 (Tetradecan-2-ol)

Structure for HMDB0062733 (Tetradecan-2-ol)

3D Structure for HMDB0062733 (Tetradecan-2-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra