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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-12 20:33:57 UTC

Update Date

2022-03-07 02:49:18 UTC

HMDB ID

HMDB0003424

Secondary Accession Numbers

HMDB03424

Metabolite Identification

Common Name

1-Hexadecanol

Description

Cetyl alcohol, also known as 1-hexadecanol and palmityl alcohol, is a solid organic compound and a member of the alcohol class of compounds. Its chemical formula is CH3(CH2)15OH. At room temperature, cetyl alcohol takes the form of a waxy white solid or flakes. It belongs to the group of fatty alcohols. With the demise of commercial whaling, cetyl alcohol is no longer primarily produced from whale oil, but instead either as an end-product of the petroleum industry, or produced from vegetable oils such as palm oil and coconut oil. Production of cetyl alcohol from palm oil gives rise to one of its alternative names, palmityl alcohol.

Structure

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

HMDB0003424
     RDKit          3D
1-Hexadecanol
 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.6117    1.7158   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.9066   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    0.9787    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.4569    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -1.0733   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.0355    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    0.2818    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.0229    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.8325   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.9495    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.7881   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.9051   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.5267   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.6256    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.7524    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    1.4999   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278    2.7754   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    2.1716   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    0.6520   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    2.2543   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    1.7608   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    2.9485    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    1.2679    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    1.1504    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.7973    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -0.9793    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -2.1958   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.6756   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.5243    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.6515   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.0105    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.7739   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.4609    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    0.9914    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.4711   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.9035   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.0943    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.3251    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.2879   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.7740   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -2.3012    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.5975   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.1161    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.0627   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -1.1636    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -1.1855   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    0.7175    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.4114    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    0.8982   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    1.6794   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    2.7182   -1.0076 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END

  Mrv1652303202018592D          

 17 16  0  0  0  0            999 V2000
   28.6534  -10.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9392   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2247  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5103   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7960  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0816   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3673  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6528   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9385  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2243   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5098  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7954   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0812  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3667   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6525  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9381   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2236  -10.2584    0.0000 C   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
 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>
HMDB0003424

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

> <INCHI_KEY>
BXWNKGSJHAJOGX-UHFFFAOYSA-N

> <FORMULA>
C16H34O

> <MOLECULAR_WEIGHT>
242.4406

> <EXACT_MASS>
242.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.380659257576646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecan-1-ol

> <ALOGPS_LOGP>
7.17

> <JCHEM_LOGP>
6.140145926

> <ALOGPS_LOGS>
-6.13

> <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>
77.34689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003424
     RDKit          3D
1-Hexadecanol
 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.6117    1.7158   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.9066   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    0.9787    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.4569    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -1.0733   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.0355    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    0.2818    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.0229    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.8325   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.9495    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.7881   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.9051   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.5267   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.6256    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.7524    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    1.4999   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278    2.7754   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    2.1716   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    0.6520   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    2.2543   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    1.7608   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    2.9485    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    1.2679    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    1.1504    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.7973    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -0.9793    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -2.1958   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.6756   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.5243    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.6515   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.0105    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.7739   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.4609    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    0.9914    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.4711   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.9035   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.0943    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.3251    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.2879   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.7740   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -2.3012    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.5975   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.1161    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.0627   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -1.1636    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -1.1855   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    0.7175    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.4114    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    0.8982   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    1.6794   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    2.7182   -1.0076 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  O   UNK     0      53.486 -19.149   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      52.153 -18.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.819 -19.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.486 -18.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.153 -19.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.819 -18.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.486 -19.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.152 -18.379   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.819 -19.149   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.485 -18.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.152 -19.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.818 -18.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.485 -19.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.151 -18.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.818 -19.149   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.484 -18.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.151 -19.149   0.000  0.00  0.00           C+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

COMPND    HMDB0003424
HETATM    1  C1  UNL     1      -6.612   1.716  -0.968  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.366   1.907  -0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.303   0.979   1.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.314  -0.457   0.733  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.321  -1.073  -0.146  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.891  -1.036   0.177  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.195   0.282   0.223  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.731   0.023   0.559  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.009  -0.833  -0.424  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.431  -0.949   0.087  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.269  -1.788  -0.815  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.673  -1.905  -0.291  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.300  -0.527  -0.200  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.730  -0.626   0.315  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.303   0.752   0.407  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.356   1.500  -0.901  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.928   2.775  -0.702  1.00  0.00           O  
HETATM   18  H1  UNL     1      -7.486   2.172  -0.485  1.00  0.00           H  
HETATM   19  H2  UNL     1      -6.771   0.652  -1.234  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.448   2.254  -1.931  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.503   1.761  -0.824  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.360   2.948   0.229  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.523   1.268   1.733  1.00  0.00           H  
HETATM   24  H7  UNL     1      -6.268   1.150   1.659  1.00  0.00           H  
HETATM   25  H8  UNL     1      -6.377  -0.797   0.447  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.233  -0.979   1.757  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.575  -2.196  -0.240  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.415  -0.676  -1.220  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.685  -1.524   1.175  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.324  -1.652  -0.579  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.538   1.011   0.945  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.171   0.774  -0.784  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.639  -0.461   1.560  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.203   0.991   0.616  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.010  -0.471  -1.451  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.366  -1.904  -0.438  1.00  0.00           H  
HETATM   37  H20 UNL     1       1.806   0.094   0.088  1.00  0.00           H  
HETATM   38  H21 UNL     1       1.434  -1.325   1.128  1.00  0.00           H  
HETATM   39  H22 UNL     1       2.369  -1.288  -1.824  1.00  0.00           H  
HETATM   40  H23 UNL     1       1.821  -2.774  -1.050  1.00  0.00           H  
HETATM   41  H24 UNL     1       3.581  -2.301   0.761  1.00  0.00           H  
HETATM   42  H25 UNL     1       4.296  -2.597  -0.862  1.00  0.00           H  
HETATM   43  H26 UNL     1       3.750   0.116   0.512  1.00  0.00           H  
HETATM   44  H27 UNL     1       4.375  -0.063  -1.209  1.00  0.00           H  
HETATM   45  H28 UNL     1       5.792  -1.164   1.265  1.00  0.00           H  
HETATM   46  H29 UNL     1       6.278  -1.186  -0.500  1.00  0.00           H  
HETATM   47  H30 UNL     1       7.317   0.718   0.880  1.00  0.00           H  
HETATM   48  H31 UNL     1       5.712   1.411   1.099  1.00  0.00           H  
HETATM   49  H32 UNL     1       6.931   0.898  -1.629  1.00  0.00           H  
HETATM   50  H33 UNL     1       5.308   1.679  -1.284  1.00  0.00           H  
HETATM   51  H34 UNL     1       7.876   2.718  -1.008  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   51
END

HMDB0003424
     RDKit          3D
1-Hexadecanol
 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.6117    1.7158   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.9066   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    0.9787    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.4569    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -1.0733   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.0355    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    0.2818    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.0229    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.8325   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.9495    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.7881   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.9051   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.5267   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.6256    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.7524    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    1.4999   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278    2.7754   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    2.1716   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    0.6520   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    2.2543   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    1.7608   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    2.9485    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    1.2679    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    1.1504    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.7973    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -0.9793    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -2.1958   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.6756   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.5243    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.6515   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.0105    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.7739   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.4609    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    0.9914    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.4711   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.9035   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.0943    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.3251    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.2879   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.7740   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -2.3012    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.5975   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.1161    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.0627   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -1.1636    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -1.1855   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    0.7175    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.4114    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    0.8982   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    1.6794   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    2.7182   -1.0076 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Cetanol	ChEBI
1-Hexadecyl alcohol	ChEBI
16-Hexadecanol	ChEBI
Cetanol	ChEBI
Cetyl alcohol	ChEBI
Cetylalkohol	ChEBI
Hexadecanol	ChEBI
N-1-Hexadecanol	ChEBI
N-Hexadecyl alcohol	ChEBI
Palmityl alcohol	ChEBI
1-Hexadecyl alc	HMDB
1-Hexanedecanol	HMDB
1-Hydroxyhexadecane	HMDB
Adol	HMDB
Adol 52	HMDB
Adol 52 NF	HMDB
Adol 52nf	HMDB
Adol 54	HMDB
Alcohol C-16	HMDB
Aldol 54	HMDB
Alfol 16	HMDB
Atalco C	HMDB
C16 Alcohol	HMDB
Cachalot C-50	HMDB
Cachalot C-50 NF	HMDB
Cachalot C-51	HMDB
Cachalot C-52	HMDB
Ceraphyl ica	HMDB
Cetaffine	HMDB
Cetal	HMDB
Cetalol ca	HMDB
Cetostearyl alcohol	HMDB
Cetyl alcohol NF	HMDB
Cetylic alcohol	HMDB
Cetylol	HMDB
Crodacol C	HMDB
Crodacol C70	HMDB
Crodacol C95NF	HMDB
Crodacol-cas	HMDB
Crodacol-cat	HMDB
Cyclal cetyl alcohol	HMDB
Dehydag wax 16	HMDB
Dytol F-11	HMDB
Elfacos C	HMDB
Epal 16nf	HMDB
Ethal	HMDB
Ethol	HMDB
Eutanol g16	HMDB
Exxal 16	HMDB
Fancol ca	HMDB
Fatty alcohol	HMDB
Hexadecan-1-ol	HMDB
Hexadecanol NF	HMDB
Hexadecyl alcohol	HMDB
Hyfatol	HMDB
Hyfatol 16	HMDB
Isocetyl alcohol	HMDB
Isohexadecanol	HMDB
Isohexadecyl alcohol	HMDB
Lanette 16	HMDB
Lanol C	HMDB
Lipocol C	HMDB
Lorol 24	HMDB
Lorol C16	HMDB
LorolL 24	HMDB
Loxanol K	HMDB
Loxanol K extra	HMDB
Loxanwachs SK	HMDB
Loxiol VPG 1743	HMDB
Michel xo-150-16	HMDB
Myristyl alcohol	HMDB
N-Cetyl alcohol	HMDB
N-Hexadecan-1-ol	HMDB
N-Hexadecanol	HMDB
Normal primary hexadecyl alcohol	HMDB
Philcohol 1600	HMDB
Product 308	HMDB
Rita ca	HMDB
Siponol CC	HMDB
Siponol wax-a	HMDB
SSD	HMDB
SSD RP	HMDB
Cetyl alcohol, 14C-labeled	HMDB
Cetyl alcohol, aluminum salt	HMDB
1-Hexadecanol	ChEBI

Chemical Formula

C₁₆H₃₄O

Average Molecular Weight

242.4406

Monoisotopic Molecular Weight

242.26096571

IUPAC Name

hexadecan-1-ol

Traditional Name

cetyl alcohol

CAS Registry Number

36653-82-4

SMILES

CCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

InChI Key

BXWNKGSJHAJOGX-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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:16125 )
fatty alcohol 16:0 (CHEBI:16125 )
Fatty alcohols (C00823 )
Fatty alcohols (LMFA05000061 )
a small molecule (CPD-348 )

Ontology

Cellular substructure

Cell

Fibroblast

Fibroblast (HMDB: HMDB0003424)

Fibroblasts (HMDB: HMDB0003424)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)
Urine (HMDB: HMDB0003424)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0003424)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003424)

Source

Exogenous

Exogenous (HMDB: HMDB0003424)

Food

Food (HMDB: HMDB0003424)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Vegetable

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Tuber

Potato (FooDB: FOOD00175)

Leaf vegetable

Rocket salad (ssp.) (FooDB: FOOD00077)

Gourd

Bitter gourd (FooDB: FOOD00115)

Herb and spice

Herb

Soft-necked garlic (FooDB: FOOD00850)

Synthetic

Personal care products

Personal care products (HMDB: HMDB0003424)

Endogenous

Endogenous (HMDB: HMDB0003424)

Plant

Plant (HMDB: HMDB0003424)
Cucurbitaceae (HMDB: HMDB0003424)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Plasmalogen Synthesis (HMDB: HMDB0003424)
Fatty Acid Metabolism (HMDB: HMDB0003424)

Lipid metabolism pathway (HMDB: HMDB0003424)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003424)

Cellular process

Cell signaling (HMDB: HMDB0003424)

Biochemical process

Lipid transport (HMDB: HMDB0003424)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	49.3 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.3e-05 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	7.17	ALOGPS
logP	6.14	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	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	14	ChemAxon
Refractivity	77.35 m³·mol⁻¹	ChemAxon
Polarizability	34.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	163.79	31661259
DarkChem	[M-H]-	164.67	31661259
DeepCCS	[M+H]+	165.208	30932474
DeepCCS	[M-H]-	161.188	30932474
DeepCCS	[M-2H]-	198.933	30932474
DeepCCS	[M+Na]+	174.596	30932474
AllCCS	[M+H]+	169.6	32859911
AllCCS	[M+H-H2O]+	166.3	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.4	32859911
AllCCS	[M-H]-	169.3	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hexadecanol	CCCCCCCCCCCCCCCCO	2430.2	Standard polar	33892256
1-Hexadecanol	CCCCCCCCCCCCCCCCO	1875.1	Standard non polar	33892256
1-Hexadecanol	CCCCCCCCCCCCCCCCO	1885.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hexadecanol,1TMS,isomer #1	CCCCCCCCCCCCCCCCO[Si](C)(C)C	1956.2	Semi standard non polar	33892256
1-Hexadecanol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	2185.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-Hexadecanol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0f72-7931000000-00a8faa3fd4f0c38a405	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Hexadecanol GC-MS (1 TMS)	splash10-0f6t-9531000000-0dc2948d10d835886750	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Hexadecanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-1be6f87af09f0bc4339f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Hexadecanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-83f0c3f9a7d1a2d70b83	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Hexadecanol EI-B (Non-derivatized)	splash10-0a59-9100000000-51d2315e018d6ebbe25d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Hexadecanol GC-EI-TOF (Non-derivatized)	splash10-0f72-7931000000-00a8faa3fd4f0c38a405	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Hexadecanol GC-MS (Non-derivatized)	splash10-0f6t-9531000000-0dc2948d10d835886750	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Hexadecanol GC-EI-TOF (Non-derivatized)	splash10-0f72-9821000000-ee82a405e4a854526b64	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hexadecanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvl-7910000000-c4f032970214d082f3cf	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hexadecanol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9640000000-6df3de611756e2218c31	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hexadecanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9000000000-f3299e52ea0593788e37	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Hexadecanol Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-0udi-0910000000-b74545433556690d2c46	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Hexadecanol Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-0udi-0900000000-7aab213ad736e774476c	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Hexadecanol Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-0udi-0900000000-55a8272e13510c85c06a	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Hexadecanol EI-B (HITACHI M-80B) , Positive-QTOF	splash10-0a4l-9000000000-a4776db6cf6d30dfb50e	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Hexadecanol EI-B (SHIMADZU QP-1000) , Positive-QTOF	splash10-0a4l-9000000000-83f0c3f9a7d1a2d70b83	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Hexadecanol EI-B (JEOL JMS-HX-100) , Positive-QTOF	splash10-0a59-9100000000-7ca85869bfef10e335f3	2012-08-31	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 10V, Positive-QTOF	splash10-004l-0190000000-b08f970abae4433e0d8b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 20V, Positive-QTOF	splash10-004l-5690000000-d0c4cde89f48e5218c95	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 40V, Positive-QTOF	splash10-052f-9500000000-455427a3ee7620a41403	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 10V, Negative-QTOF	splash10-0006-0090000000-3fdb1b4b343c7ad295bf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 20V, Negative-QTOF	splash10-0006-0090000000-a848ffe1f9f31e21601c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 40V, Negative-QTOF	splash10-01vp-9740000000-15fb3da54ceed633096b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 10V, Positive-QTOF	splash10-0006-4190000000-44af6a0edc2288305d9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 20V, Positive-QTOF	splash10-0abc-9110000000-a07d84c82c62e530754e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 40V, Positive-QTOF	splash10-0a4l-9000000000-dc9968082483b614a723	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 10V, Negative-QTOF	splash10-0006-0090000000-3ce1eb2d48c904ebe347	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 20V, Negative-QTOF	splash10-0006-0090000000-e0b832e3e0af19f4f9ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanol 40V, Negative-QTOF	splash10-0006-9880000000-0db321e9b8178e2cdc8f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Fibroblasts

Pathways

Name	SMPDB/PathBank	KEGG
Plasmalogen Synthesis		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24029555	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative Colitis	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ] Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ] Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB09494

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003051

KNApSAcK ID

Not Available

Chemspider ID

2581

KEGG Compound ID

C00823

BioCyc ID

CPD-348

BiGG ID

Not Available

Wikipedia Link

Cetyl_Alcohol

METLIN ID

6927

PubChem Compound

2682

PDB ID

Not Available

ChEBI ID

16125

Food Biomarker Ontology

Not Available

VMH ID

M02114

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Mihalovici, Ar.; Bors, G. Preparation of cetyl alcohol. Curierul Farmaceutic (1938), 8(No. 6), 1-9.

Material Safety Data Sheet (MSDS)

Not Available

General References

Rizzo WB, Craft DA: Sjogren-Larsson syndrome: accumulation of free fatty alcohols in cultured fibroblasts and plasma. J Lipid Res. 2000 Jul;41(7):1077-81. [PubMed:10884288 ]
Hargrove JL, Greenspan P, Hartle DK: Nutritional significance and metabolism of very long chain fatty alcohols and acids from dietary waxes. Exp Biol Med (Maywood). 2004 Mar;229(3):215-26. [PubMed:14988513 ]

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

Showing metabocard for 1-Hexadecanol (HMDB0003424)

MOL for HMDB0003424 (1-Hexadecanol)

3D MOL for HMDB0003424 (1-Hexadecanol)

3D SDF for HMDB0003424 (1-Hexadecanol)

3D-SDF for HMDB0003424 (1-Hexadecanol)

PDB for HMDB0003424 (1-Hexadecanol)

3D PDB for HMDB0003424 (1-Hexadecanol)

SMILES for HMDB0003424 (1-Hexadecanol)

INCHI for HMDB0003424 (1-Hexadecanol)

Structure for HMDB0003424 (1-Hexadecanol)

3D Structure for HMDB0003424 (1-Hexadecanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes