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Showing metabocard for Decyl alcohol (HMDB0011624)

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enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-01-30 09:14:48 UTC
Update Date2023-02-21 17:17:30 UTC
HMDB IDHMDB0011624
Secondary Accession Numbers
  • HMDB11624
Metabolite Identification
Common NameDecyl alcohol
Description1-Decanol, or decyl alcohol, is a straight chain fatty alcohol with ten carbon atoms and the molecular formula CH3(CH2)9OH. It is a colorless viscous liquid that is insoluble in water. 1-Decanol has a strong odour. Decanol is used in the manufacture of plasticizers, lubricants, surfactants and solvents. Decanol causes a high irritability to skin and eyes, when splashed into the eyes it can cause permanent damage. Also inhalation and ingestion can be harmful, it can also function as a narcotic. It is also harmful to the environment.
Structure
Data?1676999850
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011624 (Decyl alcohol)


  Mrv1652304272018462D          

 11 10  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 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
M  END
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3D MOL for HMDB0011624 (Decyl alcohol)

HMDB0011624
     RDKit          3D
Decyl alcohol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5118    0.1394    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.7368   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.0032    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -0.2497    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2792    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.8012   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4124    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.0629   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.4432    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.9169   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.1548   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    0.3408   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -0.9835    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.5341    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.0883   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.7098   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.7749    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.4092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.7105    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    0.0224    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.2092    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5267   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0312   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.6269   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.4668    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.2443    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -0.7511   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.9355   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.2744    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.4183    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.8080   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421    1.1887   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -0.9692   -1.1113 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
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END
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3D SDF for HMDB0011624 (Decyl alcohol)


  Mrv1652304272018462D          

 11 10  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 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
M  END
> <DATABASE_ID>
HMDB0011624

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

> <INCHI_KEY>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.2811

> <EXACT_MASS>
158.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.625306356464378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decan-1-ol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.4727339360000005

> <ALOGPS_LOGS>
-3.51

> <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>
49.740899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0011624 (Decyl alcohol)

HMDB0011624
     RDKit          3D
Decyl alcohol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5118    0.1394    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.7368   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.0032    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -0.2497    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2792    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.8012   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4124    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.0629   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.4432    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.9169   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.1548   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    0.3408   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -0.9835    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.5341    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.0883   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.7098   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.7749    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.4092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.7105    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    0.0224    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.2092    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5267   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0312   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.6269   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.4668    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.2443    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -0.7511   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.9355   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.2744    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.4183    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.8080   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421    1.1887   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -0.9692   -1.1113 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
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END
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PDB for HMDB0011624 (Decyl alcohol)

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  O   UNK     0      13.337   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                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0011624 (Decyl alcohol)

COMPND    HMDB0011624
HETATM    1  C1  UNL     1       4.512   0.139   0.448  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.332   0.737  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.169   1.003   0.621  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.668  -0.250   1.290  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.204  -1.279   0.298  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.087  -0.801  -0.570  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.142  -0.412   0.226  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.244   0.063  -0.693  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.450   0.443   0.109  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.542   0.917  -0.840  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.822  -0.155  -1.697  1.00  0.00           O  
HETATM   12  H1  UNL     1       5.469   0.341  -0.075  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.419  -0.983   0.528  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.597   0.534   1.475  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.061   0.088  -1.151  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.663   1.710  -0.712  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.450   1.775   1.349  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.348   1.409  -0.001  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.465  -0.710   1.922  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.805   0.022   1.925  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.912  -2.209   0.832  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.084  -1.527  -0.339  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.447   0.031  -1.205  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.226  -1.627  -1.241  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.878   0.467   0.870  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.541  -1.244   0.814  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.504  -0.751  -1.395  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.891   0.936  -1.276  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.228   1.274   0.798  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.806  -0.418   0.700  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.189   1.808  -1.387  1.00  0.00           H  
HETATM   32  H21 UNL     1      -5.442   1.189  -0.221  1.00  0.00           H  
HETATM   33  H22 UNL     1      -4.786  -0.969  -1.111  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   33
END
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SMILES for HMDB0011624 (Decyl alcohol)

CCCCCCCCCCO
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INCHI for HMDB0011624 (Decyl alcohol)

InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-DecanolChEBI
Capric alcoholChEBI
Caprinic alcoholChEBI
N-Decan-1-olChEBI
N-DecanolChEBI
N-Decyl alcoholChEBI
NonylcarbinolChEBI
1-Decanol (acd/name 4.0)HMDB
Agent 504HMDB
Alcohol C-10HMDB
Alcohol C10HMDB
Alfol 10HMDB
AntakHMDB
Decan-1-olHMDB
DecanolHMDB
Decanol-(1)HMDB
Decyl N- alcoholHMDB
Decylic alcoholHMDB
Epal 10HMDB
Lorol C10HMDB
N-Decatyl alcoholHMDB
Nonyl acarbinolHMDB
PanoramaHMDB
ParanolHMDB
Primary decyl alcoholHMDB
RoyaltacHMDB
Royaltac m-2HMDB
Royaltac-85HMDB
N-Decyl alcohol, titanium saltHMDB
N-Decyl alcohol, sodium saltHMDB
N-Decyl alcohol, aluminum saltHMDB
N-Decyl alcohol, magnesium saltHMDB
Decyl alcoholChEBI
Chemical FormulaC10H22O
Average Molecular Weight158.2811
Monoisotopic Molecular Weight158.167065326
IUPAC Namedecan-1-ol
Traditional Namedecanol
CAS Registry Number112-30-1
SMILES
CCCCCCCCCCO
InChI Identifier
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
InChI KeyMWKFXSUHUHTGQN-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 effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point6.9 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP4.57HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.049 g/LALOGPS
logP4.24ALOGPS
logP3.47ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.74 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.55831661259
DarkChem[M-H]-136.57131661259
DeepCCS[M+H]+144.41830932474
DeepCCS[M-H]-141.43730932474
DeepCCS[M-2H]-178.17330932474
DeepCCS[M+Na]+153.39230932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+136.732859911
AllCCS[M+NH4]+144.332859911
AllCCS[M+Na]+145.332859911
AllCCS[M-H]-143.132859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-147.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.99 minutes32390414
Predicted by Siyang on May 30, 202215.7735 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.32 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2212.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid485.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid182.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid276.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid386.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid669.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid661.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)92.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1442.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid426.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1454.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid520.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate531.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA418.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water16.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Decyl alcoholCCCCCCCCCCO1741.9Standard polar33892256
Decyl alcoholCCCCCCCCCCO1269.9Standard non polar33892256
Decyl alcoholCCCCCCCCCCO1274.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Decyl alcohol,1TMS,isomer #1CCCCCCCCCCO[Si](C)(C)C1379.9Semi standard non polar33892256
Decyl alcohol,1TBDMS,isomer #1CCCCCCCCCCO[Si](C)(C)C(C)(C)C1586.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Decyl alcohol GC-MS (1 TMS)splash10-014i-9550000000-f65b23bed3c7332ceee02014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decyl alcohol EI-B (Non-derivatized)splash10-0a4l-9000000000-977ade63abeaf44185e12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decyl alcohol CI-B (Non-derivatized)splash10-0006-4900000000-330dbcd21a1b1614fd5c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decyl alcohol EI-B (Non-derivatized)splash10-0a4l-9000000000-9be0ff3e4ab1ad4e0e732017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decyl alcohol EI-B (Non-derivatized)splash10-0a4l-9000000000-c952708ac925d4cc26ee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decyl alcohol GC-MS (Non-derivatized)splash10-014i-9550000000-f65b23bed3c7332ceee02017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-9300000000-4f25974761a05f07fb5b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decyl alcohol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-a0ff161ecca9705cccf82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a5c-9000000000-272f50a180ec299d0ec72015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Decyl alcohol Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-014i-0900000000-22d5c1bf7e2f98f12a5d2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decyl alcohol Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-066r-1900000000-2a2cfd23706a056627342012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decyl alcohol Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0aor-1900000000-b5a1bff81d20fca506fa2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decyl alcohol EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-0a4l-9000000000-94ae00dedd4b2c0e14702012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decyl alcohol CI-B (HITACHI M-80) , Positive-QTOFsplash10-0006-4900000000-46512c8da212f02c45202012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decyl alcohol EI-B (HITACHI M-80B) , Positive-QTOFsplash10-0a4l-9000000000-30ef9f97c51d859228de2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decyl alcohol EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-0a4l-9000000000-809358e8e81b71b6637c2012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 10V, Positive-QTOFsplash10-052f-0900000000-1d90a5292f22c4b6647f2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 20V, Positive-QTOFsplash10-0006-5900000000-87aff9ba820066d5eecd2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 40V, Positive-QTOFsplash10-052f-9100000000-bfa5e6b3603e54d852e62016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 10V, Negative-QTOFsplash10-0a4i-0900000000-8715d4ce9ae4d38e61fa2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 20V, Negative-QTOFsplash10-0a4i-1900000000-525584847451aad5b7202016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 40V, Negative-QTOFsplash10-002p-9500000000-716f14aed4e58223fa3a2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 10V, Positive-QTOFsplash10-0abc-9100000000-2f897fafba3e3f2158d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 20V, Positive-QTOFsplash10-0abc-9000000000-38aa5bf5b02583ded1cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 40V, Positive-QTOFsplash10-0006-9000000000-d43ed4e45d2bc52056c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 10V, Negative-QTOFsplash10-0a4i-0900000000-bd409bb26135f37b4c812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 20V, Negative-QTOFsplash10-0a4i-0900000000-d4baf00602259714506d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl alcohol 40V, Negative-QTOFsplash10-0a4i-9200000000-ad40a15e127bab4769cb2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum

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
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012351
KNApSAcK IDC00030100
Chemspider ID7882
KEGG Compound IDC01633
BioCyc IDCPD-7867
BiGG IDNot Available
Wikipedia Link1-Decanol
METLIN IDNot Available
PubChem Compound8174
PDB IDDE1
ChEBI ID28903
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