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Showing metabocard for Tridecanol (HMDB0013316)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-11-30 15:52:50 UTC
Update Date2023-02-21 17:17:59 UTC
HMDB IDHMDB0013316
Secondary Accession Numbers
  • HMDB13316
Metabolite Identification
Common NameTridecanol
DescriptionTridecanol, also known as tridecyl alcohol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, tridecanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Tridecanol.
Structure
Data?1676999878
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013316 (Tridecanol)


  Mrv1652304272018512D          

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    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
M  END
Download

3D MOL for HMDB0013316 (Tridecanol)

HMDB0013316
     RDKit          3D
Tridecanol
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.3905    1.3251    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.3318   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    0.4162   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -0.6140   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.6587   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.9905    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -1.0427    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.2628    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    0.2001    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -0.8234   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -0.7969    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    0.5269   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.3983    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789    1.6213    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    1.8184   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.0908    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    0.7403    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.6996   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.6038   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    1.4440   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.2962    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.2846   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.6035   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.3433   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.4494   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.9475    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.2126    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356   -1.3342    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.8288    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.1089    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.4584   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    1.2442    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.0680    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8081    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -0.6553   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -0.9723    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.6439   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    0.8549   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    1.2727    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753   -0.3526   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    0.0836    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    2.3449   -0.0750 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
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
M  END
Download

3D SDF for HMDB0013316 (Tridecanol)


  Mrv1652304272018512D          

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    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
M  END
> <DATABASE_ID>
HMDB0013316

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3

> <INCHI_KEY>
XFRVVPUIAFSTFO-UHFFFAOYSA-N

> <FORMULA>
C13H28O

> <MOLECULAR_WEIGHT>
200.3608

> <EXACT_MASS>
200.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.983151903999556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecan-1-ol

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
4.806439931

> <ALOGPS_LOGS>
-5.26

> <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>
63.543899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridecanol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013316 (Tridecanol)

HMDB0013316
     RDKit          3D
Tridecanol
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.3905    1.3251    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.3318   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    0.4162   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -0.6140   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.6587   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.9905    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -1.0427    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.2628    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    0.2001    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -0.8234   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -0.7969    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    0.5269   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.3983    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789    1.6213    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    1.8184   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.0908    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    0.7403    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.6996   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.6038   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    1.4440   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.2962    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.2846   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.6035   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.3433   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.4494   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.9475    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.2126    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356   -1.3342    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.8288    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.1089    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.4584   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    1.2442    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.0680    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8081    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -0.6553   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -0.9723    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.6439   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    0.8549   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    1.2727    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753   -0.3526   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    0.0836    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    2.3449   -0.0750 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
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
M  END
Download

PDB for HMDB0013316 (Tridecanol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.005   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
Download

3D PDB for HMDB0013316 (Tridecanol)

COMPND    HMDB0013316
HETATM    1  C1  UNL     1       6.391   1.325   0.127  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.586   0.332  -0.673  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.094   0.416  -0.324  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.395  -0.614  -1.179  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.922  -0.659  -0.955  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.585  -0.991   0.459  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.100  -1.043   0.713  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.581   0.263   0.422  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.070   0.200   0.681  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.777  -0.823  -0.146  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.243  -0.797   0.194  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.891   0.527  -0.065  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.360   0.398   0.322  1.00  0.00           C  
HETATM   14  O1  UNL     1      -6.979   1.621   0.087  1.00  0.00           O  
HETATM   15  H1  UNL     1       7.157   1.818  -0.502  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.754   2.091   0.593  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.954   0.740   0.892  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.886  -0.700  -0.484  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.714   0.604  -1.742  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.789   1.444  -0.607  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.929   0.296   0.749  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.555  -0.285  -2.247  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.889  -1.604  -1.108  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.510   0.343  -1.194  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.506  -1.449  -1.619  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.063  -1.948   0.749  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.995  -0.213   1.151  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.136  -1.334   1.755  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.317  -1.829   0.055  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.181   1.109   0.977  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.476   0.458  -0.685  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.446   1.244   0.470  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.253  -0.068   1.758  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.351  -1.808   0.087  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.624  -0.655  -1.234  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.306  -0.972   1.307  1.00  0.00           H  
HETATM   37  H23 UNL     1      -4.790  -1.644  -0.271  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.859   0.855  -1.104  1.00  0.00           H  
HETATM   39  H25 UNL     1      -4.472   1.273   0.658  1.00  0.00           H  
HETATM   40  H26 UNL     1      -6.875  -0.353  -0.305  1.00  0.00           H  
HETATM   41  H27 UNL     1      -6.465   0.084   1.386  1.00  0.00           H  
HETATM   42  H28 UNL     1      -6.320   2.345  -0.075  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   42
END
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SMILES for HMDB0013316 (Tridecanol)

CCCCCCCCCCCCCO
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INCHI for HMDB0013316 (Tridecanol)

InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Tridecyl alcoholKegg
1-Tridecanol, trialuminum saltMeSH
1-Tridecyl alcoholMeSH
N-TridecanolMeSH
1-TridecanolHMDB
Fatty alcohol c-13HMDB
Chemical FormulaC13H28O
Average Molecular Weight200.3608
Monoisotopic Molecular Weight200.214015518
IUPAC Nametridecan-1-ol
Traditional Nametridecanol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
InChI KeyXFRVVPUIAFSTFO-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point32.00 to 33.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point155.00 to 156.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility4.53 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.424 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP5.71ALOGPS
logP4.81ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.54 m³·mol⁻¹ChemAxon
Polarizability27.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.8531661259
DarkChem[M-H]-150.5131661259
DeepCCS[M+H]+154.3230932474
DeepCCS[M-H]-150.51930932474
DeepCCS[M-2H]-187.95930932474
DeepCCS[M+Na]+163.62230932474
AllCCS[M+H]+154.432859911
AllCCS[M+H-H2O]+150.832859911
AllCCS[M+NH4]+157.832859911
AllCCS[M+Na]+158.732859911
AllCCS[M-H]-156.432859911
AllCCS[M+Na-2H]-157.832859911
AllCCS[M+HCOO]-159.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TridecanolCCCCCCCCCCCCCO2103.6Standard polar33892256
TridecanolCCCCCCCCCCCCCO1572.5Standard non polar33892256
TridecanolCCCCCCCCCCCCCO1577.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tridecanol,1TMS,isomer #1CCCCCCCCCCCCCO[Si](C)(C)C1669.9Semi standard non polar33892256
Tridecanol,1TBDMS,isomer #1CCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C1886.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Tridecanol GC-MS (1 TMS)splash10-0a4i-7590000000-d6b48e735e12dba978192014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanol EI-B (Non-derivatized)splash10-0a4l-9000000000-31719e7c569e2c37eeac2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanol EI-B (Non-derivatized)splash10-0a4l-9100000000-0a23212ce806e69dabc92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanol EI-B (Non-derivatized)splash10-05o0-9100000000-89139b9e728accd0f92f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanol GC-MS (Non-derivatized)splash10-0a4i-7590000000-d6b48e735e12dba978192017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0awm-9500000000-c4675f70003cb68928702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9520000000-a70bd18d879f23f2bfb62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 10V, Positive-QTOFsplash10-0f89-1960000000-3fae31a7ffdf7ba9807e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 20V, Positive-QTOFsplash10-001i-4920000000-b3d2bc2fc20ffbdbaec12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 40V, Positive-QTOFsplash10-052f-9200000000-5049f79ff16abecb11852016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 10V, Negative-QTOFsplash10-0002-0900000000-1dd610bf7d2997d80be72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 20V, Negative-QTOFsplash10-0002-0900000000-9ab9878f114483ad1ea42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 40V, Negative-QTOFsplash10-017m-8900000000-b9404bb23bce48ae7c4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 10V, Positive-QTOFsplash10-0zmr-9220000000-13e0d3430eb3506c76662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 20V, Positive-QTOFsplash10-0ab9-9000000000-e362629ab85fcd6caa042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 40V, Positive-QTOFsplash10-052f-9000000000-3f51b4bb33d15c3acf4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 10V, Negative-QTOFsplash10-0002-0900000000-41255a397f150256692a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 20V, Negative-QTOFsplash10-0002-0900000000-2d391bb6941b648b884b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 40V, Negative-QTOFsplash10-052b-9800000000-26f4caf401f3a9ac569b2021-09-22Wishart 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
FecesDetected and Quantified0-8834.0633 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-256720.210 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029378
KNApSAcK IDC00052725
Chemspider ID7915
KEGG Compound IDC14509
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Tridecanol
METLIN IDNot Available
PubChem Compound8207
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1156881
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
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.