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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:55:41 UTC

Update Date

2021-09-26 22:54:36 UTC

HMDB ID

HMDB0245879

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hexylsalicylic acid

Description

3-Hexylsalicylic acid, also known as 3-hexylsalicylate, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review very few articles have been published on 3-Hexylsalicylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hexylsalicylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hexylsalicylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245879
     RDKit          3D
3-Hexylsalicylic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.4486   -0.3826    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.5836   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -0.4288   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.9518   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    1.1508   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.1670   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.3087   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.2854   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    1.3479   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.4673   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -0.5108    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -1.4359    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -2.3282    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076   -1.3386    0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.5737    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.5618    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -0.6522    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -1.0186    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    0.6997    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.1328   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -1.6257   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -0.6156   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -1.2083   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658    1.0372    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    1.7248   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    2.2073   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    1.0573   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -0.8554   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    0.1776    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.9641   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    2.1203   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.5224   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -0.5766    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -1.6257    1.3898 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 14 33  1  0
 16 34  1  0
M  END


  Mrv1652309112100552D          

 16 16  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245879

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1=CC=CC(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O3/c1-2-3-4-5-7-10-8-6-9-11(12(10)14)13(15)16/h6,8-9,14H,2-5,7H2,1H3,(H,15,16)

> <INCHI_KEY>
WJCRKKDULZQKDB-UHFFFAOYSA-N

> <FORMULA>
C13H18O3

> <MOLECULAR_WEIGHT>
222.284

> <EXACT_MASS>
222.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.14141162534745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hexyl-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.713528116666668

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.732780138420235

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7896406246924856

> <JCHEM_PKA_STRONGEST_BASIC>
-6.280052974874892

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
63.341300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexyl-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245879
     RDKit          3D
3-Hexylsalicylic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.4486   -0.3826    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.5836   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -0.4288   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.9518   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    1.1508   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.1670   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.3087   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.2854   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    1.3479   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.4673   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -0.5108    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -1.4359    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -2.3282    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076   -1.3386    0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.5737    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.5618    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -0.6522    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -1.0186    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    0.6997    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.1328   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -1.6257   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -0.6156   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -1.2083   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658    1.0372    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    1.7248   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    2.2073   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    1.0573   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -0.8554   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    0.1776    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.9641   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    2.1203   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.5224   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -0.5766    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -1.6257    1.3898 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 14 33  1  0
 16 34  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336  -8.470   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   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0245879
HETATM    1  C1  UNL     1      -4.449  -0.383   1.087  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.287  -0.584  -0.403  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.803  -0.429  -0.762  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.335   0.952  -0.378  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.878   1.151  -0.720  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.031   0.167  -0.002  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.416   0.309  -0.287  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.866   1.285  -1.150  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.228   1.348  -1.360  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.082   0.467  -0.728  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.636  -0.511   0.136  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.547  -1.436   0.798  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.149  -2.328   1.585  1.00  0.00           O  
HETATM   14  O2  UNL     1       5.908  -1.339   0.560  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.272  -0.574   0.346  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.799  -1.562   1.221  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.498  -0.652   1.572  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.269  -1.019   1.456  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.678   0.700   1.257  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.912   0.133  -0.968  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.578  -1.626  -0.686  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.663  -0.616  -1.826  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.278  -1.208  -0.148  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.466   1.037   0.730  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.973   1.725  -0.826  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.637   2.207  -0.501  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.798   1.057  -1.837  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.301  -0.855  -0.391  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.231   0.178   1.070  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.169   1.964  -1.632  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.594   2.120  -2.043  1.00  0.00           H  
HETATM   32  H16 UNL     1       5.165   0.522  -0.899  1.00  0.00           H  
HETATM   33  H17 UNL     1       6.434  -0.577   0.969  1.00  0.00           H  
HETATM   34  H18 UNL     1       0.801  -1.626   1.390  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8    8   15
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   14   33
CONECT   15   16
CONECT   16   34
END

HMDB0245879
     RDKit          3D
3-Hexylsalicylic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.4486   -0.3826    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.5836   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -0.4288   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.9518   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    1.1508   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.1670   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.3087   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.2854   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    1.3479   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.4673   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -0.5108    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -1.4359    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -2.3282    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076   -1.3386    0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.5737    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.5618    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -0.6522    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -1.0186    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    0.6997    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.1328   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -1.6257   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -0.6156   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -1.2083   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658    1.0372    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    1.7248   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    2.2073   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    1.0573   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -0.8554   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    0.1776    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.9641   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    2.1203   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.5224   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -0.5766    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -1.6257    1.3898 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 14 33  1  0
 16 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hexylsalicylate	Generator

Chemical Formula

C₁₃H₁₈O₃

Average Molecular Weight

222.284

Monoisotopic Molecular Weight

222.12559444

IUPAC Name

3-hexyl-2-hydroxybenzoic acid

Traditional Name

3-hexyl-2-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC1=CC=CC(C(O)=O)=C1O

InChI Identifier

InChI=1S/C13H18O3/c1-2-3-4-5-7-10-8-6-9-11(12(10)14)13(15)16/h6,8-9,14H,2-5,7H2,1H3,(H,15,16)

InChI Key

WJCRKKDULZQKDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.96	ALOGPS
logP	4.71	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.34 m³·mol⁻¹	ChemAxon
Polarizability	25.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.658	30932474
DeepCCS	[M-H]-	154.206	30932474
DeepCCS	[M-2H]-	190.515	30932474
DeepCCS	[M+Na]+	166.455	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	149.1	32859911
AllCCS	[M+NH4]+	156.5	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	156.0	32859911
AllCCS	[M+Na-2H]-	156.6	32859911
AllCCS	[M+HCOO]-	157.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hexylsalicylic acid	CCCCCCC1=CC=CC(C(O)=O)=C1O	2831.1	Standard polar	33892256
3-Hexylsalicylic acid	CCCCCCC1=CC=CC(C(O)=O)=C1O	1864.0	Standard non polar	33892256
3-Hexylsalicylic acid	CCCCCCC1=CC=CC(C(O)=O)=C1O	1906.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexylsalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi3-8910000000-8be39d128904ea4ae0af	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexylsalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexylsalicylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexylsalicylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexylsalicylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexylsalicylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexylsalicylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexylsalicylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexylsalicylic acid 10V, Positive-QTOF	splash10-00di-0290000000-5b7a3e1408fbd233cfe4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexylsalicylic acid 20V, Positive-QTOF	splash10-00di-5930000000-cab01ddb9ae2d103d7f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexylsalicylic acid 40V, Positive-QTOF	splash10-0a4i-6900000000-d1e768235d413cc378db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexylsalicylic acid 10V, Negative-QTOF	splash10-00di-0090000000-a6828934a3d2ae50a370	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexylsalicylic acid 20V, Negative-QTOF	splash10-05fr-0960000000-df497cd318e9b80ede2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexylsalicylic acid 40V, Negative-QTOF	splash10-0aor-1900000000-0d545ed088d20146d8f5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

135470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

153705

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Hexylsalicylic acid (HMDB0245879)

MOL for HMDB0245879 (3-Hexylsalicylic acid)

3D MOL for HMDB0245879 (3-Hexylsalicylic acid)

3D SDF for HMDB0245879 (3-Hexylsalicylic acid)

3D-SDF for HMDB0245879 (3-Hexylsalicylic acid)

PDB for HMDB0245879 (3-Hexylsalicylic acid)

3D PDB for HMDB0245879 (3-Hexylsalicylic acid)

SMILES for HMDB0245879 (3-Hexylsalicylic acid)

INCHI for HMDB0245879 (3-Hexylsalicylic acid)

Structure for HMDB0245879 (3-Hexylsalicylic acid)

3D Structure for HMDB0245879 (3-Hexylsalicylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra