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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:31 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038520

Secondary Accession Numbers

HMDB38520

Metabolite Identification

Common Name

2-Hydroxy-6-tridecylbenzoic acid

Description

2-Hydroxy-6-tridecylbenzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-Hydroxy-6-tridecylbenzoic acid has been detected, but not quantified in, fats and oils and nuts. This could make 2-hydroxy-6-tridecylbenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Hydroxy-6-tridecylbenzoic acid.

Structure

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

HMDB0038520
     RDKit          3D
2-Hydroxy-6-tridecylbenzoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.1993   -1.2690    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -1.2342    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   -0.3533   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    1.0673   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.7397    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.7650   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    2.4411    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    2.5074   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    1.1456   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    0.2954    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -1.0672    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.0208   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.3388    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.3340   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    0.8078   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.8814   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917   -0.2109   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -1.3146   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969   -2.3947   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -1.4225   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -2.6264    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -2.8201    1.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -3.6407    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180   -2.3312    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -0.9041    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -0.7059    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -0.8690    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -2.2442   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -0.4214   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -0.7824   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.1210   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    1.6163   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.2451    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    2.7901    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    2.3568   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.7393   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    1.9603    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5049    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    3.1504    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    3.0186   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.2806   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.6555   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.7656    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.1343    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.7195    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.5753   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -2.0475   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.4757   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.8272    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.7350    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    1.6167   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    1.7791   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6441   -0.1745   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0776   -2.3727   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539   -3.6226    1.2224 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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 23 55  1  0
M  END


  Mrv0541 05061310302D          

 23 23  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038520

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

> <INCHI_KEY>
VEPUCZUJLKAVNM-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85827365841311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-tridecylbenzoic acid

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
7.825508771666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.364273313398293

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6407335510874566

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287065354678245

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.54829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-tridecylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038520
     RDKit          3D
2-Hydroxy-6-tridecylbenzoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.1993   -1.2690    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -1.2342    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   -0.3533   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    1.0673   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.7397    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.7650   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    2.4411    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    2.5074   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    1.1456   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    0.2954    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -1.0672    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.0208   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.3388    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.3340   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    0.8078   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.8814   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917   -0.2109   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -1.3146   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969   -2.3947   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -1.4225   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -2.6264    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -2.8201    1.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -3.6407    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180   -2.3312    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -0.9041    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -0.7059    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -0.8690    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -2.2442   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -0.4214   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -0.7824   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.1210   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    1.6163   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.2451    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    2.7901    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    2.3568   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.7393   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    1.9603    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5049    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    3.1504    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    3.0186   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.2806   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.6555   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.7656    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.1343    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.7195    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.5753   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -2.0475   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.4757   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.8272    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.7350    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    1.6167   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    1.7791   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6441   -0.1745   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0776   -2.3727   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539   -3.6226    1.2224 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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      33.342  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      30.675  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      29.341  -3.080   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   14                                                       
CONECT   13   15   16                                                       
CONECT   14   12   17                                                       
CONECT   15   13   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   19                                                  
CONECT   18   16   19   21                                                  
CONECT   19   17   18   20                                                  
CONECT   20   19   22   23                                                  
CONECT   21   18                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0038520
HETATM    1  C1  UNL     1       6.199  -1.269   1.078  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.938  -1.234   0.262  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.123  -0.353  -0.940  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.459   1.067  -0.608  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.389   1.740   0.221  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.058   1.765  -0.499  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.043   2.441   0.370  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.688   2.507  -0.277  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.130   1.146  -0.594  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.026   0.295   0.634  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.578  -1.067   0.318  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.943  -1.021  -0.331  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.956  -0.339   0.557  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.289  -0.334  -0.096  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.671   0.808  -0.837  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.857   0.881  -1.516  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.692  -0.211  -1.459  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.328  -1.315  -0.744  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.197  -2.395  -0.711  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.116  -1.422  -0.033  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.847  -2.626   0.716  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.824  -2.820   1.370  1.00  0.00           O  
HETATM   23  O3  UNL     1      -5.811  -3.641   0.700  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.518  -2.331   1.168  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.021  -0.904   2.122  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.014  -0.706   0.611  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.075  -0.869   0.886  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.650  -2.244  -0.090  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.235  -0.421  -1.604  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.966  -0.782  -1.528  1.00  0.00           H  
HETATM   31  H8  UNL     1       6.410   1.121  -0.054  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.567   1.616  -1.560  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.267   1.245   1.190  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.701   2.790   0.391  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.150   2.357  -1.431  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.707   0.739  -0.726  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.013   1.960   1.367  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.364   3.505   0.536  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.015   3.150   0.273  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.840   3.019  -1.272  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.906   1.281  -1.019  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.774   0.656  -1.344  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.682   0.766   1.385  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.973   0.134   1.135  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.596  -1.720   1.214  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.139  -1.575  -0.388  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.260  -2.048  -0.535  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.861  -0.476  -1.319  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.948  -0.827   1.543  1.00  0.00           H  
HETATM   50  H27 UNL     1      -2.597   0.735   0.688  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.945   1.617  -0.820  1.00  0.00           H  
HETATM   52  H29 UNL     1      -6.093   1.779  -2.064  1.00  0.00           H  
HETATM   53  H30 UNL     1      -7.644  -0.174  -1.994  1.00  0.00           H  
HETATM   54  H31 UNL     1      -8.078  -2.373  -1.201  1.00  0.00           H  
HETATM   55  H32 UNL     1      -6.654  -3.623   1.222  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   15   20
CONECT   15   16   51
CONECT   16   17   17   52
CONECT   17   18   53
CONECT   18   19   20   20
CONECT   19   54
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   55
END

HMDB0038520
     RDKit          3D
2-Hydroxy-6-tridecylbenzoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.1993   -1.2690    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -1.2342    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   -0.3533   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    1.0673   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.7397    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.7650   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    2.4411    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    2.5074   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    1.1456   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    0.2954    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -1.0672    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.0208   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.3388    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.3340   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    0.8078   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.8814   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917   -0.2109   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -1.3146   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969   -2.3947   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -1.4225   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -2.6264    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -2.8201    1.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -3.6407    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180   -2.3312    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -0.9041    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -0.7059    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -0.8690    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -2.2442   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -0.4214   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -0.7824   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.1210   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    1.6163   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.2451    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    2.7901    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    2.3568   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.7393   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    1.9603    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5049    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    3.1504    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    3.0186   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.2806   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.6555   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.7656    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.1343    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.7195    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.5753   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -2.0475   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.4757   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.8272    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.7350    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    1.6167   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    1.7791   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6441   -0.1745   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0776   -2.3727   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539   -3.6226    1.2224 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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-6-tridecylbenzoate	Generator
6-Tridecyl phenol	ChEMBL, HMDB
2-Hydroxy-6-tridecyl-benzoic acid	HMDB
6-N-Tridecylsalicylic acid	HMDB, MeSH
6-Tridecyl-salicylic acid	HMDB
6-Tridecylsalicylic acid	HMDB
Salicylic acid, 6-tridecyl- (8ci)	HMDB
6-N-TDSCA	MeSH

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.4663

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

2-hydroxy-6-tridecylbenzoic acid

Traditional Name

2-hydroxy-6-tridecylbenzoic acid

CAS Registry Number

20261-38-5

SMILES

CCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

InChI Key

VEPUCZUJLKAVNM-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
1-hydroxy-2-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

Cellular substructure

Membrane (HMDB: HMDB0038520)
Cell membrane (HMDB: HMDB0038520)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038520)

Source

Exogenous

Exogenous (HMDB: HMDB0038520)

Food

Food (HMDB: HMDB0038520)

Nut

Nuts (FooDB: FOOD00869)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0038520)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038520)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 - 86 °C	Not Available
Boiling Point	449.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.006 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.900 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	7.24	ALOGPS
logP	7.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.64	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	13	ChemAxon
Refractivity	95.55 m³·mol⁻¹	ChemAxon
Polarizability	39.86 Å³	ChemAxon
Number of Rings	1	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]+	181.929	31661259
DarkChem	[M-H]-	181.726	31661259
DeepCCS	[M+H]+	185.872	30932474
DeepCCS	[M-H]-	183.322	30932474
DeepCCS	[M-2H]-	216.53	30932474
DeepCCS	[M+Na]+	192.616	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	190.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.34 minutes	32390414
Predicted by Siyang on May 30, 2022	24.5881 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	36.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3390.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	710.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	276.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	378.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	630.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1173.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1162.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2254.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	719.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2112.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	821.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	590.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	710.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	582.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-6-tridecylbenzoic acid	CCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1	3733.1	Standard polar	33892256
2-Hydroxy-6-tridecylbenzoic acid	CCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1	2517.1	Standard non polar	33892256
2-Hydroxy-6-tridecylbenzoic acid	CCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1	2621.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-6-tridecylbenzoic acid,1TMS,isomer #1	CCCCCCCCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C	2567.0	Semi standard non polar	33892256
2-Hydroxy-6-tridecylbenzoic acid,1TMS,isomer #2	CCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O	2641.4	Semi standard non polar	33892256
2-Hydroxy-6-tridecylbenzoic acid,2TMS,isomer #1	CCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2642.7	Semi standard non polar	33892256
2-Hydroxy-6-tridecylbenzoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	2806.9	Semi standard non polar	33892256
2-Hydroxy-6-tridecylbenzoic acid,1TBDMS,isomer #2	CCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	2876.9	Semi standard non polar	33892256
2-Hydroxy-6-tridecylbenzoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3091.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid EI-B (Non-derivatized)	splash10-0596-5912000000-e3210e2a3d493d9d31eb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid EI-B (Non-derivatized)	splash10-0596-5912000000-e3210e2a3d493d9d31eb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kg6-8950000000-6b1e930f8ffe22224a80	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0002-9306600000-55ddc4aa5ede8f386171	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 10V, Positive-QTOF	splash10-0fk9-0129000000-e276cb24f9cabc307b5a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 20V, Positive-QTOF	splash10-0umi-5956000000-8e70518de6fde87bc7d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 40V, Positive-QTOF	splash10-052f-7920000000-7561c834e31b5a030772	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 10V, Negative-QTOF	splash10-016r-0069000000-047cccef32d268925c00	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 20V, Negative-QTOF	splash10-004i-0092000000-678b403b1d0e92d7d223	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 40V, Negative-QTOF	splash10-05di-2390000000-7ff6bc2b1c61c40c470e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 10V, Negative-QTOF	splash10-014i-0019000000-ba9e16e44ba52c6f2141	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 20V, Negative-QTOF	splash10-00or-0193000000-1481cdae27aff33b0e27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 40V, Negative-QTOF	splash10-00kf-2930000000-e6b022760a01f2f3ce8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 10V, Positive-QTOF	splash10-00di-0009000000-c2e00adcc0bd178d999c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 20V, Positive-QTOF	splash10-00di-4859000000-af147d16e43684beb21d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 40V, Positive-QTOF	splash10-0537-9400000000-995fda99938be1abd0c6	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017903

KNApSAcK ID

C00054403

Chemspider ID

141696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161306

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1465551

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Hydroxy-6-tridecylbenzoic acid (HMDB0038520)

MOL for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

3D MOL for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

3D SDF for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

3D-SDF for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

PDB for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

3D PDB for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

SMILES for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

INCHI for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

Structure for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

3D Structure for HMDB0038520 (2-Hydroxy-6-tridecylbenzoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra