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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:34 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038521

Secondary Accession Numbers

HMDB38521

Metabolite Identification

Common Name

2-Hydroxy-6-(8-tridecenyl)benzoic acid

Description

2-Hydroxy-6-(8-tridecenyl)benzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-Hydroxy-6-(8-tridecenyl)benzoic acid has been detected, but not quantified in, nuts. This could make 2-hydroxy-6-(8-tridecenyl)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-6-(8-tridecenyl)benzoic acid.

Structure

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

HMDB0038521
     RDKit          3D
2-Hydroxy-6-(8-tridecenyl)benzoic acid
 53 53  0  0  0  0  0  0  0  0999 V2000
   -6.0757   -1.9912   -2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.1469   -2.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -1.0764   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -2.4848   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -2.5054   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -1.9430    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -0.9066    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.1373    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.3120    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.0956   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    2.0817    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    2.8883    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    2.7844    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.3948    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.7271    2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -0.5775    2.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -1.2220    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.5417    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.2522    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.7843    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.4997   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    2.7145   -0.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.8616   -1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -3.0230   -2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -2.0118   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0690   -1.6101   -2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.5492   -3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -0.1402   -3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -0.4771   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.6388   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -2.8608   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   -3.1444   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -2.0203   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -3.5891   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -2.4100    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -0.5261    2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -0.1156    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -0.5177   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    1.6986    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    1.3750   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.6836   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    3.1193   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.5067    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    1.0386    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    3.9295    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    2.5055   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    3.4973    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    3.1562    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.2498    3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.0961    3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -2.2557    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   -1.0795   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    1.3655   -1.3430 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  2  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
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 23 53  1  0
M  END


  Mrv0541 05061310302D          

 23 23  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    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
    7.8592   -0.4125    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   -1.6500    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -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  2  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>
HMDB0038521

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-

> <INCHI_KEY>
NIHXXEQAKMXJMU-SREVYHEPSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.39935259924344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
7.463587114999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.364273310719781

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6407335483007937

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287065354756558

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
96.66489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038521
     RDKit          3D
2-Hydroxy-6-(8-tridecenyl)benzoic acid
 53 53  0  0  0  0  0  0  0  0999 V2000
   -6.0757   -1.9912   -2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.1469   -2.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -1.0764   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -2.4848   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -2.5054   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -1.9430    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -0.9066    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.1373    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.3120    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.0956   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    2.0817    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    2.8883    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    2.7844    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.3948    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.7271    2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -0.5775    2.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -1.2220    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.5417    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.2522    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.7843    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.4997   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    2.7145   -0.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.8616   -1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -3.0230   -2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -2.0118   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0690   -1.6101   -2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.5492   -3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -0.1402   -3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -0.4771   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.6388   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -2.8608   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   -3.1444   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -2.0203   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -3.5891   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -2.4100    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -0.5261    2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -0.1156    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -0.5177   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    1.6986    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    1.3750   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.6836   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    3.1193   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.5067    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    1.0386    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    3.9295    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    2.5055   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    3.4973    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    3.1562    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.2498    3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.0961    3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -2.2557    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   -1.0795   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    1.3655   -1.3430 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  2  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
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 23 53  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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -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    HMDB0038521
HETATM    1  C1  UNL     1      -6.076  -1.991  -2.465  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.943  -1.147  -2.987  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.855  -1.076  -1.941  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.381  -2.485  -1.666  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.280  -2.505  -0.619  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.731  -1.943   0.648  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.186  -0.907   1.212  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.041  -0.137   0.680  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.429   1.312   0.441  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.279   2.096  -0.118  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.870   2.082   0.827  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.056   2.888   0.289  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.126   2.784   1.360  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.565   1.395   1.611  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.927   0.727   2.665  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.269  -0.578   2.879  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.192  -1.222   2.109  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.826  -0.542   1.056  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.730  -1.252   0.337  1.00  0.00           O  
HETATM   20  C19 UNL     1       4.510   0.784   0.803  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.191   1.500  -0.259  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.931   2.714  -0.520  1.00  0.00           O  
HETATM   23  O3  UNL     1       6.159   0.862  -1.029  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.903  -3.023  -2.830  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.006  -2.012  -1.359  1.00  0.00           H  
HETATM   26  H3  UNL     1      -7.069  -1.610  -2.793  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.501  -1.549  -3.913  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.346  -0.140  -3.233  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.999  -0.477  -2.335  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.214  -0.639  -0.987  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.933  -2.861  -2.612  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.202  -3.144  -1.385  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.418  -2.020  -1.063  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.013  -3.589  -0.513  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.583  -2.410   1.172  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.579  -0.526   2.182  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.299  -0.116   1.545  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.576  -0.518  -0.218  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.773   1.699   1.423  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.334   1.375  -0.221  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.003   1.684  -1.125  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.658   3.119  -0.336  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.592   2.507   1.784  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.201   1.039   0.959  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.750   3.929   0.170  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.389   2.505  -0.663  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.943   3.497   1.199  1.00  0.00           H  
HETATM   48  H25 UNL     1       2.676   3.156   2.350  1.00  0.00           H  
HETATM   49  H26 UNL     1       2.204   1.250   3.258  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.770  -1.096   3.703  1.00  0.00           H  
HETATM   51  H28 UNL     1       4.468  -2.256   2.272  1.00  0.00           H  
HETATM   52  H29 UNL     1       6.293  -1.080  -0.403  1.00  0.00           H  
HETATM   53  H30 UNL     1       6.974   1.366  -1.343  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    7   35
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   15   20
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   18   51
CONECT   18   19   20   20
CONECT   19   52
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   53
END

HMDB0038521
     RDKit          3D
2-Hydroxy-6-(8-tridecenyl)benzoic acid
 53 53  0  0  0  0  0  0  0  0999 V2000
   -6.0757   -1.9912   -2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.1469   -2.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -1.0764   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -2.4848   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -2.5054   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -1.9430    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -0.9066    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.1373    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.3120    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.0956   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    2.0817    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    2.8883    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    2.7844    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.3948    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.7271    2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -0.5775    2.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -1.2220    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.5417    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.2522    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.7843    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.4997   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    2.7145   -0.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.8616   -1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -3.0230   -2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -2.0118   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0690   -1.6101   -2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.5492   -3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -0.1402   -3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -0.4771   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.6388   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -2.8608   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   -3.1444   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -2.0203   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -3.5891   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -2.4100    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -0.5261    2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -0.1156    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -0.5177   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    1.6986    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    1.3750   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.6836   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    3.1193   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.5067    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    1.0386    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    3.9295    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    2.5055   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    3.4973    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    3.1562    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.2498    3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.0961    3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -2.2557    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   -1.0795   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    1.3655   -1.3430 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  2  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
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-6-(8-tridecenyl)benzoate	Generator
6-(8-Tridecenyl)salicylic acid	HMDB
2-Hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoate	Generator

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid

Traditional Name

2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid

CAS Registry Number

88640-88-4

SMILES

CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-

InChI Key

NIHXXEQAKMXJMU-SREVYHEPSA-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

Cell membrane (HMDB: HMDB0038521)

Cellular substructure

Membrane (HMDB: HMDB0038521)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038521)

Source

Exogenous

Food

Food (HMDB: HMDB0038521)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0038521)

Not Available

Nutrient (HMDB: HMDB0038521)

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
Water Solubility	0.00067 g/L	ALOGPS
logP	6.87	ALOGPS
logP	7.46	ChemAxon
logS	-5.7	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	12	ChemAxon
Refractivity	96.66 m³·mol⁻¹	ChemAxon
Polarizability	38.4 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]+	184.075	31661259
DarkChem	[M-H]-	183.643	31661259
DeepCCS	[M+H]+	187.807	30932474
DeepCCS	[M-H]-	185.257	30932474
DeepCCS	[M-2H]-	218.46	30932474
DeepCCS	[M+Na]+	194.642	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	188.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-6-(8-tridecenyl)benzoic acid	CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1	3648.8	Standard polar	33892256
2-Hydroxy-6-(8-tridecenyl)benzoic acid	CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1	2526.8	Standard non polar	33892256
2-Hydroxy-6-(8-tridecenyl)benzoic acid	CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1	2614.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-6-(8-tridecenyl)benzoic acid,1TMS,isomer #1	CCCCC/C=C\CCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C	2554.2	Semi standard non polar	33892256
2-Hydroxy-6-(8-tridecenyl)benzoic acid,1TMS,isomer #2	CCCCC/C=C\CCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O	2635.9	Semi standard non polar	33892256
2-Hydroxy-6-(8-tridecenyl)benzoic acid,2TMS,isomer #1	CCCCC/C=C\CCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2620.4	Semi standard non polar	33892256
2-Hydroxy-6-(8-tridecenyl)benzoic acid,1TBDMS,isomer #1	CCCCC/C=C\CCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	2790.7	Semi standard non polar	33892256
2-Hydroxy-6-(8-tridecenyl)benzoic acid,1TBDMS,isomer #2	CCCCC/C=C\CCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	2864.2	Semi standard non polar	33892256
2-Hydroxy-6-(8-tridecenyl)benzoic acid,2TBDMS,isomer #1	CCCCC/C=C\CCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3056.6	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 - 2-Hydroxy-6-(8-tridecenyl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-4940000000-d137623b6bbf5033b380	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0002-7707900000-b7e85f0c769e2424ad96	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic 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-(8-tridecenyl)benzoic acid 10V, Positive-QTOF	splash10-014i-0139000000-8d2ce45d5e24615ee947	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 20V, Positive-QTOF	splash10-0gl0-6954000000-5947c6da3c651c3e1ced	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 40V, Positive-QTOF	splash10-0006-5920000000-153ef1c515d646a7bcd1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 10V, Negative-QTOF	splash10-01b9-0079000000-eb1876062dd94e939c24	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 20V, Negative-QTOF	splash10-00di-0091000000-7d2049b4494b30376ab9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 40V, Negative-QTOF	splash10-05fr-1390000000-47477236061057e86f52	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 10V, Negative-QTOF	splash10-014i-0019000000-48eeb5e420013107e7ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 20V, Negative-QTOF	splash10-00di-0193000000-abe76d2cef083e36e4f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 40V, Negative-QTOF	splash10-029l-2940000000-f77cd71fecd61e854add	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 10V, Positive-QTOF	splash10-014i-0109000000-23a921452f38fd0c6ef4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 20V, Positive-QTOF	splash10-014l-6967000000-6757dd1a325b33cf6e35	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8-tridecenyl)benzoic acid 40V, Positive-QTOF	splash10-066u-9500000000-c44aabf6e172c1372089	2021-09-24	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

FDB017904

KNApSAcK ID

Not Available

Chemspider ID

30777262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752388

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

(). 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-(8-tridecenyl)benzoic acid (HMDB0038521)

MOL for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

3D MOL for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

3D SDF for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

3D-SDF for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

PDB for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

3D PDB for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

SMILES for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

INCHI for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

Structure for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

3D Structure for HMDB0038521 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra