Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:02 UTC

Update Date

2022-03-07 02:52:15 UTC

HMDB ID

HMDB0029683

Secondary Accession Numbers

HMDB29683

Metabolite Identification

Common Name

2-Hydroxy-6-pentadecylbenzoic acid

Description

2-Hydroxy-6-pentadecylbenzoic acid is found in cashew nut. Synthesised by immature seeds of Ginkgo biloba (ginkgo).Chemically, anacardic acid is a mixture of several closely related organic compounds. Each consists of a salicylic acid substituted with an alkyl chain that has 15 or 17 carbon atoms; anacardic acid is a mixture of saturated and unsaturated molecules. The exact mixture depends on the species of the plant and the major component is C5:3 all-Z. (Wikipedia

Structure

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

HMDB0029683
     RDKit          3D
2-Hydroxy-6-pentadecylbenzoic acid
 61 61  0  0  0  0  0  0  0  0999 V2000
   -8.9586   -1.6461   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9041   -0.1252   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919    0.3446    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902   -0.2430   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    0.0990    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.5820    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    1.9141    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    1.2675    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.5787    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    0.8410   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.0409    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.2792   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    0.3723   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.1594    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -0.2199    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -1.0596    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030   -2.4455    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962   -3.3329    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905   -2.8538   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885   -1.5199   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -1.0675   -2.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -0.6195   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766    0.7945   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072    1.1249   -1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    1.8237   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708   -2.0660    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4925   -2.0422   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9821   -2.0373   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554    0.2830   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7909    0.2635   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6694    1.4256    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8098   -0.1358    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5617   -1.3564   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134    0.0640   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -0.4632   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -0.3302    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    2.0667   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    2.0215    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    1.5997    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    3.0116    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    1.6431   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.1683    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    1.2194    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    2.6535    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.1582   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -0.2554   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.5641    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    2.0911    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.7316   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.7774   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    1.4822   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.1149   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -1.2102    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    0.4206    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -0.6954    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.7610    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420   -2.7636    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -4.3875    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -3.5717   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -1.6730   -2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    2.4814    0.4095 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  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 25 61  1  0
M  END


  Mrv0541 02241216012D          

 25 25  0  0  0  0            999 V2000
   -1.5616   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -6.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8699   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029683

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)

> <INCHI_KEY>
ADFWQBGTDJIESE-UHFFFAOYSA-N

> <FORMULA>
C22H36O3

> <MOLECULAR_WEIGHT>
348.5194

> <EXACT_MASS>
348.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.09951858088013

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
8.714646101666666

> <ALOGPS_LOGS>
-6.06

> <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>
104.7503

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-pentadecylsalicylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029683
     RDKit          3D
2-Hydroxy-6-pentadecylbenzoic acid
 61 61  0  0  0  0  0  0  0  0999 V2000
   -8.9586   -1.6461   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9041   -0.1252   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919    0.3446    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902   -0.2430   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    0.0990    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.5820    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    1.9141    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    1.2675    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.5787    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    0.8410   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.0409    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.2792   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    0.3723   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.1594    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -0.2199    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -1.0596    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030   -2.4455    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962   -3.3329    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905   -2.8538   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885   -1.5199   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -1.0675   -2.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -0.6195   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766    0.7945   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072    1.1249   -1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    1.8237   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708   -2.0660    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4925   -2.0422   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9821   -2.0373   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554    0.2830   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7909    0.2635   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6694    1.4256    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8098   -0.1358    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5617   -1.3564   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134    0.0640   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -0.4632   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -0.3302    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    2.0667   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    2.0215    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    1.5997    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    3.0116    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    1.6431   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.1683    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    1.2194    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    2.6535    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.1582   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -0.2554   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.5641    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    2.0911    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.7316   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.7774   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    1.4822   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.1149   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -1.2102    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    0.4206    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -0.6954    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.7610    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420   -2.7636    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -4.3875    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -3.5717   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -1.6730   -2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    2.4814    0.4095 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  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 25 61  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.915 -12.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.249 -13.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.249 -15.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.915 -15.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.581 -15.070   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.582 -12.760   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.915 -11.220   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.581 -10.450   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.249 -10.450   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.581 -13.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.248 -12.760   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.086 -13.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.420 -12.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.753 -13.530   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.087 -12.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.421 -13.530   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.755 -12.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.088 -13.530   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.422 -12.760   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.756 -13.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.089 -12.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.423 -13.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.757 -12.760   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.090 -13.530   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.424 -12.760   0.000  0.00  0.00           C+0
CONECT    1    2   10    7                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   10                                                       
CONECT    6    2                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5    1   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0029683
HETATM    1  C1  UNL     1      -8.959  -1.646  -0.629  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.904  -0.125  -0.632  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.692   0.345   0.183  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.490  -0.243  -0.491  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.180   0.099   0.155  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.922   1.582   0.189  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.598   1.914   0.838  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.463   1.268   0.076  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.109   1.579   0.693  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.110   0.841  -0.210  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.318   1.041   0.263  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.186   0.279  -0.687  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.677   0.372  -0.367  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.970  -0.159   0.976  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.374  -0.220   1.454  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.268  -1.060   0.600  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.303  -2.445   0.870  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.996  -3.333   0.099  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.690  -2.854  -0.990  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.688  -1.520  -1.292  1.00  0.00           C  
HETATM   21  O1  UNL     1       8.396  -1.067  -2.393  1.00  0.00           O  
HETATM   22  C21 UNL     1       6.968  -0.620  -0.481  1.00  0.00           C  
HETATM   23  C22 UNL     1       7.077   0.794  -0.829  1.00  0.00           C  
HETATM   24  O2  UNL     1       7.807   1.125  -1.841  1.00  0.00           O  
HETATM   25  O3  UNL     1       6.467   1.824  -0.163  1.00  0.00           O  
HETATM   26  H1  UNL     1      -8.371  -2.066   0.225  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.493  -2.042  -1.576  1.00  0.00           H  
HETATM   28  H3  UNL     1      -9.982  -2.037  -0.595  1.00  0.00           H  
HETATM   29  H4  UNL     1      -8.855   0.283  -1.654  1.00  0.00           H  
HETATM   30  H5  UNL     1      -9.791   0.264  -0.131  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.669   1.426   0.281  1.00  0.00           H  
HETATM   32  H7  UNL     1      -7.810  -0.136   1.175  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.562  -1.356  -0.506  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.413   0.064  -1.563  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.405  -0.463  -0.422  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.160  -0.330   1.177  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.022   2.067  -0.781  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.709   2.021   0.849  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.585   1.600   1.900  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.434   3.012   0.841  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.420   1.643  -0.965  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.570   0.168   0.154  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.025   1.219   1.719  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.934   2.653   0.553  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.230   1.158  -1.263  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.302  -0.255  -0.186  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.382   0.564   1.284  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.609   2.091   0.342  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.070   0.732  -1.694  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.866  -0.777  -0.764  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.895   1.482  -0.407  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.206  -0.115  -1.201  1.00  0.00           H  
HETATM   53  H28 UNL     1       3.549  -1.210   1.087  1.00  0.00           H  
HETATM   54  H29 UNL     1       3.336   0.421   1.724  1.00  0.00           H  
HETATM   55  H30 UNL     1       5.339  -0.695   2.497  1.00  0.00           H  
HETATM   56  H31 UNL     1       5.807   0.761   1.590  1.00  0.00           H  
HETATM   57  H32 UNL     1       5.742  -2.764   1.734  1.00  0.00           H  
HETATM   58  H33 UNL     1       7.012  -4.387   0.319  1.00  0.00           H  
HETATM   59  H34 UNL     1       8.242  -3.572  -1.604  1.00  0.00           H  
HETATM   60  H35 UNL     1       8.921  -1.673  -2.998  1.00  0.00           H  
HETATM   61  H36 UNL     1       7.005   2.481   0.410  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   17   22
CONECT   17   18   57
CONECT   18   19   19   58
CONECT   19   20   59
CONECT   20   21   22   22
CONECT   21   60
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   61
END

HMDB0029683
     RDKit          3D
2-Hydroxy-6-pentadecylbenzoic acid
 61 61  0  0  0  0  0  0  0  0999 V2000
   -8.9586   -1.6461   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9041   -0.1252   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919    0.3446    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902   -0.2430   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    0.0990    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.5820    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    1.9141    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    1.2675    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.5787    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    0.8410   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.0409    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.2792   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    0.3723   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.1594    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -0.2199    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -1.0596    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030   -2.4455    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962   -3.3329    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905   -2.8538   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885   -1.5199   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -1.0675   -2.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -0.6195   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766    0.7945   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072    1.1249   -1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    1.8237   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708   -2.0660    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4925   -2.0422   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9821   -2.0373   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554    0.2830   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7909    0.2635   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6694    1.4256    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8098   -0.1358    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5617   -1.3564   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134    0.0640   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -0.4632   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -0.3302    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    2.0667   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    2.0215    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    1.5997    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    3.0116    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    1.6431   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.1683    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    1.2194    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    2.6535    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.1582   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -0.2554   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.5641    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    2.0911    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.7316   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.7774   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    1.4822   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.1149   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -1.2102    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    0.4206    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -0.6954    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.7610    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420   -2.7636    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -4.3875    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -3.5717   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -1.6730   -2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    2.4814    0.4095 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  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 25 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Anacardic acid	Kegg
Anacardate	Generator
2-Hydroxy-6-pentadecylbenzoate	Generator
(15:0)-Anacardic acid	HMDB
2-Hydroxy-6-pentadecyl-benzoic acid	HMDB
22:0-Anacardic acid	HMDB
6-Pentadecylsalicylic acid	HMDB, MeSH
Cyclogallipharic acid	HMDB
Hydrogenated anacardic acid	HMDB
Hydroginkgolic acid	HMDB
6-(8(Z),11(Z),14-Pentadecatrienyl)salicylic acid	MeSH, HMDB
6-(8,11,14-Pentadecatrienyl)salicylic acid	MeSH, HMDB
6-Nonadecyl salicylic acid	MeSH, HMDB
6-Pentadecyl salicylate	Generator
6-Pentadecyl salicylic acid	MeSH

Chemical Formula

C₂₂H₃₆O₃

Average Molecular Weight

348.5194

Monoisotopic Molecular Weight

348.266445018

IUPAC Name

2-hydroxy-6-pentadecylbenzoic acid

Traditional Name

6-pentadecylsalicylic acid

CAS Registry Number

16611-84-0

SMILES

CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O

InChI Identifier

InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)

InChI Key

ADFWQBGTDJIESE-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

hydroxybenzoic acid (CHEBI:2696 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029683)
Cell membrane (HMDB: HMDB0029683)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029683)

Source

Endogenous

Endogenous (HMDB: HMDB0029683)

Plant

Plant (HMDB: HMDB0029683)

Exogenous

Food

Food (HMDB: HMDB0029683)

Nut

Cashew nut (FooDB: FOOD00011)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0029683)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92.5 - 93 °C	Not Available
Boiling Point	474.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00059 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.960 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0003 g/L	ALOGPS
logP	8.13	ALOGPS
logP	8.71	ChemAxon
logS	-6.1	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	15	ChemAxon
Refractivity	104.75 m³·mol⁻¹	ChemAxon
Polarizability	44.1 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]+	190.758	31661259
DarkChem	[M-H]-	192.297	31661259
DeepCCS	[M+H]+	190.678	30932474
DeepCCS	[M-H]-	188.127	30932474
DeepCCS	[M-2H]-	221.332	30932474
DeepCCS	[M+Na]+	197.388	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	197.8	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	198.4	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.	11.79 minutes	32390414
Predicted by Siyang on May 30, 2022	26.9358 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3632.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	777.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	301.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	408.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	680.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1271.7 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	1255.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2478.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	769.3 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	2271.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	909.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	626.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	776.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	637.6 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-6-pentadecylbenzoic acid	CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O	3993.8	Standard polar	33892256
2-Hydroxy-6-pentadecylbenzoic acid	CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O	2699.2	Standard non polar	33892256
2-Hydroxy-6-pentadecylbenzoic acid	CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O	2824.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-6-pentadecylbenzoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O	2847.0	Semi standard non polar	33892256
2-Hydroxy-6-pentadecylbenzoic acid,1TMS,isomer #2	CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C	2770.2	Semi standard non polar	33892256
2-Hydroxy-6-pentadecylbenzoic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2844.9	Semi standard non polar	33892256
2-Hydroxy-6-pentadecylbenzoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	3091.2	Semi standard non polar	33892256
2-Hydroxy-6-pentadecylbenzoic acid,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	3015.9	Semi standard non polar	33892256
2-Hydroxy-6-pentadecylbenzoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3300.6	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-pentadecylbenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kg6-9851000000-887108bb0e342a56154e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-004i-7301900000-419c615492dba57d7159	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid DI-ESI-qTof , Negative-QTOF	splash10-0udi-0009000000-da505a02129f0ac0b646	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 10V, Positive-QTOF	splash10-0002-0009000000-c0a083f9713cff85db0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 20V, Positive-QTOF	splash10-0k9t-4719000000-5c3242e23bf73c7227c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 40V, Positive-QTOF	splash10-052g-4930000000-9414d264add0557b9711	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 10V, Negative-QTOF	splash10-0f6t-0009000000-5ec726d0f1d9eaa187f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 20V, Negative-QTOF	splash10-0udi-0019000000-6ac5e9ccc4e53cbfb56a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 40V, Negative-QTOF	splash10-0udr-0595000000-d3caf3857dc842b52cea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 10V, Negative-QTOF	splash10-0002-0009000000-44b45e6456642b118969	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 20V, Negative-QTOF	splash10-0udi-1109000000-5d446dc12594c34090aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 40V, Negative-QTOF	splash10-05tg-3962000000-3e16e258a3cae1089bd8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 10V, Positive-QTOF	splash10-0002-0009000000-65c5edd2475dc0270ca4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 20V, Positive-QTOF	splash10-0f72-2928000000-7ec2a780e9367980d864	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-pentadecylbenzoic acid 40V, Positive-QTOF	splash10-0a5l-9500000000-f1cc7843aae6e13b484d	2021-09-25	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

167551

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1681091

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-pentadecylbenzoic acid (HMDB0029683)

MOL for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

3D MOL for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

3D SDF for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

3D-SDF for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

PDB for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

3D PDB for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

SMILES for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

INCHI for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

Structure for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

3D Structure for HMDB0029683 (2-Hydroxy-6-pentadecylbenzoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra