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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:44 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031059

Secondary Accession Numbers

HMDB31059

Metabolite Identification

Common Name

2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid

Description

2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid, also known as 6-pentadecylsalicylic acid or anacardic acid, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review very few articles have been published on 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid.

Structure

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

HMDB0031059
     RDKit          3D
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
    7.8199   -2.3413    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -2.9411    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -2.2302    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -0.8654    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    0.2490   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    1.6040    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    2.4134    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    2.0346   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    2.9747   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    2.4570    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.1684   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.5549   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.4353   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    0.7148    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.6005   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -1.2337    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146   -2.1922    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811   -2.7830    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -2.4660    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580   -1.5050    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2722   -1.2418    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.8876   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266    0.0838   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    0.6581   -1.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3792    0.4755   -1.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -1.3273    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607   -2.8094    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -3.9487    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -2.1950   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -2.7746    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -0.7400    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    0.1205   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.5679    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    2.1279    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    3.4342    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.0309   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    3.1784   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.9227   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    3.2367   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.3041    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.4464   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    1.3106   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.1500    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -0.3488   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.5757   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.4381    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.3769    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    0.4174    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.3208   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -0.5397   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -2.4703    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -3.5308    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213   -2.9377    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729   -0.6436   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313    1.4124   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 25 55  1  0
M  END


  Mrv0541 05061305422D          

 25 25  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    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
   12.8605   -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
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031059

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(CCCCCCC\C=C\C\C=C\CC=C)C=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O3/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/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7+

> <INCHI_KEY>
QUVGEKPNSCFQIR-AOSYACOCSA-N

> <FORMULA>
C22H30O3

> <MOLECULAR_WEIGHT>
342.4718

> <EXACT_MASS>
342.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.34257377009681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoic acid

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
7.686814802000001

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.364273313389209

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.640733551078049

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287065354678508

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.02759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031059
     RDKit          3D
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
    7.8199   -2.3413    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -2.9411    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -2.2302    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -0.8654    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    0.2490   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    1.6040    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    2.4134    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    2.0346   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    2.9747   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    2.4570    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.1684   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.5549   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.4353   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    0.7148    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.6005   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -1.2337    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146   -2.1922    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811   -2.7830    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -2.4660    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580   -1.5050    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2722   -1.2418    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.8876   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266    0.0838   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    0.6581   -1.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3792    0.4755   -1.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -1.3273    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607   -2.8094    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -3.9487    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -2.1950   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -2.7746    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -0.7400    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    0.1205   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.5679    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    2.1279    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    3.4342    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.0309   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    3.1784   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.9227   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    3.2367   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.3041    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.4464   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    1.3106   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.1500    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -0.3488   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.5757   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.4381    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.3769    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    0.4174    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.3208   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -0.5397   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -2.4703    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -3.5308    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213   -2.9377    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729   -0.6436   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313    1.4124   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 25 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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.672  -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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15   17   18                                                       
CONECT   16   14   19                                                       
CONECT   17   15   19                                                       
CONECT   18   15   20                                                       
CONECT   19   16   17   21                                                  
CONECT   20   18   21   23                                                  
CONECT   21   19   20   22                                                  
CONECT   22   21   24   25                                                  
CONECT   23   20                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0031059
HETATM    1  C1  UNL     1       7.820  -2.341   1.182  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.885  -2.941   0.476  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.635  -2.230   0.147  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.657  -0.865   0.729  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.568   0.249  -0.006  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.589   1.604   0.558  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.397   2.413   0.293  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.325   2.035  -0.395  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.196   2.975  -0.575  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.896   2.457   0.002  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.565   1.168  -0.701  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.722   0.555  -0.200  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.907   1.435  -0.386  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.128   0.715   0.173  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.390  -0.600  -0.524  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.615  -1.234   0.053  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.415  -2.192   1.058  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.481  -2.783   1.671  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.761  -2.466   1.332  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.958  -1.505   0.322  1.00  0.00           C  
HETATM   21  O1  UNL     1      -8.272  -1.242   0.040  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.892  -0.888  -0.320  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.127   0.084  -1.382  1.00  0.00           C  
HETATM   24  O2  UNL     1      -5.172   0.658  -1.983  1.00  0.00           O  
HETATM   25  O3  UNL     1      -7.379   0.475  -1.840  1.00  0.00           O  
HETATM   26  H1  UNL     1       7.667  -1.327   1.519  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.761  -2.809   1.458  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.039  -3.949   0.143  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.574  -2.195  -0.966  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.740  -2.775   0.543  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.746  -0.740   1.792  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.476   0.121  -1.069  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.716   1.568   1.679  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.513   2.128   0.198  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.411   3.434   0.715  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.337   1.031  -0.797  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.107   3.178  -1.668  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.413   3.923  -0.052  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.136   3.237  -0.119  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.072   2.304   1.086  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.377   0.446  -0.480  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.523   1.311  -1.779  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.620   0.150   0.823  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.872  -0.349  -0.863  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.155   1.576  -1.480  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.812   2.438   0.025  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.994   1.377   0.227  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.899   0.417   1.254  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.530  -1.321  -0.279  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.373  -0.540  -1.613  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.422  -2.470   1.356  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.318  -3.531   2.455  1.00  0.00           H  
HETATM   53  H28 UNL     1      -7.621  -2.938   1.821  1.00  0.00           H  
HETATM   54  H29 UNL     1      -8.673  -0.644  -0.586  1.00  0.00           H  
HETATM   55  H30 UNL     1      -7.631   1.412  -2.081  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   28
CONECT    3    4   29   30
CONECT    4    5    5   31
CONECT    5    6   32
CONECT    6    7   33   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   17   22
CONECT   17   18   51
CONECT   18   19   19   52
CONECT   19   20   53
CONECT   20   21   22   22
CONECT   21   54
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   55
END

HMDB0031059
     RDKit          3D
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
    7.8199   -2.3413    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -2.9411    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -2.2302    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -0.8654    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    0.2490   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    1.6040    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    2.4134    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    2.0346   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    2.9747   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    2.4570    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.1684   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.5549   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.4353   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    0.7148    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.6005   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -1.2337    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146   -2.1922    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811   -2.7830    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -2.4660    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580   -1.5050    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2722   -1.2418    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.8876   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266    0.0838   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    0.6581   -1.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3792    0.4755   -1.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -1.3273    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607   -2.8094    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -3.9487    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -2.1950   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -2.7746    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -0.7400    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    0.1205   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.5679    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    2.1279    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    3.4342    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.0309   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    3.1784   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.9227   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    3.2367   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.3041    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.4464   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    1.3106   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.1500    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -0.3488   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.5757   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.4381    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.3769    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    0.4174    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.3208   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -0.5397   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -2.4703    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -3.5308    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213   -2.9377    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729   -0.6436   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313    1.4124   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoate	Generator
(8E11E	HMDB
14E)-Anacardic acid	HMDB
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid, 9ci	HMDB
2-Hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoate	HMDB
6-Nonadecyl salicylic acid	HMDB
6-Pentadecylsalicylic acid	HMDB
Anacardic acid	HMDB
6-(8(Z),11(Z),14-Pentadecatrienyl)salicylic acid	HMDB
6-(8,11,14-Pentadecatrienyl)salicylic acid	HMDB
6-Pentadecyl salicylic acid	HMDB

Chemical Formula

C₂₂H₃₀O₃

Average Molecular Weight

342.4718

Monoisotopic Molecular Weight

342.219494826

IUPAC Name

2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoic acid

Traditional Name

2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoic acid

CAS Registry Number

103904-73-0

SMILES

OC(=O)C1=C(CCCCCCC\C=C\C\C=C\CC=C)C=CC=C1O

InChI Identifier

InChI=1S/C22H30O3/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/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7+

InChI Key

QUVGEKPNSCFQIR-AOSYACOCSA-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: HMDB0031059)

Cellular substructure

Membrane (HMDB: HMDB0031059)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031059)

Source

Endogenous

Endogenous (HMDB: HMDB0031059)

Plant

Plant (HMDB: HMDB0031059)

Exogenous

Food

Food (HMDB: HMDB0031059)

Nut

Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.002 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00024 g/L	ALOGPS
logP	6.74	ALOGPS
logP	7.69	ChemAxon
logS	-6.2	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	107.03 m³·mol⁻¹	ChemAxon
Polarizability	40.34 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]+	189.967	31661259
DarkChem	[M-H]-	188.581	31661259
DeepCCS	[M+H]+	183.617	30932474
DeepCCS	[M-H]-	181.158	30932474
DeepCCS	[M-2H]-	215.195	30932474
DeepCCS	[M+Na]+	190.547	30932474
AllCCS	[M+H]+	191.6	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	193.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid	OC(=O)C1=C(CCCCCCC\C=C\C\C=C\CC=C)C=CC=C1O	3933.3	Standard polar	33892256
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid	OC(=O)C1=C(CCCCCCC\C=C\C\C=C\CC=C)C=CC=C1O	2530.0	Standard non polar	33892256
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid	OC(=O)C1=C(CCCCCCC\C=C\C\C=C\CC=C)C=CC=C1O	2830.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid,1TMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C	2756.2	Semi standard non polar	33892256
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid,1TMS,isomer #2	C=CC/C=C/C/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O	2833.6	Semi standard non polar	33892256
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid,2TMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2823.2	Semi standard non polar	33892256
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid,1TBDMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	3003.3	Semi standard non polar	33892256
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid,1TBDMS,isomer #2	C=CC/C=C/C/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	3082.6	Semi standard non polar	33892256
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid,2TBDMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3270.2	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-(8,11,14-pentadecatrienyl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v4l-2931000000-483bf7860b26299b7ee4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00di-4805900000-3df7a931b20269796e88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)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-(8,11,14-pentadecatrienyl)benzoic acid 10V, Positive-QTOF	splash10-0006-1039000000-9bed7fdaec1729550f2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 20V, Positive-QTOF	splash10-0005-7695000000-b35f3c76fc3ed103462e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 40V, Positive-QTOF	splash10-002f-3920000000-684ca82fd119255828e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 10V, Negative-QTOF	splash10-0007-0069000000-0c9dcbeee9813aed437e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 20V, Negative-QTOF	splash10-0002-0092000000-ca30f53549c5ead4b125	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 40V, Negative-QTOF	splash10-0002-1290000000-831515dadce6ef31f602	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 10V, Positive-QTOF	splash10-05fr-0090000000-14f30e6e0f7229b22dff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 20V, Positive-QTOF	splash10-05i0-3390000000-887a3e8e193f2189afbd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 40V, Positive-QTOF	splash10-05ec-5930000000-1534609ba63901ef73e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 10V, Negative-QTOF	splash10-0006-0029000000-6876d40675e158582430	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 20V, Negative-QTOF	splash10-0002-1392000000-e51d6c9686b0e1b8d5fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid 40V, Negative-QTOF	splash10-014i-2190000000-f773b3e306b3a407c185	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

FDB003061

KNApSAcK ID

Not Available

Chemspider ID

4534900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5388781

PDB ID

Not Available

ChEBI ID

558148

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824491

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-(8,11,14-pentadecatrienyl)benzoic acid (HMDB0031059)

MOL for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

3D MOL for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

3D SDF for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

3D-SDF for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

PDB for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

3D PDB for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

SMILES for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

INCHI for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

Structure for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

3D Structure for HMDB0031059 (2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra