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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:37 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038522

Secondary Accession Numbers

HMDB38522

Metabolite Identification

Common Name

2-(10-Heptadecenyl)-6-hydroxybenzoic acid

Description

2-(10-Heptadecenyl)-6-hydroxybenzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-(10-Heptadecenyl)-6-hydroxybenzoic acid has been detected, but not quantified in, fats and oils. This could make 2-(10-heptadecenyl)-6-hydroxybenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(10-Heptadecenyl)-6-hydroxybenzoic acid.

Structure

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


  Mrv0541 05061310302D          

 27 27  0  0  0  0            999 V2000
    4.2868    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
    5.7158    1.6500    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
    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
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
M  END

HMDB0038522
     RDKit          3D
2-(10-Heptadecenyl)-6-hydroxybenzoic acid
 65 65  0  0  0  0  0  0  0  0999 V2000
    6.7132    3.4614    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659    2.6274    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378    1.3685   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041    0.6971    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -0.5619    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.2659   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.5535   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -1.8533   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.8938    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.6305   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    0.3399   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    0.6610   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.5665   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -0.1064   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -1.1954   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403   -2.0351   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -1.4562   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   -0.4103    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    0.9311   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    1.9633    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    1.6855    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    0.3899    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.1096    3.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.6514    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.9844    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -2.1482    3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152   -3.1634    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    3.1144    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    3.3137    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591    4.5109    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    3.1839   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508    2.2874    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311    0.7185   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    1.6891   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588    1.3736    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    0.4945    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -1.0296    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -1.3068    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.5421   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.0504   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -2.2989   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.8626   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.0369    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.4189    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.2583   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -1.5909   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    1.2887    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.0936    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    1.4349   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    1.1588   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -0.9910   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -1.2752   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.8163   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    0.1952   -3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -1.8277   -3.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -0.7047   -3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -2.7467   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601   -2.7869   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -2.2650   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672   -1.0201   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    1.1201   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    2.9746    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    2.5109    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    0.8836    4.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -3.9801    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  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  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 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
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 27 65  1  0
M  END


  Mrv0541 05061310302D          

 27 27  0  0  0  0            999 V2000
    4.2868    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
    5.7158    1.6500    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
    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
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038522

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-

> <INCHI_KEY>
MBYNDKVOZOAOIS-FPLPWBNLSA-N

> <FORMULA>
C24H38O3

> <MOLECULAR_WEIGHT>
374.5567

> <EXACT_MASS>
374.282095082

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.87294568865904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid

> <ALOGPS_LOGP>
8.50

> <JCHEM_LOGP>
9.241861775

> <ALOGPS_LOGS>
-6.42

> <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>
115.06889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038522
     RDKit          3D
2-(10-Heptadecenyl)-6-hydroxybenzoic acid
 65 65  0  0  0  0  0  0  0  0999 V2000
    6.7132    3.4614    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659    2.6274    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378    1.3685   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041    0.6971    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -0.5619    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.2659   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.5535   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -1.8533   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.8938    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.6305   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    0.3399   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    0.6610   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.5665   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -0.1064   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -1.1954   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403   -2.0351   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -1.4562   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   -0.4103    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    0.9311   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    1.9633    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    1.6855    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    0.3899    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.1096    3.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.6514    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.9844    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -2.1482    3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152   -3.1634    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    3.1144    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    3.3137    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591    4.5109    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    3.1839   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508    2.2874    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311    0.7185   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    1.6891   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588    1.3736    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    0.4945    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -1.0296    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -1.3068    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.5421   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.0504   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -2.2989   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.8626   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.0369    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.4189    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.2583   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -1.5909   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    1.2887    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.0936    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    1.4349   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    1.1588   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -0.9910   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -1.2752   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.8163   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    0.1952   -3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -1.8277   -3.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -0.7047   -3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -2.7467   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601   -2.7869   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -2.2650   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672   -1.0201   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    1.1201   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    2.9746    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    2.5109    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    0.8836    4.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -3.9801    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  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  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 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
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 27 65  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       8.002   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      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      25.340  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      24.006  -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   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   18                                                       
CONECT   17   19   20                                                       
CONECT   18   16   21                                                       
CONECT   19   17   21                                                       
CONECT   20   17   22                                                       
CONECT   21   18   19   23                                                  
CONECT   22   20   23   25                                                  
CONECT   23   21   22   24                                                  
CONECT   24   23   26   27                                                  
CONECT   25   22                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0038522
HETATM    1  C1  UNL     1       6.713   3.461   0.903  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.766   2.627   0.182  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.038   1.368  -0.310  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.504   0.697   0.929  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.782  -0.562   0.537  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.620  -0.266  -0.391  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.976  -1.553  -0.704  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.726  -1.853  -0.427  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.826  -0.894   0.247  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.656  -0.630  -0.706  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.307   0.340  -0.091  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.484   0.661  -0.955  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.304  -0.567  -1.287  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.461  -0.106  -2.160  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.358  -1.195  -2.570  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.040  -2.035  -1.570  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.037  -1.456  -0.644  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.602  -0.410   0.271  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.862   0.931  -0.074  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.453   1.963   0.727  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.767   1.686   1.903  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.500   0.390   2.268  1.00  0.00           C  
HETATM   23  O1  UNL     1      -3.819   0.110   3.434  1.00  0.00           O  
HETATM   24  C23 UNL     1      -4.930  -0.651   1.433  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.687  -1.984   1.901  1.00  0.00           C  
HETATM   26  O2  UNL     1      -4.095  -2.148   3.035  1.00  0.00           O  
HETATM   27  O3  UNL     1      -5.015  -3.163   1.286  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.677   3.114   1.973  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.706   3.314   0.503  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.059   4.511   0.892  1.00  0.00           H  
HETATM   31  H4  UNL     1       8.133   3.184  -0.685  1.00  0.00           H  
HETATM   32  H5  UNL     1       8.551   2.287   0.879  1.00  0.00           H  
HETATM   33  H6  UNL     1       7.731   0.718  -0.841  1.00  0.00           H  
HETATM   34  H7  UNL     1       6.199   1.689  -0.979  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.759   1.374   1.436  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.324   0.494   1.640  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.418  -1.030   1.491  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.468  -1.307   0.086  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.992   0.542  -0.047  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.117   0.050  -1.374  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.615  -2.299  -1.208  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.348  -2.863  -0.714  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.278   0.037   0.582  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.327  -1.419   1.125  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.026  -0.258  -1.679  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.111  -1.591  -0.883  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.187   1.289   0.196  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.696  -0.094   0.871  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.082   1.435  -0.438  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.114   1.159  -1.899  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.657  -0.991  -0.326  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.647  -1.275  -1.841  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.863   0.816  -1.808  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.901   0.195  -3.139  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.853  -1.828  -3.371  1.00  0.00           H  
HETATM   56  H29 UNL     1      -5.191  -0.705  -3.185  1.00  0.00           H  
HETATM   57  H30 UNL     1      -4.305  -2.747  -1.085  1.00  0.00           H  
HETATM   58  H31 UNL     1      -5.660  -2.787  -2.207  1.00  0.00           H  
HETATM   59  H32 UNL     1      -6.623  -2.265  -0.105  1.00  0.00           H  
HETATM   60  H33 UNL     1      -6.867  -1.020  -1.322  1.00  0.00           H  
HETATM   61  H34 UNL     1      -6.400   1.120  -1.000  1.00  0.00           H  
HETATM   62  H35 UNL     1      -5.668   2.975   0.434  1.00  0.00           H  
HETATM   63  H36 UNL     1      -4.442   2.511   2.537  1.00  0.00           H  
HETATM   64  H37 UNL     1      -3.524   0.884   4.012  1.00  0.00           H  
HETATM   65  H38 UNL     1      -4.421  -3.980   1.243  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    8   41
CONECT    8    9   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   57   58
CONECT   17   18   59   60
CONECT   18   19   19   24
CONECT   19   20   61
CONECT   20   21   21   62
CONECT   21   22   63
CONECT   22   23   24   24
CONECT   23   64
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   65
END

HMDB0038522
     RDKit          3D
2-(10-Heptadecenyl)-6-hydroxybenzoic acid
 65 65  0  0  0  0  0  0  0  0999 V2000
    6.7132    3.4614    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659    2.6274    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378    1.3685   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041    0.6971    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -0.5619    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.2659   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.5535   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -1.8533   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.8938    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.6305   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    0.3399   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    0.6610   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.5665   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -0.1064   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -1.1954   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403   -2.0351   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -1.4562   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   -0.4103    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    0.9311   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    1.9633    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    1.6855    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    0.3899    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.1096    3.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.6514    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.9844    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -2.1482    3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6767    3.1144    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    3.3137    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591    4.5109    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    3.1839   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508    2.2874    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311    0.7185   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    1.6891   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588    1.3736    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    0.4945    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -1.0296    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -1.3068    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.5421   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.0504   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -2.2989   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.8626   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.0369    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.4189    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.2583   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -1.5909   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    1.2887    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.0936    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    1.4349   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    1.1588   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -0.9910   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -1.2752   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.8163   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    0.1952   -3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -1.8277   -3.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -0.7047   -3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -2.7467   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601   -2.7869   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -2.2650   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672   -1.0201   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    1.1201   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    2.9746    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    2.5109    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    0.8836    4.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -3.9801    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(10-Heptadecenyl)-6-hydroxybenzoate	Generator
(e)-Heptadec-15-en-8-yl 2-hydroxybenzoate	HMDB
2-(10-Heptadecenyl)-6-hydroxybenzoic acid, 9ci	HMDB
6-(10-Heptadecenyl)salicylic acid	HMDB
[(e)-Heptadec-15-en-8-yl] 2-hydroxybenzoate	HMDB
2-[(10Z)-Heptadec-10-en-1-yl]-6-hydroxybenzoate	Generator

Chemical Formula

C₂₄H₃₈O₃

Average Molecular Weight

374.5567

Monoisotopic Molecular Weight

374.282095082

IUPAC Name

2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid

Traditional Name

2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid

CAS Registry Number

111047-30-4

SMILES

CCCCCC\C=C/CCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-

InChI Key

MBYNDKVOZOAOIS-FPLPWBNLSA-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: HMDB0038522)

Cellular substructure

Membrane (HMDB: HMDB0038522)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038522)

Source

Exogenous

Food

Food (HMDB: HMDB0038522)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0038522)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	45 - 46 °C	Not Available
Boiling Point	499.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	9.1e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	10.500 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	8.5	ALOGPS
logP	9.24	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	115.07 m³·mol⁻¹	ChemAxon
Polarizability	46.87 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]+	198.924	31661259
DarkChem	[M-H]-	199.763	31661259
DeepCCS	[M+H]+	206.075	30932474
DeepCCS	[M-H]-	202.623	30932474
DeepCCS	[M-2H]-	237.776	30932474
DeepCCS	[M+Na]+	214.066	30932474
AllCCS	[M+H]+	202.5	32859911
AllCCS	[M+H-H2O]+	200.0	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	201.7	32859911
AllCCS	[M+Na-2H]-	203.9	32859911
AllCCS	[M+HCOO]-	206.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(10-Heptadecenyl)-6-hydroxybenzoic acid	CCCCCC\C=C/CCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1	3995.3	Standard polar	33892256
2-(10-Heptadecenyl)-6-hydroxybenzoic acid	CCCCCC\C=C/CCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1	2881.4	Standard non polar	33892256
2-(10-Heptadecenyl)-6-hydroxybenzoic acid	CCCCCC\C=C/CCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1	3022.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(10-Heptadecenyl)-6-hydroxybenzoic acid,1TMS,isomer #1	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C	2965.6	Semi standard non polar	33892256
2-(10-Heptadecenyl)-6-hydroxybenzoic acid,1TMS,isomer #2	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O	3065.0	Semi standard non polar	33892256
2-(10-Heptadecenyl)-6-hydroxybenzoic acid,2TMS,isomer #1	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	3026.6	Semi standard non polar	33892256
2-(10-Heptadecenyl)-6-hydroxybenzoic acid,1TBDMS,isomer #1	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	3202.1	Semi standard non polar	33892256
2-(10-Heptadecenyl)-6-hydroxybenzoic acid,1TBDMS,isomer #2	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	3297.1	Semi standard non polar	33892256
2-(10-Heptadecenyl)-6-hydroxybenzoic acid,2TBDMS,isomer #1	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3457.6	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-(10-Heptadecenyl)-6-hydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-5932000000-d3ab8aea089cf2c3e722	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0umi-9612570000-a23fd51b578cbce569ae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic 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-(10-Heptadecenyl)-6-hydroxybenzoic acid 10V, Positive-QTOF	splash10-004i-0009000000-ad7fe198495f62be2c00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 20V, Positive-QTOF	splash10-004i-5449000000-ed15280375a6b7190fe1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 40V, Positive-QTOF	splash10-0006-5980000000-f559ffebc33a15ddef10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 10V, Negative-QTOF	splash10-00fr-0009000000-70de454b5db5b6931473	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 20V, Negative-QTOF	splash10-004i-0009000000-ffb28347ed3db73cd0ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 40V, Negative-QTOF	splash10-004i-1239000000-069f957f327a66697b4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 10V, Positive-QTOF	splash10-004i-0019000000-56ecf13b7761856f14d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 20V, Positive-QTOF	splash10-056r-5649000000-a4c696dad3e371a93193	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 40V, Positive-QTOF	splash10-017l-9401000000-95af2a77d288f5bc3df7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 10V, Negative-QTOF	splash10-00di-0009000000-114f5b5602e5722edc00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 20V, Negative-QTOF	splash10-00b9-0109000000-b3b3851160c9fde97283	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 40V, Negative-QTOF	splash10-05fu-4984000000-eb6fae40a2dcea0dc83e	2021-09-22	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

FDB017905

KNApSAcK ID

C00056457

Chemspider ID

4580130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5469634

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1681101

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-(10-Heptadecenyl)-6-hydroxybenzoic acid (HMDB0038522)

MOL for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

3D MOL for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

3D SDF for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

3D-SDF for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

PDB for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

3D PDB for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

SMILES for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

INCHI for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

Structure for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

3D Structure for HMDB0038522 (2-(10-Heptadecenyl)-6-hydroxybenzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra