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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:41 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038523

Secondary Accession Numbers

HMDB38523

Metabolite Identification

Common Name

Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate

Description

Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate has been detected, but not quantified in, fats and oils. This could make methyl 2-(10-heptadecenyl)-6-hydroxybenzoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate.

Structure

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


  Mrv0541 05061310302D          

 28 28  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28  2  1  0  0  0  0
 28 25  1  0  0  0  0
M  END

HMDB0038523
     RDKit          3D
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate
 68 68  0  0  0  0  0  0  0  0999 V2000
    7.4526    1.4163   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467    0.1737   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -1.0967   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753   -1.4896   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273   -1.6578    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -0.4453    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -0.8244    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.7023    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -0.1467    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.0898    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    0.8902    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.1237    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.3217    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.9328    1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    1.4989    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    0.5452   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124    0.1467    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312   -0.7786    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918   -2.1606    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680   -3.0764   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968   -2.5857   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385   -1.2318   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3862   -0.7411   -2.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495   -0.2880   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783    1.1002   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679    1.4466   -1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777    2.1223   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4484    3.4864   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465    2.0813   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196    1.9766   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989    1.2206   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    0.1115   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.2751   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -1.9163   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -1.1745   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055   -2.5123   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -0.8309    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374   -2.1412    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -2.4670    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    0.0974   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680    0.2513    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -1.2502    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.0342    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    0.0029   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.9412   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.4046   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    1.9316    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.8767    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.6102    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -1.1172    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.1678   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.1515    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.6455    2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.7706    2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    1.6859    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    2.4775    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    1.7303   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.9722   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -0.4055   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -0.4769    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    0.9847    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -2.5231    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916   -4.1455   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220   -3.2776   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9919   -1.3353   -2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    4.1045   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    3.7483   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332    3.6861   -0.7136 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
 27 28  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
M  END


  Mrv0541 05061310302D          

 28 28  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28  2  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038523

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(26)24(22)25(27)28-2/h8-9,18,20-21,26H,3-7,10-17,19H2,1-2H3/b9-8-

> <INCHI_KEY>
ASEOLGYFIXYYFV-HJWRWDBZSA-N

> <FORMULA>
C25H40O3

> <MOLECULAR_WEIGHT>
388.5833

> <EXACT_MASS>
388.297745146

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.906898477709895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
9.587755831

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.836423956723037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.288560636279585

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
119.83799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038523
     RDKit          3D
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate
 68 68  0  0  0  0  0  0  0  0999 V2000
    7.4526    1.4163   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467    0.1737   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -1.0967   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753   -1.4896   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273   -1.6578    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -0.4453    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -0.8244    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.7023    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -0.1467    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.0898    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    0.8902    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.1237    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.3217    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.9328    1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    1.4989    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    0.5452   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124    0.1467    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312   -0.7786    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918   -2.1606    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680   -3.0764   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968   -2.5857   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385   -1.2318   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3862   -0.7411   -2.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495   -0.2880   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783    1.1002   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679    1.4466   -1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777    2.1223   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4484    3.4864   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465    2.0813   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196    1.9766   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989    1.2206   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    0.1115   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.2751   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -1.9163   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -1.1745   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055   -2.5123   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -0.8309    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374   -2.1412    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -2.4670    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    0.0974   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680    0.2513    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -1.2502    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.0342    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    0.0029   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.9412   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.4046   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    1.9316    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.8767    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.6102    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -1.1172    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.1678   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.1515    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.6455    2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.7706    2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    1.6859    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    2.4775    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    1.7303   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.9722   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -0.4055   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -0.4769    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    0.9847    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -2.5231    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916   -4.1455   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220   -3.2776   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9919   -1.3353   -2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    4.1045   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    3.7483   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332    3.6861   -0.7136 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
 27 28  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  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       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.340 -10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   28                                                            
CONECT    3    1    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   17                                                       
CONECT   17   16   19                                                       
CONECT   18   20   21                                                       
CONECT   19   17   22                                                       
CONECT   20   18   22                                                       
CONECT   21   18   23                                                       
CONECT   22   19   20   24                                                  
CONECT   23   21   24   26                                                  
CONECT   24   22   23   25                                                  
CONECT   25   24   27   28                                                  
CONECT   26   23                                                            
CONECT   27   25                                                            
CONECT   28    2   25                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0038523
HETATM    1  C1  UNL     1       7.453   1.416  -1.631  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.847   0.174  -2.196  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.496  -1.097  -1.827  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.675  -1.490  -0.432  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.527  -1.658   0.456  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.719  -0.445   0.780  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.611  -0.824   1.706  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.339  -0.702   1.493  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.804  -0.147   0.247  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.981   1.090   0.452  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.808   0.890   1.337  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.149  -0.124   0.818  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.347  -0.322   1.724  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.156   0.933   1.924  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.712   1.499   0.649  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.627   0.545  -0.066  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.812   0.147   0.772  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.731  -0.779   0.055  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.592  -2.161   0.275  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.368  -3.076  -0.383  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.297  -2.586  -1.276  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.439  -1.232  -1.495  1.00  0.00           C  
HETATM   23  O1  UNL     1      -8.386  -0.741  -2.405  1.00  0.00           O  
HETATM   24  C23 UNL     1      -6.650  -0.288  -0.826  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.878   1.100  -1.091  1.00  0.00           C  
HETATM   26  O2  UNL     1      -7.768   1.447  -1.910  1.00  0.00           O  
HETATM   27  O3  UNL     1      -6.178   2.122  -0.498  1.00  0.00           O  
HETATM   28  C25 UNL     1      -6.448   3.486  -0.797  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.947   2.081  -2.361  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.620   1.977  -1.122  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.199   1.221  -0.833  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.760   0.112  -2.201  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.092   0.275  -3.347  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.887  -1.916  -2.327  1.00  0.00           H  
HETATM   35  H7  UNL     1       8.478  -1.175  -2.392  1.00  0.00           H  
HETATM   36  H8  UNL     1       8.206  -2.512  -0.459  1.00  0.00           H  
HETATM   37  H9  UNL     1       8.434  -0.831   0.112  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.837  -2.141   1.440  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.865  -2.467   0.013  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.413   0.097  -0.078  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.368   0.251   1.383  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.951  -1.250   2.663  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.646  -1.034   2.290  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.526   0.003  -0.565  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.105  -0.941  -0.163  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.624   1.405  -0.572  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.608   1.932   0.827  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.314   1.877   1.517  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.212   0.610   2.354  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.332  -1.117   0.709  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.543   0.168  -0.174  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.943  -1.152   1.284  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.955  -0.645   2.712  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.969   0.771   2.687  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.493   1.686   2.395  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.191   2.478   0.852  1.00  0.00           H  
HETATM   57  H29 UNL     1      -1.840   1.730  -0.009  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.878   0.972  -1.045  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.031  -0.406  -0.261  1.00  0.00           H  
HETATM   60  H32 UNL     1      -4.368  -0.477   1.618  1.00  0.00           H  
HETATM   61  H33 UNL     1      -5.330   0.985   1.255  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.859  -2.523   0.978  1.00  0.00           H  
HETATM   63  H35 UNL     1      -6.292  -4.146  -0.242  1.00  0.00           H  
HETATM   64  H36 UNL     1      -7.922  -3.278  -1.810  1.00  0.00           H  
HETATM   65  H37 UNL     1      -8.992  -1.335  -2.928  1.00  0.00           H  
HETATM   66  H38 UNL     1      -5.949   4.105  -0.044  1.00  0.00           H  
HETATM   67  H39 UNL     1      -6.054   3.748  -1.784  1.00  0.00           H  
HETATM   68  H40 UNL     1      -7.533   3.686  -0.714  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    8   42
CONECT    8    9   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   19   24
CONECT   19   20   62
CONECT   20   21   21   63
CONECT   21   22   64
CONECT   22   23   24   24
CONECT   23   65
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   66   67   68
END

HMDB0038523
     RDKit          3D
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate
 68 68  0  0  0  0  0  0  0  0999 V2000
    7.4526    1.4163   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467    0.1737   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -1.0967   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753   -1.4896   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273   -1.6578    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -0.4453    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -0.8244    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.7023    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -0.1467    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.0898    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    0.8902    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7119    1.4989    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7312   -0.7786    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918   -2.1606    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680   -3.0764   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968   -2.5857   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385   -1.2318   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3862   -0.7411   -2.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495   -0.2880   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1989    1.2206   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    0.1115   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.2751   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -1.9163   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -1.1745   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055   -2.5123   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -0.8309    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374   -2.1412    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -2.4670    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    0.0974   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680    0.2513    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -1.2502    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.0342    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    0.0029   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.9412   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.4046   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    1.9316    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.8767    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.6102    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -1.1172    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.1678   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.1515    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.6455    2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.7706    2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    1.6859    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    2.4775    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5332    3.6861   -0.7136 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
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 28 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoic acid	Generator
Methyl 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid	HMDB

Chemical Formula

C₂₅H₄₀O₃

Average Molecular Weight

388.5833

Monoisotopic Molecular Weight

388.297745146

IUPAC Name

methyl 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoate

Traditional Name

methyl 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoate

CAS Registry Number

111047-31-5

SMILES

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

InChI Identifier

InChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(26)24(22)25(27)28-2/h8-9,18,20-21,26H,3-7,10-17,19H2,1-2H3/b9-8-

InChI Key

ASEOLGYFIXYYFV-HJWRWDBZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038523)

Cellular substructure

Membrane (HMDB: HMDB0038523)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038523)

Source

Exogenous

Food

Food (HMDB: HMDB0038523)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0038523)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.0e-05 g/L	ALOGPS
logP	8.97	ALOGPS
logP	9.59	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	119.84 m³·mol⁻¹	ChemAxon
Polarizability	48.91 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]+	202.535	31661259
DarkChem	[M-H]-	202.017	31661259
DeepCCS	[M+H]+	208.911	30932474
DeepCCS	[M-H]-	205.459	30932474
DeepCCS	[M-2H]-	240.902	30932474
DeepCCS	[M+Na]+	217.192	30932474
AllCCS	[M+H]+	206.3	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.1	32859911
AllCCS	[M-H]-	204.0	32859911
AllCCS	[M+Na-2H]-	206.5	32859911
AllCCS	[M+HCOO]-	209.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate	CCCCCC\C=C/CCCCCCCCCC1=C(C(=O)OC)C(O)=CC=C1	3409.0	Standard polar	33892256
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate	CCCCCC\C=C/CCCCCCCCCC1=C(C(=O)OC)C(O)=CC=C1	2867.0	Standard non polar	33892256
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate	CCCCCC\C=C/CCCCCCCCCC1=C(C(=O)OC)C(O)=CC=C1	2974.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate,1TMS,isomer #1	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC	2932.5	Semi standard non polar	33892256
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate,1TBDMS,isomer #1	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC	3147.5	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 - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avi-5945000000-c3ccad1ecc25b27498ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate GC-MS (1 TMS) - 70eV, Positive	splash10-009b-9753800000-8fb27959ddd75155ff8a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 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 - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 10V, Positive-QTOF	splash10-000i-0009000000-ad811fb050abff5cce50	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 20V, Positive-QTOF	splash10-059i-5469000000-dcea338ddaebf71c082e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 40V, Positive-QTOF	splash10-0096-4982000000-95048dec1b7951d10fe0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 10V, Negative-QTOF	splash10-000i-0009000000-a1e0cfad07dfdf2a27ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 20V, Negative-QTOF	splash10-000i-0009000000-3eaf93665002d810ffec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 40V, Negative-QTOF	splash10-004i-3119000000-4c177135af05b1225376	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 10V, Positive-QTOF	splash10-000i-0019000000-ea40230340289c890911	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 20V, Positive-QTOF	splash10-00kr-3369000000-5fff86cc2d1b5a823d6d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 40V, Positive-QTOF	splash10-014i-9411000000-495a4c649b42f47875a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 10V, Negative-QTOF	splash10-000i-0009000000-cd8429983164064ec2d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 20V, Negative-QTOF	splash10-002r-0109000000-300a86bd8b55085613bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate 40V, Negative-QTOF	splash10-00dl-3933000000-b00a0f51e51c6a54a300	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

FDB017906

KNApSAcK ID

Not Available

Chemspider ID

30777263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752389

PDB ID

Not Available

ChEBI ID

169431

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate (HMDB0038523)

MOL for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

3D MOL for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

3D SDF for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

3D-SDF for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

PDB for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

3D PDB for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

SMILES for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

INCHI for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

Structure for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

3D Structure for HMDB0038523 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra