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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:17:18 UTC

Update Date

2021-09-14 15:46:31 UTC

HMDB ID

HMDB0061662

Secondary Accession Numbers

HMDB61662

Metabolite Identification

Common Name

13-hydroxyoctadecanoic acid

Description

13-hydroxyoctadecanoic acid, also known as 13-hydroxystearate or 18:0(13-OH), belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 13-hydroxyoctadecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061662
     RDKit          3D
13-hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.6724    3.7372    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744    2.2678    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    1.9414    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    0.4235    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.0431    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -1.5507    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140   -1.8864   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -2.1318   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.8145    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -2.4267   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -1.9162   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -2.5219   -2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.2216   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.7234   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -0.5763   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    0.8675   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033    0.9036    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    2.3044    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    2.2565    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969    1.1612    1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611    3.4201    2.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576    4.2346    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4481    3.8628    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    4.1847    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6004    1.6680    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    1.9178    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    2.2776    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    2.4498   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -0.0154    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431    0.1697   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    0.3961   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    0.2930    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -2.0260    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086   -2.8702   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -3.2232   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.7383   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.6976    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.2019    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -3.5274   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -2.3565    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -2.2623   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -0.8266   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -2.0837   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -3.6020   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -2.6855   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.6346   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -0.3012   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.3126   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -1.0769   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -1.0697    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    1.2971   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    1.4564    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    0.3837   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.3420    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    2.7605   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    2.9269    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1372    3.4202    2.2888 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 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
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
M  END


  Mrv0541 04111415172D          

 21 20  0  0  0  0            999 V2000
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061662

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

> <INCHI_KEY>
MRWKWISFCDSNQN-UHFFFAOYSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.4766

> <EXACT_MASS>
300.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40529609364872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
5.759001580666666

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.48417303718234

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019912826163

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748229711340455

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.95509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DL-13-hydroxy stearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061662
     RDKit          3D
13-hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.6724    3.7372    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744    2.2678    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    1.9414    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    0.4235    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.0431    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -1.5507    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140   -1.8864   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -2.1318   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.8145    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -2.4267   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -1.9162   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -2.5219   -2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.2216   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.7234   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -0.5763   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    0.8675   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033    0.9036    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    2.3044    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    2.2565    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969    1.1612    1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611    3.4201    2.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576    4.2346    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4481    3.8628    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    4.1847    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6004    1.6680    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    1.9178    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    2.2776    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    2.4498   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -0.0154    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431    0.1697   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    0.3961   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    0.2930    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -2.0260    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086   -2.8702   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -3.2232   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.7383   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.6976    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.2019    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -3.5274   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -2.3565    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -2.2623   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -0.8266   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -2.0837   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -3.6020   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -2.6855   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.6346   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -0.3012   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.3126   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -1.0769   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -1.0697    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    1.2971   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    1.4564    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    0.3837   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.3420    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    2.7605   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    2.9269    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1372    3.4202    2.2888 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 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
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
M  END

HEADER    PROTEIN                                 11-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-APR-14         0                                  
HETATM    1  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.146  11.439   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.480   9.129   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.484   9.129   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0061662
HETATM    1  C1  UNL     1      -6.672   3.737   1.632  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.474   2.268   1.428  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.082   1.941   0.884  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.047   0.424   0.735  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.716  -0.043   0.200  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.780  -1.551   0.089  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.814  -1.886  -0.783  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.501  -2.132  -0.493  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.304  -1.815   0.338  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.079  -2.427  -0.277  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.181  -1.916  -1.653  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.430  -2.522  -2.267  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.659  -2.222  -1.459  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.911  -0.723  -1.338  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.174  -0.576  -0.503  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.552   0.867  -0.296  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.803   0.904   0.535  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.276   2.304   0.805  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.500   2.257   1.621  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.997   1.161   1.985  1.00  0.00           O  
HETATM   21  O3  UNL     1       8.161   3.420   2.024  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.758   4.235   2.007  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.448   3.863   2.427  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.064   4.185   0.706  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.600   1.668   2.355  1.00  0.00           H  
HETATM   26  H5  UNL     1      -7.188   1.918   0.648  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.289   2.278   1.601  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.886   2.450  -0.073  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.307  -0.015   1.699  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.843   0.170  -0.005  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.567   0.396  -0.803  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.916   0.293   0.875  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.996  -2.026   1.060  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.909  -2.870  -0.862  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.631  -3.223  -0.542  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.378  -1.738  -1.519  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.181  -0.698   0.465  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.407  -2.202   1.393  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.304  -3.527  -0.369  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.802  -2.356   0.394  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.647  -2.262  -2.340  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.200  -0.827  -1.711  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.554  -2.084  -3.265  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.342  -3.602  -2.375  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.622  -2.685  -0.467  1.00  0.00           H  
HETATM   46  H25 UNL     1       3.525  -2.635  -2.004  1.00  0.00           H  
HETATM   47  H26 UNL     1       2.033  -0.301  -0.815  1.00  0.00           H  
HETATM   48  H27 UNL     1       3.025  -0.313  -2.344  1.00  0.00           H  
HETATM   49  H28 UNL     1       5.002  -1.077  -1.035  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.992  -1.070   0.475  1.00  0.00           H  
HETATM   51  H30 UNL     1       4.772   1.297  -1.292  1.00  0.00           H  
HETATM   52  H31 UNL     1       3.778   1.456   0.203  1.00  0.00           H  
HETATM   53  H32 UNL     1       6.640   0.384  -0.005  1.00  0.00           H  
HETATM   54  H33 UNL     1       5.660   0.342   1.492  1.00  0.00           H  
HETATM   55  H34 UNL     1       6.550   2.760  -0.176  1.00  0.00           H  
HETATM   56  H35 UNL     1       5.509   2.927   1.299  1.00  0.00           H  
HETATM   57  H36 UNL     1       9.137   3.420   2.289  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7   34
CONECT    8    9   35   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   51   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   20   21
CONECT   21   57
END

HMDB0061662
     RDKit          3D
13-hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.6724    3.7372    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744    2.2678    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    1.9414    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    0.4235    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.0431    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -1.5507    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140   -1.8864   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -2.1318   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.8145    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -2.4267   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -1.9162   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -2.5219   -2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.2216   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.7234   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -0.5763   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    0.8675   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033    0.9036    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    2.3044    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    2.2565    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969    1.1612    1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611    3.4201    2.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576    4.2346    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4481    3.8628    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    4.1847    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6004    1.6680    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    1.9178    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    2.2776    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    2.4498   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -0.0154    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431    0.1697   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    0.3961   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    0.2930    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -2.0260    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086   -2.8702   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -3.2232   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.7383   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.6976    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.2019    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -3.5274   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -2.3565    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -2.2623   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -0.8266   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -2.0837   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -3.6020   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -2.6855   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.6346   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -0.3012   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.3126   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -1.0769   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -1.0697    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    1.2971   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    1.4564    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    0.3837   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.3420    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    2.7605   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    2.9269    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1372    3.4202    2.2888 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 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
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13-Hydroxystearic acid	ChEBI
13-Hydroxystearate	Generator
13-Hydroxyoctadecanoate	Generator
18:0(13-OH)	HMDB
13-DL-Hydroxystearic acid	HMDB
13-hydroxyoctadecanoic acid	SMPDB
DL-13-Hydroxy stearate	Generator

Chemical Formula

C₁₈H₃₆O₃

Average Molecular Weight

300.4766

Monoisotopic Molecular Weight

300.266445018

IUPAC Name

13-hydroxyoctadecanoic acid

Traditional Name

DL-13-hydroxy stearic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H36O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

InChI Key

MRWKWISFCDSNQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000131 )

Ontology

Not Available

Not Available

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	6.62	ALOGPS
logP	5.76	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.3	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	87.96 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	0	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]+	178.306	31661259
DarkChem	[M-H]-	179.703	31661259
DeepCCS	[M+H]+	178.999	30932474
DeepCCS	[M-H]-	174.979	30932474
DeepCCS	[M-2H]-	212.221	30932474
DeepCCS	[M+Na]+	188.09	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	182.9	32859911
AllCCS	[M+NH4]+	188.4	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	181.0	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13-hydroxyoctadecanoic acid	CCCCCC(O)CCCCCCCCCCCC(O)=O	3528.1	Standard polar	33892256
13-hydroxyoctadecanoic acid	CCCCCC(O)CCCCCCCCCCCC(O)=O	2241.2	Standard non polar	33892256
13-hydroxyoctadecanoic acid	CCCCCC(O)CCCCCCCCCCCC(O)=O	2369.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13-hydroxyoctadecanoic acid,1TMS,isomer #1	CCCCCC(CCCCCCCCCCCC(=O)O)O[Si](C)(C)C	2414.4	Semi standard non polar	33892256
13-hydroxyoctadecanoic acid,1TMS,isomer #2	CCCCCC(O)CCCCCCCCCCCC(=O)O[Si](C)(C)C	2423.9	Semi standard non polar	33892256
13-hydroxyoctadecanoic acid,2TMS,isomer #1	CCCCCC(CCCCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2449.1	Semi standard non polar	33892256
13-hydroxyoctadecanoic acid,1TBDMS,isomer #1	CCCCCC(CCCCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2672.0	Semi standard non polar	33892256
13-hydroxyoctadecanoic acid,1TBDMS,isomer #2	CCCCCC(O)CCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2673.3	Semi standard non polar	33892256
13-hydroxyoctadecanoic acid,2TBDMS,isomer #1	CCCCCC(CCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2932.9	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 - 13-hydroxyoctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9450000000-4114af33c805f62ddee8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-hydroxyoctadecanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-9362100000-7cd16f6ab2db5da6cbe1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-hydroxyoctadecanoic 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 - 13-hydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-001i-0091000000-c97c46ece03d7fbf015f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-05ur-4490000000-23e908e2613ed5523553	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-0abl-9720000000-57a0f728c2fb1854f31e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-8e336cc416a4fbfc6371	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-001j-1090000000-4072dafcb0f1d14f370b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9220000000-80305de0f39658dfb5d8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-2114e00d03c9c61e02fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-000t-0090000000-881d382da58ee52245e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-0006-9340000000-0f3595c8904e63618a50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-001i-1291000000-a02f5ce31d4e78bf0eb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-00li-3960000000-fb77d086ae78098f3e84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-hydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-0596-9300000000-a8f973ff03c339bd39ed	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282911

PDB ID

Not Available

ChEBI ID

136406

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
The AOCS Lipid Library [Link]

Showing metabocard for 13-hydroxyoctadecanoic acid (HMDB0061662)

MOL for HMDB0061662 (13-hydroxyoctadecanoic acid)

3D MOL for HMDB0061662 (13-hydroxyoctadecanoic acid)

3D SDF for HMDB0061662 (13-hydroxyoctadecanoic acid)

3D-SDF for HMDB0061662 (13-hydroxyoctadecanoic acid)

PDB for HMDB0061662 (13-hydroxyoctadecanoic acid)

3D PDB for HMDB0061662 (13-hydroxyoctadecanoic acid)

SMILES for HMDB0061662 (13-hydroxyoctadecanoic acid)

INCHI for HMDB0061662 (13-hydroxyoctadecanoic acid)

Structure for HMDB0061662 (13-hydroxyoctadecanoic acid)

3D Structure for HMDB0061662 (13-hydroxyoctadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra