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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 22:38:28 UTC

Update Date

2022-09-22 18:34:26 UTC

HMDB ID

HMDB0037396

Secondary Accession Numbers

HMDB37396

Metabolite Identification

Common Name

xi-10-Hydroxyoctadecanoic acid

Description

xi-10-Hydroxyoctadecanoic acid, also known as 10-hydroxy stearic acid or 10-hydroxy-octadecanoate, 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. Based on a literature review a significant number of articles have been published on xi-10-Hydroxyoctadecanoic acid.

Structure

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

HMDB0037396
     RDKit          3D
xi-10-Hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -8.3400    0.9328   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    0.6286    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9698    0.4783   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.1867   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -1.0880    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -1.4647    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -0.4361    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.7390    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.9197    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.9672    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    0.3113    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -0.0886   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    1.1269   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    0.7910   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.2553   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    1.2393   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    0.6732    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3183   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2107   -0.2291    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626   -0.3405    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -0.6118   -0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5103    0.2987   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3981    2.0075   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0513    0.6991    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    1.5150    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -0.2269    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0265    1.3613   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419   -0.3936   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    0.1611   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    1.0661    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199   -1.9073   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -1.1178    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -2.4074    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -1.6401   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -0.3952    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    0.6109    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -1.6987    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.0270    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.2322    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -2.7610    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.7768   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    1.0848    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.9162   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -0.4278    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.9123   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.5083   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    0.0390   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    1.7521   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    0.0582   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -0.7027   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    1.4394    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    2.1899   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798   -0.2441    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    1.3611    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663   -0.4582   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301    1.1954   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0159    0.0347   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 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 05061309462D          

 21 20  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   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
   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
   12.7579    5.7158    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
   19.1881    6.1283    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
   16.3302    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
   14.1868    5.7158    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
   20.6171    6.1283    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
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    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
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 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
M  END
> <DATABASE_ID>
HMDB0037396

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(O)CCCCCCCCC(O)=O

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

> <INCHI_KEY>
PAZZVPKITDJCPV-UHFFFAOYSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.4766

> <EXACT_MASS>
300.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40209339343293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.759001580666666

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.484172992642346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520199128261515

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748229906158257

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.95509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxystearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037396
     RDKit          3D
xi-10-Hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -8.3400    0.9328   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    0.6286    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9698    0.4783   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.1867   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -1.0880    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -1.4647    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -0.4361    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.7390    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.9197    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.9672    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    0.3113    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -0.0886   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    1.1269   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    0.7910   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.2553   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    1.2393   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    0.6732    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3183   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2107   -0.2291    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626   -0.3405    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -0.6118   -0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5103    0.2987   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3981    2.0075   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0513    0.6991    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    1.5150    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -0.2269    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0265    1.3613   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419   -0.3936   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    0.1611   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    1.0661    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199   -1.9073   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -1.1178    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -2.4074    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -1.6401   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -0.3952    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    0.6109    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -1.6987    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.0270    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.2322    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -2.7610    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.7768   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    1.0848    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.9162   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -0.4278    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.9123   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.5083   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    0.0390   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    1.7521   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    0.0582   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -0.7027   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    1.4394    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    2.1899   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798   -0.2441    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    1.3611    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663   -0.4582   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301    1.1954   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0159    0.0347   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 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                                 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      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.148  11.439   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      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.816  12.979   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.819   9.129   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    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   19                                                  
CONECT   18   16   20   21                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0037396
HETATM    1  C1  UNL     1      -8.340   0.933  -0.327  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.950   0.629   0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.970   0.478  -0.895  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.567   0.187  -0.439  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.534  -1.088   0.325  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.143  -1.465   0.813  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.560  -0.436   1.720  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.208  -0.739   2.243  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.107  -0.920   1.284  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.321  -1.967   0.391  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.308   0.311   0.530  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.455  -0.089  -0.405  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.900   1.127  -1.181  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.017   0.791  -2.108  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.227   0.255  -1.364  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.766   1.239  -0.380  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.942   0.673   0.337  1.00  0.00           C  
HETATM   18  C17 UNL     1       7.064   0.318  -0.581  1.00  0.00           C  
HETATM   19  C18 UNL     1       8.211  -0.229   0.231  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.163  -0.340   1.473  1.00  0.00           O  
HETATM   21  O3  UNL     1       9.340  -0.612  -0.452  1.00  0.00           O  
HETATM   22  H1  UNL     1      -8.510   0.299  -1.210  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.398   2.007  -0.532  1.00  0.00           H  
HETATM   24  H3  UNL     1      -9.051   0.699   0.481  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.655   1.515   0.819  1.00  0.00           H  
HETATM   26  H5  UNL     1      -7.037  -0.227   0.901  1.00  0.00           H  
HETATM   27  H6  UNL     1      -6.027   1.361  -1.564  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.342  -0.394  -1.509  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.939   0.161  -1.360  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.207   1.066   0.132  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.820  -1.907  -0.395  1.00  0.00           H  
HETATM   32  H11 UNL     1      -5.271  -1.118   1.125  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.232  -2.407   1.364  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.560  -1.640  -0.115  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.245  -0.395   2.621  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.626   0.611   1.308  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.289  -1.699   2.835  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.962   0.027   3.017  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.799  -1.232   1.885  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.538  -2.761   0.915  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.479   0.777  -0.057  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.734   1.085   1.205  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.151  -0.916  -1.055  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.307  -0.428   0.219  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.205   1.912  -0.479  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.020   1.508  -1.741  1.00  0.00           H  
HETATM   47  H26 UNL     1       2.734   0.039  -2.860  1.00  0.00           H  
HETATM   48  H27 UNL     1       3.365   1.752  -2.586  1.00  0.00           H  
HETATM   49  H28 UNL     1       5.026   0.058  -2.141  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.999  -0.703  -0.887  1.00  0.00           H  
HETATM   51  H30 UNL     1       3.974   1.439   0.388  1.00  0.00           H  
HETATM   52  H31 UNL     1       5.042   2.190  -0.892  1.00  0.00           H  
HETATM   53  H32 UNL     1       5.580  -0.244   0.884  1.00  0.00           H  
HETATM   54  H33 UNL     1       6.346   1.361   1.120  1.00  0.00           H  
HETATM   55  H34 UNL     1       6.766  -0.458  -1.343  1.00  0.00           H  
HETATM   56  H35 UNL     1       7.430   1.195  -1.111  1.00  0.00           H  
HETATM   57  H36 UNL     1      10.016   0.035  -0.829  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   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   11   39
CONECT   10   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

HMDB0037396
     RDKit          3D
xi-10-Hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -8.3400    0.9328   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    0.6286    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9698    0.4783   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.1867   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -1.0880    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -1.4647    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -0.4361    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.7390    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.9197    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.9672    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    0.3113    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -0.0886   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    1.1269   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    0.7910   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.2553   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    1.2393   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    0.6732    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3183   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2107   -0.2291    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626   -0.3405    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -0.6118   -0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5103    0.2987   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3981    2.0075   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0513    0.6991    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    1.5150    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -0.2269    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0265    1.3613   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419   -0.3936   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    0.1611   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    1.0661    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199   -1.9073   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -1.1178    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -2.4074    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -1.6401   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -0.3952    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    0.6109    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -1.6987    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.0270    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.2322    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -2.7610    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.7768   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    1.0848    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.9162   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -0.4278    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.9123   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.5083   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    0.0390   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    1.7521   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    0.0582   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -0.7027   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    1.4394    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    2.1899   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798   -0.2441    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    1.3611    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663   -0.4582   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301    1.1954   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0159    0.0347   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 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
10-Hydroxy stearic acid	ChEBI
10-Hydroxy-octadecanoic acid	ChEBI
10-Hydroxystearic acid	ChEBI
10-Hydroxy stearate	Generator
10-Hydroxy-octadecanoate	Generator
10-Hydroxystearate	Generator
XI-10-hydroxyoctadecanoate	Generator
18:0(10-OH)	HMDB
10-DL-Hydroxystearic acid	HMDB
10-Hydroxyoctadecanoic acid	HMDB
Rosilate	HMDB

Chemical Formula

C₁₈H₃₆O₃

Average Molecular Weight

300.4766

Monoisotopic Molecular Weight

300.266445018

IUPAC Name

10-hydroxyoctadecanoic acid

Traditional Name

10-hydroxystearic acid

CAS Registry Number

638-26-6

SMILES

CCCCCCCCC(O)CCCCCCCCC(O)=O

InChI Identifier

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

InChI Key

PAZZVPKITDJCPV-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 (LMFA02000128 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0037396)

Excreta

Biofluid or Excreta

Feces (PMID: 27275383)
Urine (HMDB: HMDB0037396)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037396)

Source

Endogenous

Endogenous (HMDB: HMDB0037396)

Plant

Plant (HMDB: HMDB0037396)

Animal

Animal (HMDB: HMDB0037396)

Exogenous

Food

Food (HMDB: HMDB0037396)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0037396)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037396)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037396)

Lipid metabolism pathway (HMDB: HMDB0037396)

Cellular process

Cell signaling (HMDB: HMDB0037396)

Biochemical process

Lipid transport (HMDB: HMDB0037396)

Role

Biological role

Energy source (HMDB: HMDB0037396)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037396)

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	0.003 g/L	ALOGPS
logP	6.59	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	39.4 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]+	178.728	31661259
DarkChem	[M-H]-	179.899	31661259
DeepCCS	[M+H]+	181.446	30932474
DeepCCS	[M-H]-	177.426	30932474
DeepCCS	[M-2H]-	214.617	30932474
DeepCCS	[M+Na]+	190.523	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.2	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
xi-10-Hydroxyoctadecanoic acid	CCCCCCCCC(O)CCCCCCCCC(O)=O	3527.8	Standard polar	33892256
xi-10-Hydroxyoctadecanoic acid	CCCCCCCCC(O)CCCCCCCCC(O)=O	2243.2	Standard non polar	33892256
xi-10-Hydroxyoctadecanoic acid	CCCCCCCCC(O)CCCCCCCCC(O)=O	2361.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
xi-10-Hydroxyoctadecanoic acid,1TMS,isomer #1	CCCCCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C	2398.3	Semi standard non polar	33892256
xi-10-Hydroxyoctadecanoic acid,1TMS,isomer #2	CCCCCCCCC(O)CCCCCCCCC(=O)O[Si](C)(C)C	2396.0	Semi standard non polar	33892256
xi-10-Hydroxyoctadecanoic acid,2TMS,isomer #1	CCCCCCCCC(CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2433.7	Semi standard non polar	33892256
xi-10-Hydroxyoctadecanoic acid,1TBDMS,isomer #1	CCCCCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2658.0	Semi standard non polar	33892256
xi-10-Hydroxyoctadecanoic acid,1TBDMS,isomer #2	CCCCCCCCC(O)CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2652.9	Semi standard non polar	33892256
xi-10-Hydroxyoctadecanoic acid,2TBDMS,isomer #1	CCCCCCCCC(CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2919.8	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 - xi-10-Hydroxyoctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7960000000-0b64688960efb348dd81	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-10-Hydroxyoctadecanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00vi-9251100000-9926737bb15d35852fe8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-10-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 - xi-10-Hydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-0f89-0093000000-a976b4802115481702cd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-05oa-4391000000-0ace9be9d8e23dfbb546	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-052f-9320000000-6fcd98ffb233c22e9387	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-b9723a4a0b500c96b59f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-0532-0290000000-f5945504a65a837e4ac4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9720000000-b33b53a74185c3426933	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-cd8bd65dd8852da4b127	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-000t-1090000000-dd66de3befa7dd5c5abd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-052f-9370000000-3219b7b12375165dbf73	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-001i-1292000000-e72d8ca39872309a83b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-05ur-9760000000-a012dd1e242f1e1eec0a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-10-Hydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9100000000-a69eeaa1e6f69768bf2c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016439

KNApSAcK ID

Not Available

Chemspider ID

7838048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9561835

PDB ID

Not Available

ChEBI ID

143095

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for xi-10-Hydroxyoctadecanoic acid (HMDB0037396)

MOL for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

3D MOL for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

3D SDF for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

3D-SDF for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

PDB for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

3D PDB for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

SMILES for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

INCHI for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

Structure for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

3D Structure for HMDB0037396 (xi-10-Hydroxyoctadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra