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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:36:21 UTC

Update Date

2022-03-07 03:18:05 UTC

HMDB ID

HMDB0112183

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-Hydroxyoctadecanoic acid

Description

Dl-11-hydroxy stearic acid 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. Dl-11-hydroxy stearic 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

HMDB0112183
     RDKit          3D
11-Hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
    6.7099   -1.6315   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -0.8763   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -0.1873   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    0.7969   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.5074    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    0.5909    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.2160    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    2.0136    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    3.0797    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.2323    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.0813    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    0.4632    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.7288    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.4791    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -0.6452    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -1.4904   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -0.5898   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140   -1.2730   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3949   -0.3181   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2140   -0.6147   -3.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4462    0.9766   -2.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -2.1918   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.0035   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198   -2.4007   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -0.0711   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -1.5363   -3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.3379   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -0.9879   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243    0.2556    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981    1.5560   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    2.2012    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    2.0439   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.0700    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.1972    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.9383    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.4614    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    2.4789    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    3.8027    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8080   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.9037   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -0.3866   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -0.7080    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    1.1345    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.1105    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -1.4861    2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.4430    3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.4130    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -1.8616    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    0.1462    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -0.2947    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -1.8642   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -2.3772    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    0.2500   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890   -0.1518   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9375   -2.1730   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -1.5802   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6276    1.5056   -1.8310 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
  8 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
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 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


  Mrv1652309081718362D          

 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
   17.7592    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
   18.4737    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
   16.3302    6.1283    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
   12.7579    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
   19.9026    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
   14.9013    6.1283    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
   14.1868    5.7158    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
   14.1868    4.8908    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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  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>
HMDB0112183

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(O)CCCCCCCCCC(O)=O

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

> <INCHI_KEY>
CJUFNCPPYUSJPR-UHFFFAOYSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.483

> <EXACT_MASS>
300.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07192594362196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.759001580666666

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.48417299264256

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520199128261515

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748229906157333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.95509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DL-11-hydroxy stearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112183
     RDKit          3D
11-Hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
    6.7099   -1.6315   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -0.8763   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -0.1873   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    0.7969   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.5074    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    0.5909    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.2160    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    2.0136    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    3.0797    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.2323    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.0813    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    0.4632    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.7288    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.4791    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -0.6452    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -1.4904   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -0.5898   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140   -1.2730   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3949   -0.3181   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2140   -0.6147   -3.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4462    0.9766   -2.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -2.1918   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.0035   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198   -2.4007   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -0.0711   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -1.5363   -3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.3379   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -0.9879   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243    0.2556    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981    1.5560   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    2.2012    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    2.0439   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.0700    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.1972    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.9383    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.4614    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    2.4789    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    3.8027    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8080   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.9037   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -0.3866   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -0.7080    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    1.1345    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.1105    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -1.4861    2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.4430    3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.4130    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -1.8616    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    0.1462    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -0.2947    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -1.8642   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -2.3772    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    0.2500   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890   -0.1518   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9375   -2.1730   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -1.5802   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6276    1.5056   -1.8310 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
  8 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
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 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                                 08-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-17         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      33.150  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.817  10.669   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      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.483  11.439   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      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.149  10.669   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      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.816  11.439   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      26.482  10.669   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      26.482   9.129   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    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    4   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    HMDB0112183
HETATM    1  C1  UNL     1       6.710  -1.632  -1.400  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.772  -0.876  -2.281  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.656  -0.187  -1.501  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.211   0.797  -0.511  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.144   1.507   0.283  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.290   0.591   1.081  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.227   1.216   1.908  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.191   2.014   1.210  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.775   3.080   0.537  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.377   1.232   0.220  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.376   0.081   0.827  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.347   0.463   1.878  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.038  -0.729   2.438  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.795  -1.479   1.379  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.855  -0.645   0.696  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.582  -1.490  -0.360  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.612  -0.590  -0.987  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.414  -1.273  -2.047  1.00  0.00           C  
HETATM   19  C18 UNL     1      -7.395  -0.318  -2.604  1.00  0.00           C  
HETATM   20  O2  UNL     1      -8.214  -0.615  -3.522  1.00  0.00           O  
HETATM   21  O3  UNL     1      -7.446   0.977  -2.118  1.00  0.00           O  
HETATM   22  H1  UNL     1       6.205  -2.192  -0.602  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.546  -1.003  -1.011  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.220  -2.401  -2.051  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.342  -0.071  -2.782  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.306  -1.536  -3.025  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.031   0.338  -2.259  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.058  -0.988  -1.072  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.924   0.256   0.144  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.798   1.556  -1.068  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.666   2.201   0.974  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.529   2.044  -0.480  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.979   0.070   1.812  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.908  -0.197   0.397  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.758   1.938   2.603  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.801   0.461   2.606  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.553   2.479   2.008  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.080   3.803   1.117  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.072   0.808  -0.532  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.316   1.904  -0.322  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.938  -0.387  -0.035  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.302  -0.708   1.203  1.00  0.00           H  
HETATM   43  H22 UNL     1      -0.922   1.135   2.659  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.142   1.110   1.403  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.311  -1.486   2.861  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.786  -0.443   3.220  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.266  -2.413   1.828  1.00  0.00           H  
HETATM   48  H27 UNL     1      -2.111  -1.862   0.603  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.346   0.146   0.112  1.00  0.00           H  
HETATM   50  H29 UNL     1      -4.594  -0.295   1.411  1.00  0.00           H  
HETATM   51  H30 UNL     1      -3.900  -1.864  -1.125  1.00  0.00           H  
HETATM   52  H31 UNL     1      -5.066  -2.377   0.116  1.00  0.00           H  
HETATM   53  H32 UNL     1      -5.060   0.250  -1.473  1.00  0.00           H  
HETATM   54  H33 UNL     1      -6.289  -0.152  -0.233  1.00  0.00           H  
HETATM   55  H34 UNL     1      -6.937  -2.173  -1.624  1.00  0.00           H  
HETATM   56  H35 UNL     1      -5.745  -1.580  -2.898  1.00  0.00           H  
HETATM   57  H36 UNL     1      -6.628   1.506  -1.831  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   10   37
CONECT    9   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

HMDB0112183
     RDKit          3D
11-Hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
    6.7099   -1.6315   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -0.8763   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -0.1873   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    0.7969   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.5074    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    0.5909    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.2160    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    2.0136    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    3.0797    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.2323    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.0813    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    0.4632    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.7288    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.4791    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -0.6452    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -1.4904   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -0.5898   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140   -1.2730   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3949   -0.3181   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2140   -0.6147   -3.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4462    0.9766   -2.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -2.1918   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.0035   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198   -2.4007   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -0.0711   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -1.5363   -3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.3379   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -0.9879   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243    0.2556    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981    1.5560   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    2.2012    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    2.0439   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.0700    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.1972    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.9383    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.4614    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    2.4789    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    3.8027    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8080   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.9037   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -0.3866   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -0.7080    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    1.1345    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.1105    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -1.4861    2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.4430    3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.4130    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -1.8616    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    0.1462    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -0.2947    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -1.8642   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -2.3772    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    0.2500   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890   -0.1518   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9375   -2.1730   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -1.5802   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6276    1.5056   -1.8310 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
  8 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
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 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
DL-11-Hydroxy stearate	Generator
18:0(11-OH)	SMPDB, HMDB
11-hydroxystearic acid	SMPDB, HMDB
11-DL-hydroxystearic acid	SMPDB, HMDB
11-hydroxyoctadecanoic acid	SMPDB
11-Hydroxyoctadecanoate	Generator

Chemical Formula

C₁₈H₃₆O₃

Average Molecular Weight

300.483

Monoisotopic Molecular Weight

300.266445019

IUPAC Name

11-hydroxyoctadecanoic acid

Traditional Name

DL-11-hydroxy stearic acid

CAS Registry Number

13419-91-5

SMILES

CCCCCCCC(O)CCCCCCCCCC(O)=O

InChI Identifier

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

InChI Key

CJUFNCPPYUSJPR-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 (LMFA02000129 )

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
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	39.07 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]+	177.656	31661259
DarkChem	[M-H]-	179.291	31661259
DeepCCS	[M+H]+	181.048	30932474
DeepCCS	[M-H]-	177.028	30932474
DeepCCS	[M-2H]-	214.206	30932474
DeepCCS	[M+Na]+	190.116	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.4	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
11-Hydroxyoctadecanoic acid	CCCCCCCC(O)CCCCCCCCCC(O)=O	3527.8	Standard polar	33892256
11-Hydroxyoctadecanoic acid	CCCCCCCC(O)CCCCCCCCCC(O)=O	2243.9	Standard non polar	33892256
11-Hydroxyoctadecanoic acid	CCCCCCCC(O)CCCCCCCCCC(O)=O	2362.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Hydroxyoctadecanoic acid,1TMS,isomer #1	CCCCCCCC(CCCCCCCCCC(=O)O)O[Si](C)(C)C	2396.7	Semi standard non polar	33892256
11-Hydroxyoctadecanoic acid,1TMS,isomer #2	CCCCCCCC(O)CCCCCCCCCC(=O)O[Si](C)(C)C	2398.5	Semi standard non polar	33892256
11-Hydroxyoctadecanoic acid,2TMS,isomer #1	CCCCCCCC(CCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2435.6	Semi standard non polar	33892256
11-Hydroxyoctadecanoic acid,1TBDMS,isomer #1	CCCCCCCC(CCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2657.1	Semi standard non polar	33892256
11-Hydroxyoctadecanoic acid,1TBDMS,isomer #2	CCCCCCCC(O)CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2653.4	Semi standard non polar	33892256
11-Hydroxyoctadecanoic acid,2TBDMS,isomer #1	CCCCCCCC(CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2920.3	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 - 11-Hydroxyoctadecanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9241100000-eb74153240ff9bbf8aed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Hydroxyoctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-8960000000-670e7ddb1338de37ae7d	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Hydroxyoctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-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 - 11-Hydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-001i-0091000000-2f34d36db023bf3a0fdd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-00m0-4490000000-41f817d1ba408a881dd8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-052g-9520000000-c517f8ec0d45f1538802	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-075ff875ea98d07059d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-000t-1090000000-c780ae331536c2be4269	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9520000000-8e9b0ffdc00f454168db	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-9322a5adca76b696e45f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-000t-0090000000-2860e9b32e2db371d0bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-002f-7690000000-5dae54e40ddff8ff2ff5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-001i-0292000000-b4a5bc4cea99d9ebd2da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-067i-9781000000-a0010806edc95ff2408d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-2f6d95e4add1ffe39ff7	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

5282910

PDB ID

Not Available

ChEBI ID

Not Available

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

Yore MM, Syed I, Moraes-Vieira PM, Zhang T, Herman MA, Homan EA, Patel RT, Lee J, Chen S, Peroni OD, Dhaneshwar AS, Hammarstedt A, Smith U, McGraw TE, Saghatelian A, Kahn BB: Discovery of a class of endogenous mammalian lipids with anti-diabetic and anti-inflammatory effects. Cell. 2014 Oct 9;159(2):318-32. doi: 10.1016/j.cell.2014.09.035. [PubMed:25303528 ]
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.

Showing metabocard for 11-Hydroxyoctadecanoic acid (HMDB0112183)

MOL for HMDB0112183 (11-Hydroxyoctadecanoic acid)

3D MOL for HMDB0112183 (11-Hydroxyoctadecanoic acid)

3D SDF for HMDB0112183 (11-Hydroxyoctadecanoic acid)

3D-SDF for HMDB0112183 (11-Hydroxyoctadecanoic acid)

PDB for HMDB0112183 (11-Hydroxyoctadecanoic acid)

3D PDB for HMDB0112183 (11-Hydroxyoctadecanoic acid)

SMILES for HMDB0112183 (11-Hydroxyoctadecanoic acid)

INCHI for HMDB0112183 (11-Hydroxyoctadecanoic acid)

Structure for HMDB0112183 (11-Hydroxyoctadecanoic acid)

3D Structure for HMDB0112183 (11-Hydroxyoctadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra