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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-04-16 20:46:24 UTC

Update Date

2021-09-14 15:47:16 UTC

HMDB ID

HMDB0061706

Secondary Accession Numbers

HMDB61706

Metabolite Identification

Common Name

12-Hydroxystearic acid

Description

12-Hydroxystearic acid, also known as 12-hydroxy-octadecanoate or DL-12-hydroxy stearate, 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. 12-Hydroxystearic 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

HMDB0061706
     RDKit          3D
12-Hydroxystearic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.6608    1.3473   -1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670    1.6417   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187    1.3904    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -0.0598    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.2678    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -1.6915    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -2.1476    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -3.5860    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.6967    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -0.2806    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.0128    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.3959   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.0274   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.4554   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -0.3248   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    0.9622   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    1.7212   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    0.9312    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146    0.5943   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    0.9938   -1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944   -0.2140    0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    1.9995   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    1.5648   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    0.3002   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    0.9698   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3169    2.6879   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    1.5958    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    2.0826    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247   -0.7253    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757   -0.2424   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    0.4986    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -0.0459    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -2.0082   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -2.2903    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.1630    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -3.9735    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.0366    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -2.2852    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    0.2539    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.1943    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.5438    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.0878    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -1.4533   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.1739   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.6140    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.0206    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -1.5738   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    0.0528   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -0.8150   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.0800   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    1.6064   -2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674    0.8412   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.1938   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    2.6115   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -0.0121    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    1.4479    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    0.2314    1.4058 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
  7  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
  6 34  1  0
  7 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 04161413462D          

 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
   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
   13.4724    6.9533    0.0000 O   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
   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 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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  7  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
 16 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
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061706

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)CCCCCCCCCCC(O)=O

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

> <INCHI_KEY>
ULQISTXYYBZJSJ-UHFFFAOYSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.4766

> <EXACT_MASS>
300.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39897902683492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
5.759001580666666

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.48417299279345

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520199128261515

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748229905497332

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.95509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DL-12-hydroxy stearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061706
     RDKit          3D
12-Hydroxystearic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.6608    1.3473   -1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670    1.6417   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187    1.3904    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -0.0598    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.2678    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -1.6915    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -2.1476    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -3.5860    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.6967    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -0.2806    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.0128    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.3959   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.0274   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.4554   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -0.3248   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    0.9622   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    1.7212   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    0.9312    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146    0.5943   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    0.9938   -1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944   -0.2140    0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    1.9995   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    1.5648   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    0.3002   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    0.9698   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3169    2.6879   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    1.5958    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    2.0826    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247   -0.7253    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757   -0.2424   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    0.4986    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -0.0459    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -2.0082   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -2.2903    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.1630    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -3.9735    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.0366    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -2.2852    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    0.2539    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.1943    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.5438    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.0878    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -1.4533   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.1739   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.6140    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.0206    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -1.5738   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    0.0528   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -0.8150   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.0800   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    1.6064   -2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674    0.8412   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.1938   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    2.6115   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -0.0121    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    1.4479    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    0.2314    1.4058 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
  7  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
  6 34  1  0
  7 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                                 16-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-14         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      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.148  12.979   0.000  0.00  0.00           O+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  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+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    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0061706
HETATM    1  C1  UNL     1      -6.661   1.347  -1.842  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.967   1.642  -0.404  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.719   1.390   0.423  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.320  -0.060   0.256  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.044  -0.268   1.116  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.612  -1.692   0.982  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.439  -2.148   1.717  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.340  -3.586   1.417  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.075  -1.697   1.447  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.732  -0.281   1.553  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.739   0.013   1.331  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.238  -0.396  -0.002  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.754  -0.027  -0.071  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.197  -0.455  -1.408  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.579  -0.325  -1.851  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.269   0.962  -1.984  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.427   1.721  -0.721  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.151   0.931   0.318  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.515   0.594  -0.087  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.019   0.994  -1.137  1.00  0.00           O  
HETATM   21  O3  UNL     1       8.294  -0.214   0.738  1.00  0.00           O  
HETATM   22  H1  UNL     1      -7.273   2.000  -2.507  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.600   1.565  -2.061  1.00  0.00           H  
HETATM   24  H3  UNL     1      -6.904   0.300  -2.087  1.00  0.00           H  
HETATM   25  H4  UNL     1      -7.804   0.970  -0.066  1.00  0.00           H  
HETATM   26  H5  UNL     1      -7.317   2.688  -0.291  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.890   1.596   1.497  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.942   2.083   0.062  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.125  -0.725   0.564  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.076  -0.242  -0.791  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.340   0.499   0.833  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.385  -0.046   2.159  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.630  -2.008  -0.100  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.500  -2.290   1.391  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.623  -2.163   2.820  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.233  -3.974   1.508  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.774  -2.037   0.398  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.416  -2.285   2.180  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.208   0.254   0.667  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.129   0.194   2.451  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.302  -0.544   2.107  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.961   1.088   1.484  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.185  -1.453  -0.236  1.00  0.00           H  
HETATM   44  H23 UNL     1       0.786   0.174  -0.840  1.00  0.00           H  
HETATM   45  H24 UNL     1       3.265  -0.614   0.741  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.800   1.021   0.196  1.00  0.00           H  
HETATM   47  H26 UNL     1       2.938  -1.574  -1.474  1.00  0.00           H  
HETATM   48  H27 UNL     1       2.513   0.053  -2.163  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.618  -0.815  -2.898  1.00  0.00           H  
HETATM   50  H29 UNL     1       5.234  -1.080  -1.279  1.00  0.00           H  
HETATM   51  H30 UNL     1       4.716   1.606  -2.766  1.00  0.00           H  
HETATM   52  H31 UNL     1       6.267   0.841  -2.507  1.00  0.00           H  
HETATM   53  H32 UNL     1       4.545   2.194  -0.298  1.00  0.00           H  
HETATM   54  H33 UNL     1       6.134   2.612  -0.955  1.00  0.00           H  
HETATM   55  H34 UNL     1       5.584  -0.012   0.497  1.00  0.00           H  
HETATM   56  H35 UNL     1       6.133   1.448   1.314  1.00  0.00           H  
HETATM   57  H36 UNL     1       8.914   0.231   1.406  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    9   35
CONECT    8   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

HMDB0061706
     RDKit          3D
12-Hydroxystearic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.6608    1.3473   -1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670    1.6417   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187    1.3904    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -0.0598    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.2678    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -1.6915    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -2.1476    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -3.5860    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.6967    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -0.2806    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.0128    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.3959   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.0274   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.4554   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -0.3248   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    0.9622   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    1.7212   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    0.9312    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146    0.5943   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    0.9938   -1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944   -0.2140    0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    1.9995   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    1.5648   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    0.3002   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    0.9698   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3169    2.6879   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    1.5958    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    2.0826    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247   -0.7253    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757   -0.2424   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    0.4986    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -0.0459    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -2.0082   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -2.2903    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.1630    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -3.9735    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.0366    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -2.2852    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    0.2539    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.1943    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.5438    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.0878    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -1.4533   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.1739   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.6140    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.0206    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -1.5738   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    0.0528   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -0.8150   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.0800   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    1.6064   -2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674    0.8412   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.1938   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    2.6115   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -0.0121    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    1.4479    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    0.2314    1.4058 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
  7  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
  6 34  1  0
  7 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
12-Hydroxy-octadecanoic acid	ChEBI
12-Hydroxy-octadecanoate	Generator
12-Hydroxystearate	Generator
DL-12-Hydroxystearic acid	HMDB
DL-12-Hydroxy stearate	HMDB
DL-12-Hydroxystearate	HMDB
12-Hydroxy stearic acid	HMDB
18:0(12-OH)	HMDB
12-DL-Hydroxystearic acid	HMDB
12-Hydroxyoctadecanoic acid	HMDB
12-hydroxystearic acid	SMPDB, ChEBI
12-Hydroxyoctadecanoate	Generator

Chemical Formula

C₁₈H₃₆O₃

Average Molecular Weight

300.4766

Monoisotopic Molecular Weight

300.266445018

IUPAC Name

12-hydroxyoctadecanoic acid

Traditional Name

DL-12-hydroxy stearic acid

CAS Registry Number

106-14-9

SMILES

CCCCCCC(O)CCCCCCCCCCC(O)=O

InChI Identifier

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

InChI Key

ULQISTXYYBZJSJ-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

long-chain fatty acid (CHEBI:85208 )
hydroxy fatty acid (CHEBI:85208 )
Other Octadecanoids (LMFA02000130 )

Ontology

Not Available

Feces (PMID: 29808030)

Process

Not Available

Role

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	0.0029 g/L	ALOGPS
logP	6.61	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]+	177.855	31661259
DarkChem	[M-H]-	179.06	31661259
DeepCCS	[M+H]+	180.182	30932474
DeepCCS	[M-H]-	176.162	30932474
DeepCCS	[M-2H]-	213.355	30932474
DeepCCS	[M+Na]+	189.254	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.9	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
12-Hydroxystearic acid	CCCCCCC(O)CCCCCCCCCCC(O)=O	3527.8	Standard polar	33892256
12-Hydroxystearic acid	CCCCCCC(O)CCCCCCCCCCC(O)=O	2243.9	Standard non polar	33892256
12-Hydroxystearic acid	CCCCCCC(O)CCCCCCCCCCC(O)=O	2364.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxystearic acid,1TMS,isomer #1	CCCCCCC(CCCCCCCCCCC(=O)O)O[Si](C)(C)C	2404.8	Semi standard non polar	33892256
12-Hydroxystearic acid,1TMS,isomer #2	CCCCCCC(O)CCCCCCCCCCC(=O)O[Si](C)(C)C	2406.0	Semi standard non polar	33892256
12-Hydroxystearic acid,2TMS,isomer #1	CCCCCCC(CCCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2443.6	Semi standard non polar	33892256
12-Hydroxystearic acid,1TBDMS,isomer #1	CCCCCCC(CCCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2664.3	Semi standard non polar	33892256
12-Hydroxystearic acid,1TBDMS,isomer #2	CCCCCCC(O)CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2659.4	Semi standard non polar	33892256
12-Hydroxystearic acid,2TBDMS,isomer #1	CCCCCCC(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2924.9	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 - 12-Hydroxystearic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9870000000-7907c85a1ba10b6e616c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Hydroxystearic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00bl-9341100000-580378351d8b27152c3d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Hydroxystearic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 12-Hydroxystearic acid 90V, Negative-QTOF	splash10-0a4i-9000000000-48afa6d7de315aceac04	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 12-Hydroxystearic acid 75V, Negative-QTOF	splash10-03di-1900000000-38b6fc1c26bace4013cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 12-Hydroxystearic acid 15V, Negative-QTOF	splash10-0002-0090000000-79c227f94b56d04fb9a1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 12-Hydroxystearic acid 30V, Negative-QTOF	splash10-0002-0090000000-16279cc20f34522c5ad9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 12-Hydroxystearic acid 60V, Negative-QTOF	splash10-0292-0980000000-7c11f74f568a12714fe6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 12-Hydroxystearic acid 45V, Negative-QTOF	splash10-0002-0190000000-fed0bf6ffa0bc658dbba	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 10V, Positive-QTOF	splash10-0f89-0093000000-dc78e5fed46029bc6abd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 20V, Positive-QTOF	splash10-05ui-5491000000-76242b8bd1f4c5da35a8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 40V, Positive-QTOF	splash10-000f-9620000000-15b3feea12ddabd3eda2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 10V, Negative-QTOF	splash10-0002-0090000000-57297692602b5783da93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 20V, Negative-QTOF	splash10-053b-1190000000-08f2b4a8a0ce2aa0c78a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 40V, Negative-QTOF	splash10-0a4l-9420000000-aeae88de670d158dc0cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 10V, Positive-QTOF	splash10-001i-1292000000-27773e86f53c9fea7559	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 20V, Positive-QTOF	splash10-00m0-9870000000-e156463732a88bc6001d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 40V, Positive-QTOF	splash10-0a4l-9100000000-7d0550e6f98c2ea63a9a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 10V, Negative-QTOF	splash10-0002-0090000000-fa4684768f8df8218ccb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 20V, Negative-QTOF	splash10-000t-0090000000-d463864ede6a7619ac8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxystearic acid 40V, Negative-QTOF	splash10-0006-9250000000-fce006c2dc1579dbfbdf	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

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

7789

PDB ID

Not Available

ChEBI ID

85208

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.

Showing metabocard for 12-Hydroxystearic acid (HMDB0061706)

MOL for HMDB0061706 (12-Hydroxystearic acid)

3D MOL for HMDB0061706 (12-Hydroxystearic acid)

3D SDF for HMDB0061706 (12-Hydroxystearic acid)

3D-SDF for HMDB0061706 (12-Hydroxystearic acid)

PDB for HMDB0061706 (12-Hydroxystearic acid)

3D PDB for HMDB0061706 (12-Hydroxystearic acid)

SMILES for HMDB0061706 (12-Hydroxystearic acid)

INCHI for HMDB0061706 (12-Hydroxystearic acid)

Structure for HMDB0061706 (12-Hydroxystearic acid)

3D Structure for HMDB0061706 (12-Hydroxystearic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra