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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:36:41 UTC

Update Date

2021-09-26 22:52:12 UTC

HMDB ID

HMDB0244455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid

Description

12-HETE belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds. Based on a literature review very few articles have been published on 12-HETE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 12(s)-hydroxy-5,8,10,14-eicosatetraenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244455
     RDKit          3D
12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
   -9.3904   -0.3669    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445   -0.6129    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4903    0.6442   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726    0.5255   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    0.2651    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.1700   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.9425   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.0206   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -1.2831    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.2153    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.5239   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.6487   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.7697   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.6994   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.3530   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.0137   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    1.3818    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.0840    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.3720    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    0.2682    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -0.1166    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    0.4221   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382   -1.0964    1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0508   -0.6017   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6318   -1.0341    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085    0.6982    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618   -0.8525    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8979   -1.4810   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480    1.4938    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1171    0.8409   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -0.2933   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    1.5139   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.6393    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    1.1286    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.9950   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -1.7995    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.8443   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.0391   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -2.2078    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    0.1525    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.6065   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -1.0815   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    1.0817   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    2.7442   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    1.8193   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.2818   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    3.1130   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827    2.0375    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -0.4855    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -0.5832   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298   -1.4735    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.0212   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -0.0810    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    1.3674    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843   -1.8957    0.7786 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 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
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END

  Mrv1652305221920002D          

 23 22  0  0  0  0            999 V2000
   -6.6217    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
  9 12  1  4  0  0  0
 13 10  2  0  0  0  0
 11 14  1  4  0  0  0
 15 12  1  0  0  0  0
 13 16  1  4  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 17 19  1  4  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244455

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)

> <INCHI_KEY>
ZNHVWPKMFKADKW-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.331290475327386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxyicosa-5,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720826396394717

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.889630645050488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.608710672078515

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hete

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244455
     RDKit          3D
12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
   -9.3904   -0.3669    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445   -0.6129    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4903    0.6442   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726    0.5255   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    0.2651    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.1700   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.9425   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.0206   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -1.2831    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.2153    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.5239   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.6487   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.7697   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.6994   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.3530   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.0137   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    1.3818    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.0840    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.3720    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    0.2682    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -0.1166    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    0.4221   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382   -1.0964    1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0508   -0.6017   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6318   -1.0341    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085    0.6982    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618   -0.8525    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8979   -1.4810   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480    1.4938    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1171    0.8409   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -0.2933   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    1.5139   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.6393    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    1.1286    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.9950   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -1.7995    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.8443   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.0391   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -2.2078    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    0.1525    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.6065   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -1.0815   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    1.0817   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    2.7442   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    1.8193   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.2818   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    3.1130   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827    2.0375    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -0.4855    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -0.5832   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298   -1.4735    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.0212   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -0.0810    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    1.3674    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843   -1.8957    0.7786 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 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
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0     -12.360  15.964   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.027  15.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.027  13.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.693  12.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.693  11.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.359  10.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.358   3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.359   9.034   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.692   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.026   8.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.692   5.954   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.026   6.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.359   5.954   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.977  -0.206   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   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    5   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   19                                                       
CONECT   18   15   20                                                       
CONECT   19   16   17   21                                                  
CONECT   20   18   22   23                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0244455
HETATM    1  C1  UNL     1      -9.390  -0.367   0.666  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.945  -0.613   0.225  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.490   0.644  -0.461  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.073   0.526  -0.957  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.148   0.265   0.208  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.769   0.170  -0.382  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.068  -0.942  -0.243  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.710  -1.021  -0.832  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.761  -1.283   0.343  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.901  -0.215   1.220  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.624  -1.524  -0.079  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.526  -0.649  -0.428  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.283   0.770  -0.453  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.150   1.699  -0.795  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.525   1.353  -1.210  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.434   2.014  -0.240  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.279   1.382   0.530  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.487  -0.084   0.581  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.929  -0.372   0.222  1.00  0.00           C  
HETATM   20  C19 UNL     1       7.909   0.268   1.149  1.00  0.00           C  
HETATM   21  C20 UNL     1       9.276  -0.117   0.650  1.00  0.00           C  
HETATM   22  O2  UNL     1       9.794   0.422  -0.363  1.00  0.00           O  
HETATM   23  O3  UNL     1      10.038  -1.096   1.293  1.00  0.00           O  
HETATM   24  H1  UNL     1     -10.051  -0.602  -0.204  1.00  0.00           H  
HETATM   25  H2  UNL     1      -9.632  -1.034   1.507  1.00  0.00           H  
HETATM   26  H3  UNL     1      -9.509   0.698   0.869  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.362  -0.853   1.120  1.00  0.00           H  
HETATM   28  H5  UNL     1      -7.898  -1.481  -0.477  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.548   1.494   0.246  1.00  0.00           H  
HETATM   30  H7  UNL     1      -8.117   0.841  -1.378  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.971  -0.293  -1.703  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.839   1.514  -1.436  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.398  -0.639   0.766  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.118   1.129   0.900  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.340   0.995  -0.919  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.463  -1.799   0.292  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.628  -1.844  -1.579  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.464  -0.039  -1.265  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.182  -2.208   0.844  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.816   0.153   1.133  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.907  -2.607  -0.093  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.507  -1.082  -0.705  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.269   1.082  -0.154  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.814   2.744  -0.763  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.682   1.819  -2.242  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.646   0.282  -1.305  1.00  0.00           H  
HETATM   47  H24 UNL     1       4.381   3.113  -0.176  1.00  0.00           H  
HETATM   48  H25 UNL     1       5.883   2.038   1.197  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.235  -0.486   1.594  1.00  0.00           H  
HETATM   50  H27 UNL     1       4.823  -0.583  -0.126  1.00  0.00           H  
HETATM   51  H28 UNL     1       7.030  -1.474   0.180  1.00  0.00           H  
HETATM   52  H29 UNL     1       7.117   0.021  -0.797  1.00  0.00           H  
HETATM   53  H30 UNL     1       7.825  -0.081   2.199  1.00  0.00           H  
HETATM   54  H31 UNL     1       7.831   1.367   1.050  1.00  0.00           H  
HETATM   55  H32 UNL     1      10.384  -1.896   0.779  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   10   11   39
CONECT   10   40
CONECT   11   12   12   41
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   45   46
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   22   23
CONECT   23   55
END

HMDB0244455
     RDKit          3D
12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
   -9.3904   -0.3669    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445   -0.6129    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4903    0.6442   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726    0.5255   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    0.2651    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.1700   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.9425   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.0206   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -1.2831    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.2153    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.5239   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.6487   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.7697   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.6994   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.3530   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.0137   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    1.3818    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.0840    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.3720    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    0.2682    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -0.1166    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    0.4221   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382   -1.0964    1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0508   -0.6017   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6318   -1.0341    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085    0.6982    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618   -0.8525    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8979   -1.4810   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480    1.4938    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1171    0.8409   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -0.2933   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    1.5139   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.6393    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    1.1286    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.9950   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -1.7995    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.8443   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.0391   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -2.2078    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    0.1525    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.6065   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -1.0815   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    1.0817   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    2.7442   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    1.8193   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.2818   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    3.1130   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827    2.0375    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -0.4855    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -0.5832   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298   -1.4735    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.0212   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -0.0810    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    1.3674    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843   -1.8957    0.7786 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 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
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-Hydroxy-5,8,10,14-eicosatetraenoic acid	ChEBI
12-Hydroxy-5,8,10,14-icosatetraenoic acid	ChEBI
12-Hydroxy-5,8,10,14-eicosatetraenoate	Generator
12-Hydroxy-5,8,10,14-icosatetraenoate	Generator

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.4663

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

12-hydroxyicosa-5,8,10,14-tetraenoic acid

Traditional Name

12-hete

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)

InChI Key

ZNHVWPKMFKADKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatetraenoic acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

HETE (CHEBI:19138 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18953024)
Cerebrospinal Fluid (CSF) (PMID: 15910986)
Saliva (PMID: 22308371)

Organ

Placenta (HMDB: HMDB0006111)

Excreta

Biofluid or Excreta

Urine (PMID: 8825400)

Cellular substructure

Extracellular (HMDB: HMDB0006111)
Membrane (HMDB: HMDB0006111)

Source

Exogenous

Exogenous (HMDB: HMDB0006111)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Endogenous

Endogenous (HMDB: HMDB0006111)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Zellweger Syndrome (MarkerDB: MDB00000482)
Peroxisomal Diogenesis Disorder (MarkerDB: MDB00000482)

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	5.86	ALOGPS
logP	5.36	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-1.6	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	14	ChemAxon
Refractivity	101.47 m³·mol⁻¹	ChemAxon
Polarizability	40.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	181.063	30932474
DeepCCS	[M-H]-	178.705	30932474
DeepCCS	[M-2H]-	211.591	30932474
DeepCCS	[M+Na]+	187.156	30932474
AllCCS	[M+H]+	186.9	32859911
AllCCS	[M+H-H2O]+	184.0	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	185.5	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid	CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O	4160.1	Standard polar	33892256
12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid	CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O	2408.9	Standard non polar	33892256
12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid	CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O	2558.1	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(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lxy-8892000000-af669345c2f07af6464f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid 10V, Positive-QTOF	splash10-0udi-0139000000-8a72d1001d3d07756c04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid 20V, Positive-QTOF	splash10-0k9i-5932000000-f79082fedeb294426f6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid 40V, Positive-QTOF	splash10-05mo-9410000000-8748c14268773fb5c2fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid 10V, Negative-QTOF	splash10-014i-0009000000-9fc7e9714470f0f9624f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid 20V, Negative-QTOF	splash10-0gb9-0319000000-860117193f031a1697f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid 40V, Negative-QTOF	splash10-0596-9581000000-d70c346b7a187ee4a266	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

FDB001435

KNApSAcK ID

C00000424

Chemspider ID

1370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

12-Hydroxyeicosatetraenoic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

19138

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid (HMDB0244455)

MOL for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

3D MOL for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

3D SDF for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

3D-SDF for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

PDB for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

3D PDB for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

SMILES for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

INCHI for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

Structure for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

3D Structure for HMDB0244455 (12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra