Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:01:48 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012501

Secondary Accession Numbers

HMDB12501

Metabolite Identification

Common Name

10,11-Dihydro-12R-hydroxy-leukotriene E4

Description

10,11-dihydro-12R-hydroxy-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939 , 12432945 , 6311078 ). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

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

  Mrv0541 02251208062D          

 31 30  0  0  1  0            999 V2000
   14.7462   -8.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606   -8.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606   -9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751   -9.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751  -10.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896  -11.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751  -12.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751  -13.1662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8896  -13.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606  -13.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7462  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -13.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6027  -13.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882  -13.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1738  -13.5788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448  -13.5788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7448  -14.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304  -12.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3159  -13.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882  -12.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1738  -11.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6027  -11.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172  -12.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -11.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172  -10.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7462  -10.6912    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END

HMDB0012501
     RDKit          3D
10,11-Dihydro-12R-hydroxy-leukotriene E4
 70 69  0  0  0  0  0  0  0  0999 V2000
    7.1820   -0.7291    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -0.7500    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    0.3370   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    1.7312   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    2.2440   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.5511    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.9702    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.9256   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.4598   -1.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6644   -0.3162   -3.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -1.3187   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.6652   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -0.3303   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    0.3079   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.6163    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    1.2887    1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7652    1.4030   -0.4487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671    2.0417   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    1.1709   -0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7345    2.0533   -0.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415    0.1483   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6524    0.1157   -2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157   -0.7223   -1.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.5979    2.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2045    1.0705    2.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.8816    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -1.5473    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -3.0356    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -3.5614    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -2.8001    1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -4.9241    1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -1.4081    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079   -1.0560    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    0.2767    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -1.7167   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -0.9217    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    0.1838   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.1820   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003    1.9855    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014    2.3851   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    2.4666   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    3.2961    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    1.5230    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.4894    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    1.3378   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    1.5561   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -1.0032   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.2724   -3.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -1.5869   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.2714   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.4646   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.5537    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    0.5628   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.3744    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.3401    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819    2.9735   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    2.4565   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    0.6566    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    1.5240   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    2.9050   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -1.0655   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.9296    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    2.0054    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -1.2887    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -1.1857    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -1.3404    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -1.0760   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -3.4555    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -3.4069   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -5.4129    0.5003 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  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  1
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  1
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 31 70  1  0
M  END

  Mrv0541 02251208062D          

 31 30  0  0  1  0            999 V2000
   14.7462   -8.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606   -8.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606   -9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751   -9.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751  -10.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896  -11.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751  -12.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751  -13.1662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8896  -13.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606  -13.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7462  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -13.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6027  -13.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882  -13.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1738  -13.5788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448  -13.5788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7448  -14.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304  -12.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3159  -13.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882  -12.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1738  -11.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6027  -11.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172  -12.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -11.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172  -10.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7462  -10.6912    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012501

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C[C@H](O)C\C=C\C=C\[C@@H](SC[C@@H](N)C(O)=O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b8-6-,9-7+,15-10+/t18-,19+,20-,21+/m0/s1

> <INCHI_KEY>
FZJOTYMARNGISF-YXSOTRFDSA-N

> <FORMULA>
C23H39NO6S

> <MOLECULAR_WEIGHT>
457.624

> <EXACT_MASS>
457.249808675

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.02040065202767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,12S,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.0019314286017582

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.455705839673921

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345420424367948

> <JCHEM_PKA_STRONGEST_BASIC>
9.130042322044691

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
128.1726

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,12S,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012501
     RDKit          3D
10,11-Dihydro-12R-hydroxy-leukotriene E4
 70 69  0  0  0  0  0  0  0  0999 V2000
    7.1820   -0.7291    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -0.7500    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    0.3370   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    1.7312   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    2.2440   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.5511    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.9702    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.9256   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.4598   -1.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6644   -0.3162   -3.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -1.3187   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.6652   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -0.3303   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    0.3079   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.6163    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    1.2887    1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7652    1.4030   -0.4487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671    2.0417   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    1.1709   -0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7345    2.0533   -0.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415    0.1483   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6524    0.1157   -2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157   -0.7223   -1.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.5979    2.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2045    1.0705    2.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.8816    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -1.5473    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -3.0356    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -3.5614    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -2.8001    1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -4.9241    1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -1.4081    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079   -1.0560    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    0.2767    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -1.7167   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -0.9217    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    0.1838   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.1820   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003    1.9855    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014    2.3851   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    2.4666   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    3.2961    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    1.5230    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.4894    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    1.3378   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    1.5561   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -1.0032   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.2724   -3.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -1.5869   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.2714   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.4646   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.5537    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    0.5628   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.3744    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.3401    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819    2.9735   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    2.4565   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    0.6566    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    1.5240   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    2.9050   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -1.0655   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.9296    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    2.0054    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -1.2887    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -1.1857    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -1.3404    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -1.0760   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -3.4555    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -3.4069   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -5.4129    0.5003 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  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  1
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  1
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 31 70  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      27.526 -15.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.860 -16.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.860 -17.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.194 -18.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.194 -19.957   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.527 -20.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.527 -22.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.194 -23.037   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.194 -24.577   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      31.527 -25.347   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      28.860 -25.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.526 -24.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.193 -25.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.859 -24.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.525 -25.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.191 -24.577   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      20.858 -25.347   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      19.524 -24.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.190 -25.347   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      18.190 -26.887   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.857 -24.577   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.857 -23.037   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.523 -25.347   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.191 -23.037   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.858 -22.267   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.525 -22.267   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.859 -23.037   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.193 -22.267   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.193 -20.727   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      24.859 -19.957   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      27.526 -19.957   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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0012501
HETATM    1  C1  UNL     1       7.182  -0.729   1.570  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.765  -0.750   0.114  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.378   0.337  -0.683  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.128   1.731  -0.289  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.721   2.244  -0.309  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.761   1.551   0.544  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.666   0.970   0.127  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.232   0.926  -1.269  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.084  -0.460  -1.846  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.664  -0.316  -3.171  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.114  -1.319  -1.106  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.779  -0.665  -1.132  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.146  -0.330  -0.034  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.152   0.308  -0.003  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.740   0.616   1.137  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.102   1.289   1.164  1.00  0.00           C  
HETATM   17  S1  UNL     1      -3.765   1.403  -0.449  1.00  0.00           S  
HETATM   18  C16 UNL     1      -5.367   2.042  -0.737  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.558   1.171  -0.574  1.00  0.00           C  
HETATM   20  N1  UNL     1      -7.734   2.053  -0.825  1.00  0.00           N  
HETATM   21  C18 UNL     1      -6.641   0.148  -1.676  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.652   0.116  -2.391  1.00  0.00           O  
HETATM   23  O3  UNL     1      -5.616  -0.722  -1.876  1.00  0.00           O  
HETATM   24  C19 UNL     1      -3.918   0.598   2.188  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.204   1.071   2.365  1.00  0.00           O  
HETATM   26  C20 UNL     1      -3.781  -0.882   2.131  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.188  -1.547   0.872  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.044  -3.036   0.877  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.701  -3.561   1.053  1.00  0.00           C  
HETATM   30  O5  UNL     1      -1.715  -2.800   1.133  1.00  0.00           O  
HETATM   31  O6  UNL     1      -2.458  -4.924   1.139  1.00  0.00           O  
HETATM   32  H1  UNL     1       6.509  -1.408   2.137  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.208  -1.056   1.738  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.013   0.277   2.031  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.236  -1.717  -0.282  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.704  -0.922   0.029  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.150   0.184  -1.761  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.503   0.182  -0.637  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.600   1.985   0.695  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.701   2.385  -1.023  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.375   2.467  -1.342  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.804   3.296   0.141  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.989   1.523   1.629  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.042   0.489   0.901  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.170   1.338  -1.266  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.758   1.556  -1.979  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.050  -1.003  -1.896  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.305   0.272  -3.628  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.438  -1.587  -0.096  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.006  -2.271  -1.708  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.326  -0.465  -2.090  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.640  -0.554   0.904  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.700   0.563  -0.914  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.224   0.374   2.059  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.805   2.340   1.566  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.582   2.974  -0.114  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.438   2.457  -1.799  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.743   0.657   0.336  1.00  0.00           H  
HETATM   59  H28 UNL     1      -8.610   1.524  -0.572  1.00  0.00           H  
HETATM   60  H29 UNL     1      -7.635   2.905  -0.239  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.310  -1.066  -2.791  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.412   0.930   3.197  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.317   2.005   2.068  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.381  -1.289   3.008  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.718  -1.186   2.367  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.294  -1.340   0.731  1.00  0.00           H  
HETATM   67  H36 UNL     1      -3.682  -1.076  -0.004  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.675  -3.455   1.696  1.00  0.00           H  
HETATM   69  H38 UNL     1      -4.409  -3.407  -0.125  1.00  0.00           H  
HETATM   70  H39 UNL     1      -1.877  -5.413   0.500  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9   45   46
CONECT    9   10   11   47
CONECT   10   48
CONECT   11   12   49   50
CONECT   12   13   13   51
CONECT   13   14   52
CONECT   14   15   15   53
CONECT   15   16   54
CONECT   16   17   24   55
CONECT   17   18
CONECT   18   19   56   57
CONECT   19   20   21   58
CONECT   20   59   60
CONECT   21   22   22   23
CONECT   23   61
CONECT   24   25   26   62
CONECT   25   63
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29   68   69
CONECT   29   30   30   31
CONECT   31   70
END

HMDB0012501
     RDKit          3D
10,11-Dihydro-12R-hydroxy-leukotriene E4
 70 69  0  0  0  0  0  0  0  0999 V2000
    7.1820   -0.7291    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -0.7500    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    0.3370   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    1.7312   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    2.2440   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.5511    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.9702    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.9256   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.4598   -1.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6644   -0.3162   -3.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -1.3187   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.6652   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -0.3303   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    0.3079   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.6163    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    1.2887    1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7652    1.4030   -0.4487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671    2.0417   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    1.1709   -0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7345    2.0533   -0.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415    0.1483   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6524    0.1157   -2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157   -0.7223   -1.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.5979    2.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2045    1.0705    2.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.8816    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -1.5473    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -3.0356    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -3.5614    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -2.8001    1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -4.9241    1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -1.4081    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079   -1.0560    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    0.2767    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -1.7167   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -0.9217    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    0.1838   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.1820   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003    1.9855    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014    2.3851   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    2.4666   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    3.2961    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    1.5230    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.4894    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    1.3378   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    1.5561   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -1.0032   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.2724   -3.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -1.5869   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.2714   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.4646   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.5537    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    0.5628   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.3744    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.3401    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819    2.9735   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    2.4565   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    0.6566    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    1.5240   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    2.9050   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -1.0655   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.9296    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    2.0054    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -1.2887    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -1.1857    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -1.3404    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -1.0760   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -3.4555    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -3.4069   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -5.4129    0.5003 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  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  1
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  1
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 31 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5S,6R,12R)-Dihydroxy-6-(S-cysteinyl)-(7E,9E,14Z)-eicosatrienoate	HMDB
(5S,6R,12R)-Dihydroxy-6-(S-cysteinyl)-(7E,9E,14Z)-eicosatrienoic acid	HMDB
5,12-Dihydroxy-6-cysteinyl-7,9,14-eicosatrienoate	HMDB
5,12-Dihydroxy-6-cysteinyl-7,9,14-eicosatrienoic acid	HMDB
5S,12R-Dihydroxy-6-S-cysteinyl-7E,9E,14Z-eicosatrienoate	HMDB
5S,12R-Dihydroxy-6-S-cysteinyl-7E,9E,14Z-eicosatrienoic acid	HMDB
e-LTB(,3)	HMDB
ELTB3	HMDB
epsilon-LTB(,3)	HMDB

Chemical Formula

C₂₃H₃₉NO₆S

Average Molecular Weight

457.624

Monoisotopic Molecular Weight

457.249808675

IUPAC Name

(5S,6R,7E,9E,12S,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid

Traditional Name

(5S,6R,7E,9E,12S,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C[C@H](O)C\C=C\C=C\[C@@H](SC[C@@H](N)C(O)=O)[C@@H](O)CCCC(O)=O

InChI Identifier

InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b8-6-,9-7+,15-10+/t18-,19+,20-,21+/m0/s1

InChI Key

FZJOTYMARNGISF-YXSOTRFDSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatrienoic acids

Alternative Parents

Substituents

Hydroxyeicosatrienoic acid
Long-chain fatty acid
Cysteine or derivatives
S-alkyl-l-cysteine
Alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Unsaturated fatty acid
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012501)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012501)

Source

Endogenous

Endogenous (HMDB: HMDB0012501)

Animal

Animal (HMDB: HMDB0012501)

Exogenous

Food

Food (HMDB: HMDB0012501)

Exogenous (HMDB: HMDB0012501)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012501)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012501)

Lipid metabolism pathway (HMDB: HMDB0012501)

Cellular process

Cell signaling (HMDB: HMDB0012501)

Biochemical process

Lipid transport (HMDB: HMDB0012501)

Role

Biological role

Energy source (HMDB: HMDB0012501)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012501)

Physical Properties

State

Solid

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	0.0073 g/L	ALOGPS
logP	0.45	ALOGPS
logP	1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.08 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	128.17 m³·mol⁻¹	ChemAxon
Polarizability	53.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	217.631	31661259
DarkChem	[M-H]-	208.878	31661259
DeepCCS	[M+H]+	216.101	30932474
DeepCCS	[M-H]-	213.705	30932474
DeepCCS	[M-2H]-	246.59	30932474
DeepCCS	[M+Na]+	222.013	30932474
AllCCS	[M+H]+	219.7	32859911
AllCCS	[M+H-H2O]+	217.8	32859911
AllCCS	[M+NH4]+	221.4	32859911
AllCCS	[M+Na]+	221.9	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	220.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10,11-Dihydro-12R-hydroxy-leukotriene E4	CCCCC\C=C/C[C@H](O)C\C=C\C=C\[C@@H](SC[C@@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	6036.1	Standard polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4	CCCCC\C=C/C[C@H](O)C\C=C\C=C\[C@@H](SC[C@@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	3356.9	Standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4	CCCCC\C=C/C[C@H](O)C\C=C\C=C\[C@@H](SC[C@@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	3782.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3874.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TMS,isomer #2	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3758.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TMS,isomer #3	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3843.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TMS,isomer #4	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3817.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TMS,isomer #5	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	3884.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3781.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #10	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3849.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #11	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4003.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3848.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3819.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3903.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #5	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3763.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #6	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3729.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #7	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3807.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #8	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3802.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TMS,isomer #9	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3880.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3768.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #10	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3752.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #11	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3917.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #12	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3836.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #13	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3966.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #14	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3917.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3720.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3805.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3788.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #5	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3892.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #6	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3844.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #7	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3967.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #8	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3710.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TMS,isomer #9	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3801.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3705.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #10	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3825.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #11	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3894.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3792.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3751.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3885.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #5	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3814.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #6	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3944.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #7	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3890.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #8	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3746.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,4TMS,isomer #9	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3887.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3735.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3438.9	Standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3943.8	Standard polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3856.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3522.8	Standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4105.3	Standard polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3796.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3574.6	Standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4167.3	Standard polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3854.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3535.8	Standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4120.0	Standard polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #5	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3800.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #5	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3568.5	Standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,5TMS,isomer #5	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4234.6	Standard polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,6TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3782.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,6TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3538.5	Standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,6TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3792.3	Standard polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TBDMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4116.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TBDMS,isomer #2	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4018.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TBDMS,isomer #3	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4091.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TBDMS,isomer #4	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4077.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,1TBDMS,isomer #5	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4109.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4258.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #10	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4305.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #11	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4413.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4329.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4308.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4334.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #5	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4259.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #6	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4231.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #7	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4269.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #8	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4300.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,2TBDMS,isomer #9	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4324.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4475.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #10	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4437.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #11	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4613.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #12	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4505.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #13	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4657.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #14	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4629.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4445.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4460.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4519.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #5	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4536.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #6	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4501.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #7	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4647.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #8	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4450.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene E4,3TBDMS,isomer #9	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4475.1	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 - 10,11-Dihydro-12R-hydroxy-leukotriene E4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8609600000-829d3a3140784324f4e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 GC-MS (3 TMS) - 70eV, Positive	splash10-0bu3-9321628000-159928b6a9d6ef324490	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 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 - 10,11-Dihydro-12R-hydroxy-leukotriene E4 10V, Positive-QTOF	splash10-006x-1003900000-3662f1010244672e3b0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 20V, Positive-QTOF	splash10-06xx-2449500000-9e3bab4974cbb68b1ef4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 40V, Positive-QTOF	splash10-006x-7129000000-bb7a104823dfe693df55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 10V, Negative-QTOF	splash10-0abi-0204900000-3873c5cb609a5c92b2ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 20V, Negative-QTOF	splash10-0uk9-1219100000-f64640a3f32d659df5a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 40V, Negative-QTOF	splash10-000i-9301000000-1a8d02aa6c0936d575b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 10V, Positive-QTOF	splash10-014u-0009300000-5f1852cceac578ae2b71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 20V, Positive-QTOF	splash10-1073-0609400000-2b6ae005036dfd1d8ba9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 40V, Positive-QTOF	splash10-0600-7900000000-d66f8b1f13d663123480	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 10V, Negative-QTOF	splash10-0a4i-0004900000-d664c358a8b07fe60060	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 20V, Negative-QTOF	splash10-0udi-0119000000-c98f054e01ef9ea80db8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene E4 40V, Negative-QTOF	splash10-0udi-7179000000-e0eeee14447a77232cf6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB029103

KNApSAcK ID

Not Available

Chemspider ID

30776621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481446

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

Mizutani N: [Studies on the experimental allergic rhinitis induced by Japanese cedar pollen--role of cysteinyl leukotrienes in nasal allergic symptoms]. Yakugaku Zasshi. 2003 Jan;123(1):1-8. [PubMed:12607939 ]
Evans JF: Cysteinyl leukotriene receptors. Prostaglandins Other Lipid Mediat. 2002 Aug;68-69:587-97. [PubMed:12432945 ]
Hammarstrom S: Leukotrienes. Annu Rev Biochem. 1983;52:355-77. [PubMed:6311078 ]
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 10,11-Dihydro-12R-hydroxy-leukotriene E4 (HMDB0012501)

MOL for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

3D MOL for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

3D SDF for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

3D-SDF for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

PDB for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

3D PDB for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

SMILES for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

INCHI for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

Structure for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

3D Structure for HMDB0012501 (10,11-Dihydro-12R-hydroxy-leukotriene E4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra