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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:59:03 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060155

Secondary Accession Numbers

HMDB60155

Metabolite Identification

Common Name

10,11-Dihydro-12R-hydroxy-leukotriene C4

Description

10,11-Dihydro-12R-hydroxy-leukotriene C4 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. 10,11-Dihydro-12R-hydroxy-leukotriene C4 is a very strong basic compound (based on its pKa).

Structure

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

  Mrv0541 05091313592D          

 44 43  0  0  0  0            999 V2000
    3.8933    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    5.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    5.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    5.5219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2080    1.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3828    1.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4274    1.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3177    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    0.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    5.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -3.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.6887    0.0000 S   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
  6  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 22 31  1  1  0  0  0
 32 19  1  4  0  0  0
 32 29  2  0  0  0  0
 23 33  1  1  0  0  0
 33 26  2  0  0  0  0
 21 34  1  6  0  0  0
 24 35  1  1  0  0  0
 26 36  1  4  0  0  0
 37 27  2  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43 30  1  0  0  0  0
 44 20  1  0  0  0  0
 25 44  1  6  0  0  0
M  END

HMDB0060155
     RDKit          3D
10,11-Dihydro-12R-hydroxy-leukotriene C4
 93 92  0  0  0  0  0  0  0  0999 V2000
    8.7854    5.2382   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.7901   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477    2.9036   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764    1.4415   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    1.0471   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -0.3858   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -0.9741    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -0.2200    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.5919    1.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5411   -1.9639    1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.2501    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -0.5481    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.0493    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.3203    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -1.8164    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.1164    2.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6013   -0.7107    2.3699 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.6802    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.5108   -0.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1912    1.6848   -0.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    2.7255   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0494    2.9698   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    2.9988   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    4.0641   -1.8744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5352    3.9986   -2.9639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748    4.1549   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0615    4.1832   -3.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396    4.2057   -1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.2395    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065   -0.4454   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -0.7213    1.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -1.4641    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111   -0.6818    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    0.4816    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483   -1.2495    1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -3.0919    0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7582   -2.6867   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -4.3632    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -5.5045    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -5.3091   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -6.5794   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -7.6025   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -6.5922   -3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567    5.9316    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    5.4365   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8735    5.3132   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    3.6489   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786    3.6383    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1528    3.0915   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963    3.1495   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    1.1474   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    0.9039   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    1.7147   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7090   -1.0298   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920   -2.0829    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850    0.8634    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   -0.6225    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -0.0624    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -2.3164    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.7786   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.9520   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.3616   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -1.2503    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9186   -1.7768    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6615   -2.1854    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -3.2620    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.5185   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -4.1581    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -4.6622    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -6.3721    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -5.7816    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -5.0677   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -4.5380   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  9 10  1  0
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 40 90  1  0
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 41 92  1  0
 44 93  1  0
M  END

  Mrv0541 05091313592D          

 44 43  0  0  0  0            999 V2000
    3.8933    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    5.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    5.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    5.5219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2080    1.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3828    1.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4274    1.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3177    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    0.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    5.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -3.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.6887    0.0000 S   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
  6  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 22 31  1  1  0  0  0
 32 19  1  4  0  0  0
 32 29  2  0  0  0  0
 23 33  1  1  0  0  0
 33 26  2  0  0  0  0
 21 34  1  6  0  0  0
 24 35  1  1  0  0  0
 26 36  1  4  0  0  0
 37 27  2  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43 30  1  0  0  0  0
 44 20  1  0  0  0  0
 25 44  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060155

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,21-25,34-35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b8-6-,9-7+,15-10+/t21-,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
GULYHEJDDHEDJT-BVLKIJLXSA-N

> <FORMULA>
C30H49N3O10S

> <MOLECULAR_WEIGHT>
643.789

> <EXACT_MASS>
643.313865493

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
71.10424609420323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,12S,14Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.5871122136202026

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5648562433730553

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.972440265542553

> <JCHEM_PKA_STRONGEST_BASIC>
9.539410036971937

> <JCHEM_POLAR_SURFACE_AREA>
243.55999999999995

> <JCHEM_REFRACTIVITY>
170.1073000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,12S,14Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060155
     RDKit          3D
10,11-Dihydro-12R-hydroxy-leukotriene C4
 93 92  0  0  0  0  0  0  0  0999 V2000
    8.7854    5.2382   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.7901   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477    2.9036   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764    1.4415   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    1.0471   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -0.3858   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -0.9741    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -0.2200    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.5919    1.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5411   -1.9639    1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.2501    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -0.5481    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.0493    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.3203    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -1.8164    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.1164    2.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6013   -0.7107    2.3699 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.6802    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.5108   -0.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1912    1.6848   -0.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    2.7255   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909    3.6611   -1.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    2.9698   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    2.9988   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    4.0641   -1.8744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5352    3.9986   -2.9639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748    4.1549   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0615    4.1832   -3.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396    4.2057   -1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.2395    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065   -0.4454   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -0.7213    1.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -1.4641    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111   -0.6818    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    0.4816    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483   -1.2495    1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -3.0919    0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7582   -2.6867   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -4.3632    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -5.5045    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -5.3091   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -6.5794   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -7.6025   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -6.5922   -3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567    5.9316    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    5.4365   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8735    5.3132   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    3.6489   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786    3.6383    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1528    3.0915   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963    3.1495   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    1.1474   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    0.9039   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    1.7147   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202    1.3257   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090   -1.0298   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920   -2.0829    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850    0.8634    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   -0.6225    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -0.0624    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -2.3164    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.7786   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.9520   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.3616   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -1.2503    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.1092    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -1.9965    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.7936    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    0.9983    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.6077    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.1780   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    3.3047   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065    4.0156    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    2.2372    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1369    3.1766   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    1.9692   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325    5.0426   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    3.2877   -3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    4.9136   -3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911    5.1099   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.8070   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -2.4191    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186   -1.7768    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6615   -2.1854    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -3.2620    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.5185   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -4.1581    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -4.6622    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -6.3721    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -5.7816    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -5.0677   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -4.5380   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -6.5637   -3.5811 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
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 19 30  1  0
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 30 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 16 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
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  9 60  1  1
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 12 64  1  0
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 15 67  1  0
 16 68  1  1
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 18 70  1  0
 19 71  1  6
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 29 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 36 84  1  0
 37 85  1  6
 38 86  1  0
 39 87  1  0
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 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       7.267   7.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.763   9.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.251   9.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.747  10.890   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.235  11.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.731  12.636   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.798   6.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.219  12.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.210   7.688   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.294   5.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.731   0.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.210  11.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.294   9.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.219   0.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.302   3.905   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.235  -1.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.343   2.159   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.839   0.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.210  -4.535   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.302  -0.169   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.715  10.308   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.855   2.450   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.715   2.159   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.798   2.450   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.326   0.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.747  -1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.723  -4.826   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.806  -2.789   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.359   3.905   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -8.863   1.286   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -0.294  -3.080   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -3.822  -1.043   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       2.227  10.017   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.723   3.323   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.318   1.577   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.755  -0.169   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.251  -2.789   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.731  -3.662   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.227  -6.281   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.814  -3.953   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.871   4.196   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.351   5.069   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0      -1.806   1.286   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   12                                                       
CONECT    9    7   13                                                       
CONECT   10    7   15                                                       
CONECT   11   14   16                                                       
CONECT   12    8   21                                                       
CONECT   13    9   21                                                       
CONECT   14   11   24                                                       
CONECT   15   10   25                                                       
CONECT   16   11   27                                                       
CONECT   17   18   22                                                       
CONECT   18   17   26                                                       
CONECT   19   28   32                                                       
CONECT   20   23   44                                                       
CONECT   21   12   13   34                                                  
CONECT   22   17   30   31                                                  
CONECT   23   20   29   33                                                  
CONECT   24   14   25   35                                                  
CONECT   25   15   24   44                                                  
CONECT   26   18   33   36                                                  
CONECT   27   16   37   38                                                  
CONECT   28   19   39   40                                                  
CONECT   29   23   32   41                                                  
CONECT   30   22   42   43                                                  
CONECT   31   22                                                            
CONECT   32   19   29                                                       
CONECT   33   23   26                                                       
CONECT   34   21                                                            
CONECT   35   24                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   30                                                            
CONECT   44   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0060155
HETATM    1  C1  UNL     1       8.785   5.238  -0.687  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.500   3.790  -0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.048   2.904  -1.342  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.876   1.441  -1.129  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.401   1.047  -1.025  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.290  -0.386  -0.828  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.738  -0.974   0.197  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.148  -0.220   1.302  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.676  -0.592   1.406  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.541  -1.964   1.649  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.003  -0.250   0.105  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.552  -0.548   0.083  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.869  -1.049   1.107  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.432  -1.320   1.012  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.185  -1.816   2.074  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.624  -2.116   2.060  1.00  0.00           C  
HETATM   17  S1  UNL     1      -2.601  -0.711   2.370  1.00  0.00           S  
HETATM   18  C16 UNL     1      -2.608   0.680   1.325  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.209   0.511  -0.070  1.00  0.00           C  
HETATM   20  N1  UNL     1      -3.191   1.685  -0.821  1.00  0.00           N  
HETATM   21  C18 UNL     1      -3.858   2.726  -0.937  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.391   3.661  -1.896  1.00  0.00           O  
HETATM   23  C19 UNL     1      -5.049   2.970  -0.130  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.324   2.999  -0.850  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.464   4.064  -1.874  1.00  0.00           C  
HETATM   26  N2  UNL     1      -5.535   3.999  -2.964  1.00  0.00           N  
HETATM   27  C22 UNL     1      -7.875   4.155  -2.371  1.00  0.00           C  
HETATM   28  O3  UNL     1      -8.062   4.183  -3.595  1.00  0.00           O  
HETATM   29  O4  UNL     1      -8.940   4.206  -1.495  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.471  -0.240   0.096  1.00  0.00           C  
HETATM   31  O5  UNL     1      -5.306  -0.445  -0.989  1.00  0.00           O  
HETATM   32  N3  UNL     1      -4.833  -0.721   1.229  1.00  0.00           N  
HETATM   33  C24 UNL     1      -5.997  -1.464   1.565  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.211  -0.682   1.316  1.00  0.00           C  
HETATM   35  O6  UNL     1      -7.145   0.482   0.898  1.00  0.00           O  
HETATM   36  O7  UNL     1      -8.448  -1.250   1.550  1.00  0.00           O  
HETATM   37  C26 UNL     1      -2.044  -3.092   0.991  1.00  0.00           C  
HETATM   38  O8  UNL     1      -1.758  -2.687  -0.297  1.00  0.00           O  
HETATM   39  C27 UNL     1      -1.276  -4.363   1.274  1.00  0.00           C  
HETATM   40  C28 UNL     1      -1.524  -5.505   0.361  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.188  -5.309  -1.077  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.478  -6.579  -1.833  1.00  0.00           C  
HETATM   43  O9  UNL     1      -1.925  -7.602  -1.281  1.00  0.00           O  
HETATM   44  O10 UNL     1      -1.231  -6.592  -3.193  1.00  0.00           O  
HETATM   45  H1  UNL     1       8.457   5.932   0.093  1.00  0.00           H  
HETATM   46  H2  UNL     1       8.311   5.436  -1.671  1.00  0.00           H  
HETATM   47  H3  UNL     1       9.873   5.313  -0.839  1.00  0.00           H  
HETATM   48  H4  UNL     1       7.447   3.649  -0.033  1.00  0.00           H  
HETATM   49  H5  UNL     1       9.079   3.638   0.681  1.00  0.00           H  
HETATM   50  H6  UNL     1      10.153   3.091  -1.428  1.00  0.00           H  
HETATM   51  H7  UNL     1       8.596   3.149  -2.343  1.00  0.00           H  
HETATM   52  H8  UNL     1       9.322   1.147  -0.153  1.00  0.00           H  
HETATM   53  H9  UNL     1       9.330   0.904  -1.967  1.00  0.00           H  
HETATM   54  H10 UNL     1       6.961   1.715  -0.302  1.00  0.00           H  
HETATM   55  H11 UNL     1       6.920   1.326  -2.017  1.00  0.00           H  
HETATM   56  H12 UNL     1       7.709  -1.030  -1.613  1.00  0.00           H  
HETATM   57  H13 UNL     1       6.692  -2.083   0.275  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.185   0.863   1.257  1.00  0.00           H  
HETATM   59  H15 UNL     1       6.626  -0.623   2.245  1.00  0.00           H  
HETATM   60  H16 UNL     1       4.243  -0.062   2.269  1.00  0.00           H  
HETATM   61  H17 UNL     1       5.289  -2.316   2.192  1.00  0.00           H  
HETATM   62  H18 UNL     1       4.237   0.779  -0.236  1.00  0.00           H  
HETATM   63  H19 UNL     1       4.458  -0.952  -0.657  1.00  0.00           H  
HETATM   64  H20 UNL     1       1.951  -0.362  -0.821  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.414  -1.250   2.029  1.00  0.00           H  
HETATM   66  H22 UNL     1      -0.075  -1.109   0.088  1.00  0.00           H  
HETATM   67  H23 UNL     1       0.426  -1.997   2.977  1.00  0.00           H  
HETATM   68  H24 UNL     1      -1.751  -2.794   3.026  1.00  0.00           H  
HETATM   69  H25 UNL     1      -1.534   0.998   1.121  1.00  0.00           H  
HETATM   70  H26 UNL     1      -3.037   1.608   1.812  1.00  0.00           H  
HETATM   71  H27 UNL     1      -2.455  -0.178  -0.639  1.00  0.00           H  
HETATM   72  H28 UNL     1      -2.861   3.305  -2.675  1.00  0.00           H  
HETATM   73  H29 UNL     1      -4.907   4.016   0.320  1.00  0.00           H  
HETATM   74  H30 UNL     1      -5.051   2.237   0.731  1.00  0.00           H  
HETATM   75  H31 UNL     1      -7.137   3.177  -0.082  1.00  0.00           H  
HETATM   76  H32 UNL     1      -6.543   1.969  -1.321  1.00  0.00           H  
HETATM   77  H33 UNL     1      -6.233   5.043  -1.327  1.00  0.00           H  
HETATM   78  H34 UNL     1      -5.828   3.288  -3.657  1.00  0.00           H  
HETATM   79  H35 UNL     1      -5.384   4.914  -3.434  1.00  0.00           H  
HETATM   80  H36 UNL     1      -9.191   5.110  -1.096  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.005  -0.807  -1.886  1.00  0.00           H  
HETATM   82  H38 UNL     1      -6.091  -2.419   0.984  1.00  0.00           H  
HETATM   83  H39 UNL     1      -5.919  -1.777   2.647  1.00  0.00           H  
HETATM   84  H40 UNL     1      -8.661  -2.185   1.228  1.00  0.00           H  
HETATM   85  H41 UNL     1      -3.143  -3.262   1.141  1.00  0.00           H  
HETATM   86  H42 UNL     1      -2.656  -2.518  -0.733  1.00  0.00           H  
HETATM   87  H43 UNL     1      -0.159  -4.158   1.223  1.00  0.00           H  
HETATM   88  H44 UNL     1      -1.402  -4.662   2.362  1.00  0.00           H  
HETATM   89  H45 UNL     1      -0.904  -6.372   0.745  1.00  0.00           H  
HETATM   90  H46 UNL     1      -2.615  -5.782   0.461  1.00  0.00           H  
HETATM   91  H47 UNL     1      -0.145  -5.068  -1.274  1.00  0.00           H  
HETATM   92  H48 UNL     1      -1.803  -4.538  -1.573  1.00  0.00           H  
HETATM   93  H49 UNL     1      -0.299  -6.564  -3.581  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7    7   56
CONECT    7    8   57
CONECT    8    9   58   59
CONECT    9   10   11   60
CONECT   10   61
CONECT   11   12   62   63
CONECT   12   13   13   64
CONECT   13   14   65
CONECT   14   15   15   66
CONECT   15   16   67
CONECT   16   17   37   68
CONECT   17   18
CONECT   18   19   69   70
CONECT   19   20   30   71
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   27   77
CONECT   26   78   79
CONECT   27   28   28   29
CONECT   29   80
CONECT   30   31   32   32
CONECT   31   81
CONECT   32   33
CONECT   33   34   82   83
CONECT   34   35   35   36
CONECT   36   84
CONECT   37   38   39   85
CONECT   38   86
CONECT   39   40   87   88
CONECT   40   41   89   90
CONECT   41   42   91   92
CONECT   42   43   43   44
CONECT   44   93
END

HMDB0060155
     RDKit          3D
10,11-Dihydro-12R-hydroxy-leukotriene C4
 93 92  0  0  0  0  0  0  0  0999 V2000
    8.7854    5.2382   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.7901   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477    2.9036   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764    1.4415   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    1.0471   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -0.3858   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -0.9741    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -0.2200    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.5919    1.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5411   -1.9639    1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.2501    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -0.5481    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.0493    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.3203    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -1.8164    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.1164    2.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6013   -0.7107    2.3699 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.6802    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.5108   -0.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1912    1.6848   -0.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    2.7255   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909    3.6611   -1.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    2.9698   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    2.9988   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    4.0641   -1.8744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5352    3.9986   -2.9639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748    4.1549   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0615    4.1832   -3.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396    4.2057   -1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.2395    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065   -0.4454   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -0.7213    1.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -1.4641    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111   -0.6818    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    0.4816    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483   -1.2495    1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -3.0919    0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7582   -2.6867   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -4.3632    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -5.5045    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -5.3091   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -6.5794   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -7.6025   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -6.5922   -3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567    5.9316    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    5.4365   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8735    5.3132   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    3.6489   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786    3.6383    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1528    3.0915   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963    3.1495   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    1.1474   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    0.9039   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    1.7147   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202    1.3257   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090   -1.0298   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920   -2.0829    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850    0.8634    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   -0.6225    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -0.0624    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -2.3164    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.7786   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.9520   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.3616   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -1.2503    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.1092    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -1.9965    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.7936    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    0.9983    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.6077    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.1780   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    3.3047   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065    4.0156    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    2.2372    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1369    3.1766   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    1.9692   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325    5.0426   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    3.2877   -3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    4.9136   -3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911    5.1099   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.8070   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -2.4191    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186   -1.7768    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6615   -2.1854    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -3.2620    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.5185   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -4.1581    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -4.6622    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -6.3721    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -5.7816    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -5.0677   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -4.5380   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -6.5637   -3.5811 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
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 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
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 27 28  2  0
 27 29  1  0
 19 30  1  0
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 32 33  1  0
 33 34  1  0
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 34 36  1  0
 16 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
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 41 42  1  0
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 42 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  1
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 26 79  1  0
 29 80  1  0
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 33 83  1  0
 36 84  1  0
 37 85  1  6
 38 86  1  0
 39 87  1  0
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 41 91  1  0
 41 92  1  0
 44 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₉N₃O₁₀S

Average Molecular Weight

643.789

Monoisotopic Molecular Weight

643.313865493

IUPAC Name

(5S,6R,7E,9E,12S,14Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid

Traditional Name

(5S,6R,7E,9E,12S,14Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]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)CC[C@@H](N)C(O)=O)C(O)=NCC(O)=O)[C@@H](O)CCCC(O)=O

InChI Identifier

InChI=1S/C30H49N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,21-25,34-35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b8-6-,9-7+,15-10+/t21-,22+,23-,24-,25+/m0/s1

InChI Key

GULYHEJDDHEDJT-BVLKIJLXSA-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
Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Tricarboxylic acid or derivatives
Hydroxy fatty acid
Thia fatty acid
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060155)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.005 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	0.59	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	1.97	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.56 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	170.11 m³·mol⁻¹	ChemAxon
Polarizability	71.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	250.177	30932474
DeepCCS	[M-H]-	248.353	30932474
DeepCCS	[M-2H]-	281.797	30932474
DeepCCS	[M+Na]+	255.783	30932474
AllCCS	[M+H]+	257.6	32859911
AllCCS	[M+H-H2O]+	256.8	32859911
AllCCS	[M+NH4]+	258.3	32859911
AllCCS	[M+Na]+	258.6	32859911
AllCCS	[M-H]-	246.8	32859911
AllCCS	[M+Na-2H]-	251.7	32859911
AllCCS	[M+HCOO]-	257.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10,11-Dihydro-12R-hydroxy-leukotriene C4	CCCCC\C=C/C[C@H](O)C\C=C\C=C\[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(O)=O)C(O)=NCC(O)=O)[C@@H](O)CCCC(O)=O	5821.2	Standard polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4	CCCCC\C=C/C[C@H](O)C\C=C\C=C\[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(O)=O)C(O)=NCC(O)=O)[C@@H](O)CCCC(O)=O	4290.9	Standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4	CCCCC\C=C/C[C@H](O)C\C=C\C=C\[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(O)=O)C(O)=NCC(O)=O)[C@@H](O)CCCC(O)=O	5160.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5320.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TMS,isomer #2	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5295.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TMS,isomer #3	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5195.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TMS,isomer #4	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5261.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TMS,isomer #5	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5259.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TMS,isomer #6	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5293.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TMS,isomer #7	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5258.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TMS,isomer #8	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5394.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5229.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #10	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5165.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #11	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5199.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #12	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5178.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #13	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5305.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #14	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5086.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #15	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5086.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #16	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5118.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #17	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5101.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #18	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5239.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #19	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5132.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5149.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #20	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5173.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #21	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5146.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #22	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5282.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #23	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5164.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #24	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5146.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #25	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5265.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #26	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5164.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #27	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5309.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #28	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5272.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #29	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5417.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5196.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5195.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #5	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5228.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #6	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5199.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #7	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5335.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #8	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5120.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TMS,isomer #9	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5198.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5071.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #10	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5051.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #11	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5196.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #12	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5062.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #13	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5123.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #14	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5081.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #15	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5219.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #16	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5123.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #17	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5099.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #18	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5216.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #19	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	5126.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5113.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #20	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5255.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #21	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5224.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #22	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5331.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #23	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5013.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #24	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4990.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #25	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5055.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #26	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5006.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #27	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5163.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #28	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5034.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #29	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5104.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5106.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #30	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5059.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #31	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5216.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #32	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5087.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #33	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5051.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #34	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5188.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #35	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5090.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #36	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5234.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #37	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5197.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #38	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5310.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #39	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4948.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5151.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #40	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5021.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #41	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4973.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #42	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5131.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #43	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5013.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #44	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4983.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #45	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5121.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #46	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5023.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #47	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5174.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #48	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5134.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #49	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5278.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #5	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5113.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #50	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5049.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #51	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5008.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #52	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5152.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #53	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5059.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #54	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5208.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #55	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5169.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #56	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5280.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #57	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5067.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #58	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5194.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #59	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5163.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #6	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5251.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #60	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5265.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #61	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5196.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #62	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	5316.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #63	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5273.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #7	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5037.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #8	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	5038.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,3TMS,isomer #9	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5086.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TBDMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5533.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TBDMS,isomer #2	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5492.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TBDMS,isomer #3	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5453.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TBDMS,isomer #4	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5453.7	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TBDMS,isomer #5	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5514.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TBDMS,isomer #6	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5499.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TBDMS,isomer #7	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5513.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,1TBDMS,isomer #8	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5577.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #1	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5608.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #10	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5581.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #11	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5594.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #12	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5585.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #13	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5674.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #14	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5504.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #15	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5564.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #16	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5568.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #17	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5571.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #18	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5643.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #19	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5556.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #2	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5588.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #20	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5571.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #21	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5560.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #22	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5644.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #23	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5621.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #24	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5624.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #25	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5690.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #26	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5616.4	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #27	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5690.0	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #28	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5689.5	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #29	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5813.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #3	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5580.6	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #4	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5650.8	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #5	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5646.9	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #6	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5651.3	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #7	CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5713.2	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #8	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O	5531.1	Semi standard non polar	33892256
10,11-Dihydro-12R-hydroxy-leukotriene C4,2TBDMS,isomer #9	CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(CC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5552.0	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 C4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-1202091000-a5252e9428e6e14411e7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	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 C4 10V, Positive-QTOF	splash10-0ae9-2000169000-5481dc44f2ae9b7e0c7e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 20V, Positive-QTOF	splash10-00di-9111371000-936cec4445d6c2c16a52	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 40V, Positive-QTOF	splash10-00di-9012210000-5ffb4429150286b7d49c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 10V, Negative-QTOF	splash10-05fu-0115059000-1eb1febb90b738fdf6e5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 20V, Negative-QTOF	splash10-0uxr-0129021000-d687474bc6bbaccf52cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydro-12R-hydroxy-leukotriene C4 40V, Negative-QTOF	splash10-0uxv-1913000000-13210ea871ed4b3b94aa	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122164855

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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 C4 (HMDB0060155)

MOL for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

3D MOL for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

3D SDF for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

3D-SDF for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

PDB for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

3D PDB for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

SMILES for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

INCHI for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

Structure for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

3D Structure for HMDB0060155 (10,11-Dihydro-12R-hydroxy-leukotriene C4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra