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Showing metabocard for 20-Oxo-leukotriene E4 (HMDB0012642)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:04:32 UTC
Update Date2022-03-07 02:51:27 UTC
HMDB IDHMDB0012642
Secondary Accession Numbers
  • HMDB12642
Metabolite Identification
Common Name20-Oxo-leukotriene E4
Description20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939 , 12432945 , 6311078 ). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.
Structure
Data?1582753071
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012642 (20-Oxo-leukotriene E4)


  Mrv0541 02251208092D          

 31 30  0  0  1  0            999 V2000
    8.6523  -14.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523  -13.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3667  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812  -13.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7957  -12.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5102  -13.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9391  -13.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681  -13.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826  -12.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7970  -11.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7970  -10.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826  -10.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826   -9.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681   -9.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681   -8.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536   -7.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536   -7.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7957  -12.0958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0812  -11.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102  -11.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102  -10.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246  -10.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246   -9.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102   -9.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9391   -9.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377  -12.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233  -13.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
Download

3D MOL for HMDB0012642 (20-Oxo-leukotriene E4)

HMDB0012642
     RDKit          3D
20-Oxo-leukotriene E4
 66 65  0  0  0  0  0  0  0  0999 V2000
   -1.3830    0.2512   -2.3135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221   -0.6720   -3.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2365   -2.0185   -2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -1.9845   -1.1292 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -1.1183    0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2967   -1.8289    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -1.1798    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.9050    1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -1.2712    1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -2.0145    2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913   -1.5184    2.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.1352    2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    0.9659    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.8498    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    1.8868    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.7629   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    1.8000   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    1.6819   -3.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    2.7775   -3.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    3.6674   -2.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.9211    1.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7846   -0.2409    2.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -0.1864    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -0.0509    2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    0.6722    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659   -0.0431    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158    0.0954   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6932   -0.8676    1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -0.8655   -4.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.2870   -4.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -1.7296   -5.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.2382   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.2408   -2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -0.2459   -3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -2.7807   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.3577   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -0.1264   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -2.9074    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.1118    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -2.9784    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -0.2083    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -3.1214    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -2.2637    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    0.0591    3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   -0.0352    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    1.1309    3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    2.6414    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    2.9109    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    1.1324    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    2.5665   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.8078   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    0.9244   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    2.7470   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    0.7027   -3.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    1.7581   -3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    2.7325   -4.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -1.9083    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.8388    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -0.7583    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    0.7954    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8317   -1.0733    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    0.4613    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4344    0.6757    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053    1.7318    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9099   -1.0284    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.4540   -6.2246 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  3 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  1
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 28 65  1  0
 31 66  1  0
M  END
Download

3D SDF for HMDB0012642 (20-Oxo-leukotriene E4)


  Mrv0541 02251208092D          

 31 30  0  0  1  0            999 V2000
    8.6523  -14.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523  -13.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3667  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812  -13.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7957  -12.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5102  -13.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9391  -13.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681  -13.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826  -12.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7970  -11.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7970  -10.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826  -10.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826   -9.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681   -9.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681   -8.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536   -7.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536   -7.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7957  -12.0958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0812  -11.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102  -11.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102  -10.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246  -10.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246   -9.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102   -9.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9391   -9.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377  -12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377  -12.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233  -13.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012642

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20+,21-/m1/s1

> <INCHI_KEY>
DXFWBOQUFGDWDP-HEZGWBLQSA-N

> <FORMULA>
C23H35NO6S

> <MOLECULAR_WEIGHT>
453.592

> <EXACT_MASS>
453.218508547

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.80220248489687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.5422213354620429

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.456034189181412

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3851298537664922

> <JCHEM_PKA_STRONGEST_BASIC>
9.130042752836843

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
128.35969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012642 (20-Oxo-leukotriene E4)

HMDB0012642
     RDKit          3D
20-Oxo-leukotriene E4
 66 65  0  0  0  0  0  0  0  0999 V2000
   -1.3830    0.2512   -2.3135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221   -0.6720   -3.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2365   -2.0185   -2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -1.9845   -1.1292 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -1.1183    0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2967   -1.8289    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -1.1798    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.9050    1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -1.2712    1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -2.0145    2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913   -1.5184    2.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.1352    2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    0.9659    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.8498    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    1.8868    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.7629   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    1.8000   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    1.6819   -3.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    2.7775   -3.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    3.6674   -2.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.9211    1.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7846   -0.2409    2.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -0.1864    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -0.0509    2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    0.6722    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659   -0.0431    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158    0.0954   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6932   -0.8676    1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -0.8655   -4.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.2870   -4.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -1.7296   -5.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.2382   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.2408   -2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -0.2459   -3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -2.7807   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.3577   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -0.1264   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -2.9074    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.1118    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -2.9784    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -0.2083    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -3.1214    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -2.2637    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    0.0591    3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   -0.0352    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    1.1309    3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    2.6414    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    2.9109    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    1.1324    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    2.5665   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.8078   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    0.9244   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    2.7470   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    0.7027   -3.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    1.7581   -3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    2.7325   -4.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -1.9083    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.8388    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -0.7583    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    0.7954    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8317   -1.0733    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    0.4613    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4344    0.6757    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053    1.7318    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9099   -1.0284    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.4540   -6.2246 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  3 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  1
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 28 65  1  0
 31 66  1  0
M  END
Download

PDB for HMDB0012642 (20-Oxo-leukotriene E4)

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  N   UNK     0      16.151 -26.429   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      16.151 -24.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.485 -24.119   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      18.818 -24.889   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      20.152 -24.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.486 -24.889   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.819 -24.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.153 -24.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.487 -24.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.820 -24.889   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.154 -24.119   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.154 -22.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.488 -21.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.488 -20.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.154 -19.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.154 -17.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.820 -17.189   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.820 -15.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.487 -14.879   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      25.487 -13.339   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.152 -22.579   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.818 -21.809   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.486 -21.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.486 -20.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.819 -19.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.819 -17.959   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.486 -17.189   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.153 -17.189   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.817 -24.119   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.817 -22.579   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.483 -24.889   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    2   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END
Download

3D PDB for HMDB0012642 (20-Oxo-leukotriene E4)

COMPND    HMDB0012642
HETATM    1  N1  UNL     1      -1.383   0.251  -2.313  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.022  -0.672  -3.227  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.237  -2.018  -2.605  1.00  0.00           C  
HETATM    4  S1  UNL     1      -3.282  -1.985  -1.129  1.00  0.00           S  
HETATM    5  C3  UNL     1      -2.512  -1.118   0.233  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.297  -1.829   0.744  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.220  -1.180   1.112  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.940  -1.905   1.604  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.051  -1.271   1.987  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.169  -2.015   2.464  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.291  -1.518   2.873  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.667  -0.135   2.948  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.808   0.966   2.636  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.989   1.850   1.671  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.105   1.887   0.719  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.539   1.763  -0.695  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.672   1.800  -1.668  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.264   1.682  -3.102  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.378   2.777  -3.543  1.00  0.00           C  
HETATM   20  O1  UNL     1       4.066   3.667  -2.807  1.00  0.00           O  
HETATM   21  C18 UNL     1      -3.458  -0.921   1.400  1.00  0.00           C  
HETATM   22  O2  UNL     1      -2.785  -0.241   2.411  1.00  0.00           O  
HETATM   23  C19 UNL     1      -4.712  -0.186   0.990  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.572  -0.051   2.222  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.867   0.672   1.964  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.666  -0.043   0.955  1.00  0.00           C  
HETATM   27  O3  UNL     1      -7.416   0.095  -0.252  1.00  0.00           O  
HETATM   28  O4  UNL     1      -8.693  -0.868   1.354  1.00  0.00           O  
HETATM   29  C23 UNL     1      -1.097  -0.865  -4.381  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.010  -0.287  -4.476  1.00  0.00           O  
HETATM   31  O6  UNL     1      -1.496  -1.730  -5.388  1.00  0.00           O  
HETATM   32  H1  UNL     1      -1.721   1.238  -2.511  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.346   0.241  -2.455  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.992  -0.246  -3.597  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.570  -2.781  -3.334  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.218  -2.358  -2.250  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.164  -0.126  -0.114  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.260  -2.907   0.830  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.173  -0.112   1.059  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.941  -2.978   1.676  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.993  -0.208   1.869  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.056  -3.121   2.482  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.090  -2.264   3.221  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.195   0.059   3.978  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.599  -0.035   2.284  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.921   1.131   3.299  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.223   2.641   1.569  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.591   2.911   0.799  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.884   1.132   0.828  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.801   2.566  -0.816  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.985   0.808  -0.791  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.332   0.924  -1.445  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.236   2.747  -1.467  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.769   0.703  -3.311  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.199   1.758  -3.726  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.023   2.733  -4.577  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.769  -1.908   1.801  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.210  -0.839   2.950  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.303  -0.758   0.247  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.500   0.795   0.526  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.832  -1.073   2.561  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.987   0.461   3.017  1.00  0.00           H  
HETATM   63  H32 UNL     1      -7.434   0.676   2.916  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.705   1.732   1.669  1.00  0.00           H  
HETATM   65  H34 UNL     1      -8.910  -1.028   2.340  1.00  0.00           H  
HETATM   66  H35 UNL     1      -1.980  -1.454  -6.225  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3   29   34
CONECT    3    4   35   36
CONECT    4    5
CONECT    5    6   21   37
CONECT    6    7    7   38
CONECT    7    8   39
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12   43
CONECT   12   13   44   45
CONECT   13   14   14   46
CONECT   14   15   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   20   56
CONECT   21   22   23   57
CONECT   22   58
CONECT   23   24   59   60
CONECT   24   25   61   62
CONECT   25   26   63   64
CONECT   26   27   27   28
CONECT   28   65
CONECT   29   30   30   31
CONECT   31   66
END
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SMILES for HMDB0012642 (20-Oxo-leukotriene E4)

N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC=O)[C@@H](O)CCCC(O)=O)C(O)=O
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INCHI for HMDB0012642 (20-Oxo-leukotriene E4)

InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20+,21-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
20-oxo-LTE(,4)HMDB
6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E,9E,11Z,14Z)-eicosatetraenoateHMDB
6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E,9E,11Z,14Z)-eicosatetraenoic acidHMDB
Chemical FormulaC23H35NO6S
Average Molecular Weight453.592
Monoisotopic Molecular Weight453.218508547
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC=O)[C@@H](O)CCCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20+,21-/m1/s1
InChI KeyDXFWBOQUFGDWDP-HEZGWBLQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentLeukotrienes
Alternative Parents
Substituents
  • Leukotriene
  • Hydroxyeicosatetraenoic acid
  • Long-chain fatty acid
  • Cysteine or derivatives
  • S-alkyl-l-cysteine
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • D-alpha-amino acid
  • Thia fatty acid
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Alpha-hydrogen aldehyde
  • Amino acid
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aldehyde
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0048 g/LALOGPS
logP0.66ALOGPS
logP0.54ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)2.39ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area137.92 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity128.36 m³·mol⁻¹ChemAxon
Polarizability50.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+216.05631661259
DarkChem[M-H]-208.64131661259
DeepCCS[M+H]+208.2830932474
DeepCCS[M-H]-205.92230932474
DeepCCS[M-2H]-239.12430932474
DeepCCS[M+Na]+214.37330932474
AllCCS[M+H]+215.632859911
AllCCS[M+H-H2O]+213.632859911
AllCCS[M+NH4]+217.332859911
AllCCS[M+Na]+217.932859911
AllCCS[M-H]-212.432859911
AllCCS[M+Na-2H]-215.132859911
AllCCS[M+HCOO]-218.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
20-Oxo-leukotriene E4N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC=O)[C@@H](O)CCCC(O)=O)C(O)=O6076.8Standard polar33892256
20-Oxo-leukotriene E4N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC=O)[C@@H](O)CCCC(O)=O)C(O)=O3285.3Standard non polar33892256
20-Oxo-leukotriene E4N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC=O)[C@@H](O)CCCC(O)=O)C(O)=O3937.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
20-Oxo-leukotriene E4,1TMS,isomer #1C[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O3990.0Semi standard non polar33892256
20-Oxo-leukotriene E4,1TMS,isomer #2C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O3956.4Semi standard non polar33892256
20-Oxo-leukotriene E4,1TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O3902.4Semi standard non polar33892256
20-Oxo-leukotriene E4,1TMS,isomer #4C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O4108.5Semi standard non polar33892256
20-Oxo-leukotriene E4,1TMS,isomer #5C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O)C(=O)O4042.6Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #1C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O3967.0Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #10C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O4157.4Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #11C[Si](C)(C)N([C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O)C(=O)O)[Si](C)(C)C4161.9Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O)O[Si](C)(C)C3917.1Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #3C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C4101.8Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #4C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O4052.0Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #5C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O[Si](C)(C)C3888.8Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #6C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C4060.7Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #7C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O4018.0Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #8C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O4015.8Semi standard non polar33892256
20-Oxo-leukotriene E4,2TMS,isomer #9C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C3981.4Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #1C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O[Si](C)(C)C3905.4Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #10C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O4096.2Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #11C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4109.2Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #12C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C4057.7Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #13C[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C4101.7Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #14C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O4260.6Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #2C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4039.2Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #3C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4019.8Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #4C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C4000.1Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #5C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3987.0Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #6C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O4154.0Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #7C[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4165.5Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #8C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C3955.5Semi standard non polar33892256
20-Oxo-leukotriene E4,3TMS,isomer #9C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3938.6Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #1C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C3926.3Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #1C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C3531.4Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #1C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4709.5Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #10C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C4144.1Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #10C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C3838.7Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #10C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C4726.3Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #11C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O4151.5Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #11C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O3827.1Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #11C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O4702.5Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #2C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3927.0Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #2C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3596.0Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #2C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4245.0Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #3C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4052.7Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #3C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3694.4Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #3C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4580.6Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #4C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4102.4Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #4C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3705.8Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #4C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4430.0Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #5C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4022.8Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #5C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3683.9Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #5C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4548.3Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4099.8Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3690.3Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4412.7Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #7C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C4216.3Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #7C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C3803.5Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #7C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C4699.4Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #8C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3968.7Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #8C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3709.0Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #8C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4575.4Standard polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #9C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4033.6Semi standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #9C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3715.5Standard non polar33892256
20-Oxo-leukotriene E4,4TMS,isomer #9C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4468.9Standard polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #1C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3932.9Semi standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #1C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3672.6Standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #1C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4227.8Standard polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #2C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4001.5Semi standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #2C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3684.8Standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #2C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4054.7Standard polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #3C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4093.7Semi standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #3C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C3783.5Standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #3C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4389.7Standard polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #4C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C4102.3Semi standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #4C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C3767.4Standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #4C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C4376.1Standard polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #5C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C4034.9Semi standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #5C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C3805.8Standard non polar33892256
20-Oxo-leukotriene E4,5TMS,isomer #5C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C4425.7Standard polar33892256
20-Oxo-leukotriene E4,6TMS,isomer #1C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C3997.3Semi standard non polar33892256
20-Oxo-leukotriene E4,6TMS,isomer #1C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C3766.9Standard non polar33892256
20-Oxo-leukotriene E4,6TMS,isomer #1C[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C4071.2Standard polar33892256
20-Oxo-leukotriene E4,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O4234.0Semi standard non polar33892256
20-Oxo-leukotriene E4,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O4211.4Semi standard non polar33892256
20-Oxo-leukotriene E4,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O4146.9Semi standard non polar33892256
20-Oxo-leukotriene E4,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O4353.5Semi standard non polar33892256
20-Oxo-leukotriene E4,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O)C(=O)O4256.6Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O4483.7Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O4595.5Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N([C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C4586.2Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C4434.9Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C4596.3Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4512.8Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C4389.2Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C4549.9Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4472.9Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O4497.9Semi standard non polar33892256
20-Oxo-leukotriene E4,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4433.7Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C4679.1Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4757.1Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4791.7Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4726.1Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4779.7Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O4898.9Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4794.1Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O4716.5Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C4754.3Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4691.1Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCC=CO[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4814.4Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4832.0Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC=CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C4701.9Semi standard non polar33892256
20-Oxo-leukotriene E4,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4622.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 20-Oxo-leukotriene E4 GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-3319400000-22d875a8c2e2b45234642017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 20-Oxo-leukotriene E4 GC-MS (3 TMS) - 70eV, Positivesplash10-0zg0-3900567000-8a7a5009f53ae74ada152017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 20-Oxo-leukotriene E4 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 10V, Positive-QTOFsplash10-00kr-1003900000-454177bfed1a25229f052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 20V, Positive-QTOFsplash10-0udj-2279600000-aae301b9fc14654552952017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 40V, Positive-QTOFsplash10-006y-6129000000-70ed5ce6911a5a6f51162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 10V, Negative-QTOFsplash10-0ue9-0204900000-d4a73499c956ac02201d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 20V, Negative-QTOFsplash10-00kb-2329100000-03b6184595c750ae084c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 40V, Negative-QTOFsplash10-000i-9301000000-4366e62df47c8311b8d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 10V, Positive-QTOFsplash10-0udr-0029500000-017bb801566a8ede0fdd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 20V, Positive-QTOFsplash10-00kk-0039000000-60434f0f1e8282a6ad0c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 40V, Positive-QTOFsplash10-06gi-6921000000-3194ac78576a211be4ee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 10V, Negative-QTOFsplash10-0gis-2409400000-d32b52e542b184886c9b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 20V, Negative-QTOFsplash10-0002-0229000000-d96a62d5b44d52fd686b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Oxo-leukotriene E4 40V, Negative-QTOFsplash10-0002-5795000000-df4a823c62d42b2bee6d2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029164
KNApSAcK IDNot Available
Chemspider ID30776651
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481512
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Mizutani N: [Studies on the experimental allergic rhinitis induced by Japanese cedar pollen--role of cysteinyl leukotrienes in nasal allergic symptoms]. Yakugaku Zasshi. 2003 Jan;123(1):1-8. [PubMed:12607939 ]
  2. Evans JF: Cysteinyl leukotriene receptors. Prostaglandins Other Lipid Mediat. 2002 Aug;68-69:587-97. [PubMed:12432945 ]
  3. Hammarstrom S: Leukotrienes. Annu Rev Biochem. 1983;52:355-77. [PubMed:6311078 ]
  4. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]
  8. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.