Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:31 UTC

Update Date

2021-09-14 14:59:14 UTC

HMDB ID

HMDB0003080

Secondary Accession Numbers

HMDB0005074
HMDB0062494
HMDB03080
HMDB05074
HMDB62494

Metabolite Identification

Common Name

Leukotriene D4

Description

Leukotriene D4 (LTD4) 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. LTD4 is a pro-inflammatory mediator known to mediate its effects through specific cell-surface receptors belonging to the G-protein-coupled receptor family, namely the high-affinity CysLT1 (cysteinyl leukotriene 1) receptor. LTD4 is present at high levels in many inflammatory conditions, and areas of chronic inflammation have an increased risk for subsequent cancer development. LTD4 is associated with the pathogenesis of several inflammatory disorders, such as asthma and inflammatory bowel disease. Exposure to LTD4 increases survival and proliferation in intestinal epithelial cells. CysLT1 regulator is up-regulated in colon cancer tissue and LTD4 signalling facilitates the survival of cancer cells. LTD4 could reduce apoptosis in non-transformed epithelial cells. LTD4 causes up-regulation of beta-catenin through the CysLT1 receptor, PI3K (phosphoinositide 3-kinase), and GSK-3β (glycogen synthase kinase 3β). LTD4 induces beta-catenin translocation to the nucleus and activation of TCF/LEF family of transcription factors. LTD4 causes accumulation of free beta-catenin in non-transformed intestinal epithelial cells through the CysLT1 receptor, and this accumulation is dependent upon the activation of PI3K as well as GSK-3β inactivation (PMID: 16042577 , 12607939 ). 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 and are 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 signaling pathways.

Structure

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


  Mrv1652303121822302D          

 34 33  0  0  0  0            999 V2000
10028.176810032.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10028.176810031.3369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10027.467510030.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.467510030.0870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10028.184910029.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.900410030.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10029.615610029.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.330910030.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.046310029.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10030.330910030.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10028.184910028.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.754210029.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10027.461510032.5751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.746010032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.030710032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.315410032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.600110032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.882510032.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10024.600110033.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10027.461510033.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10028.892110032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.607410032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.322710032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.038210032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.753610032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10032.579010032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10033.295210032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10034.009210032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10034.836710032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10035.550910032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.267010032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.983110032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10037.697110032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10038.415310032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  6  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
 17 19  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0003080
     RDKit          3D
Leukotriene D4
 74 73  0  0  0  0  0  0  0  0999 V2000
    6.4867    4.1272    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    2.8363   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517    1.8167    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    0.4971    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    0.0023   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -1.2702   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -2.3410   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -2.5823    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -1.5877    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864   -1.0633    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.4896    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -0.8928    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.3119    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.7369    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.0784    0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9640    0.1202   -0.9952 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    1.7753   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477    1.8576    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5669    1.5639   -0.3467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    3.2066    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    3.6010    1.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    4.0676    0.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    5.3848    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9537    6.0770    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188    5.4948    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2821    7.3545    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -2.4774   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4622   -3.3846    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -2.7881   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -4.1958   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -4.4944   -2.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -5.9057   -2.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -6.2410   -3.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -6.8477   -2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    4.7136    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    4.7492    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    3.9510    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    3.0293   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    2.5022   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    1.7023    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628    2.2004    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245   -0.1840    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902    0.6307   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    0.7538   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025    0.2657    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -1.3834   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -3.2683   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -2.9353   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -3.5804    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -1.1922    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.2984    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.2247    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.1452    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -2.0603   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510    0.0106    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -0.9192    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    2.5338   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    1.9427    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    1.0716    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.9123   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    1.0981    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3944    3.7364    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    5.9726    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557    5.2558    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    7.6281    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.6172   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -3.2240    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -2.6863   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -2.0962   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -4.9505   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -4.3169   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -4.3104   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -3.8667   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -7.4946   -1.9038 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  2  0
 10 11  1  0
 11 12  2  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
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 26 65  1  0
 27 66  1  6
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 34 74  1  0
M  END


  Mrv1652303121822302D          

 34 33  0  0  0  0            999 V2000
10028.176810032.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10028.176810031.3369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10027.467510030.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.467510030.0870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10028.184910029.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.900410030.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10029.615610029.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.330910030.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.046310029.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10030.330910030.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10028.184910028.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.754210029.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10027.461510032.5751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.746010032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.030710032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.315410032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.600110032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.882510032.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10024.600110033.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10027.461510033.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10028.892110032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.607410032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.322710032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.038210032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.753610032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10032.579010032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10033.295210032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10034.009210032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10034.836710032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10035.550910032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.267010032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.983110032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10037.697110032.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10038.415310032.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  6  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
 17 19  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003080

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

> <INCHI_KEY>
YEESKJGWJFYOOK-IJHYULJSSA-N

> <FORMULA>
C25H40N2O6S

> <MOLECULAR_WEIGHT>
496.66

> <EXACT_MASS>
496.26070819

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.08299633054518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7629385429743649

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.215832547861241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.290179717912459

> <JCHEM_PKA_STRONGEST_BASIC>
8.049653171894935

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
140.42320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene D4

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003080
     RDKit          3D
Leukotriene D4
 74 73  0  0  0  0  0  0  0  0999 V2000
    6.4867    4.1272    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    2.8363   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517    1.8167    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    0.4971    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    0.0023   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -1.2702   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -2.3410   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -2.5823    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -1.5877    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864   -1.0633    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.4896    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -0.8928    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.3119    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.7369    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.0784    0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9640    0.1202   -0.9952 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    1.7753   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477    1.8576    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5669    1.5639   -0.3467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    3.2066    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    3.6010    1.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    4.0676    0.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    5.3848    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9537    6.0770    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188    5.4948    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2821    7.3545    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -2.4774   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4622   -3.3846    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -2.7881   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -4.1958   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -4.4944   -2.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -5.9057   -2.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -6.2410   -3.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -6.8477   -2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    4.7136    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    4.7492    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    3.9510    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    3.0293   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    2.5022   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    1.7023    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628    2.2004    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245   -0.1840    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902    0.6307   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    0.7538   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025    0.2657    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -1.3834   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -3.2683   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -2.9353   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -3.5804    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -1.1922    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.2984    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.2247    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.1452    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -2.0603   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510    0.0106    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -0.9192    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    2.5338   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    1.9427    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    1.0716    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.9123   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    1.0981    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3944    3.7364    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    5.9726    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557    5.2558    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    7.6281    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.6172   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -3.2240    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -2.6863   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -2.0962   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -4.9505   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -4.3169   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -4.3104   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -3.8667   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -7.4946   -1.9038 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  2  0
 10 11  1  0
 11 12  2  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
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 26 65  1  0
 27 66  1  6
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 34 74  1  0
M  END

HEADER    PROTEIN                                 12-MAR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAR-18         0                                  
HETATM    1  C   UNK     0    8719.2638726.707   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0    8719.2638725.162   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0    8717.9398724.371   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8717.9398722.829   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8719.2788722.056   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8720.6148722.829   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8721.9498722.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8723.2848722.829   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8724.6208722.056   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8723.2848724.371   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8719.2788720.515   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    8716.6088722.056   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8717.9288727.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8716.5938726.707   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8715.2578727.474   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8713.9228726.707   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8712.5878727.474   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8711.2478726.707   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8712.5878729.014   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8717.9288729.014   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8720.5998727.474   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8721.9348726.707   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8723.2698727.474   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8724.6058726.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8725.9408727.474   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8727.4818727.474   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8728.8188726.707   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8730.1508727.474   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8731.6958727.474   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8733.0288726.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8734.3658727.474   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8735.7028726.707   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8737.0358727.474   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8738.3758726.707   0.000  0.00  0.00           C+0
CONECT    1    2   13   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    4                                                            
CONECT   13    1   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0003080
HETATM    1  C1  UNL     1       6.487   4.127   0.559  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.687   2.836  -0.224  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.252   1.817   0.715  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.504   0.497   0.026  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.180   0.002  -0.519  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.259  -1.270  -1.214  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.645  -2.341  -0.857  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.764  -2.582   0.261  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.445  -1.588   1.237  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.286  -1.063   1.559  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.086  -1.490   0.877  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.949  -0.893   1.276  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.290  -1.312   0.592  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.406  -0.737   0.972  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.693  -1.078   0.359  1.00  0.00           C  
HETATM   16  S1  UNL     1      -2.964   0.120  -0.995  1.00  0.00           S  
HETATM   17  C16 UNL     1      -3.168   1.775  -0.297  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.448   1.858   0.524  1.00  0.00           C  
HETATM   19  N1  UNL     1      -5.567   1.564  -0.347  1.00  0.00           N  
HETATM   20  C18 UNL     1      -4.558   3.207   1.120  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.668   3.601   1.910  1.00  0.00           O  
HETATM   22  N2  UNL     1      -5.645   4.068   0.822  1.00  0.00           N  
HETATM   23  C19 UNL     1      -5.738   5.385   1.417  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.954   6.077   0.946  1.00  0.00           C  
HETATM   25  O2  UNL     1      -7.719   5.495   0.146  1.00  0.00           O  
HETATM   26  O3  UNL     1      -7.282   7.354   1.360  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.705  -2.477  -0.180  1.00  0.00           C  
HETATM   28  O4  UNL     1      -2.462  -3.385   0.841  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.016  -2.788  -0.887  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.055  -4.196  -1.431  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.967  -4.494  -2.413  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.154  -5.906  -2.860  1.00  0.00           C  
HETATM   33  O5  UNL     1      -4.247  -6.241  -3.384  1.00  0.00           O  
HETATM   34  O6  UNL     1      -2.135  -6.848  -2.698  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.651   4.714   0.099  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.391   4.749   0.420  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.339   3.951   1.638  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.305   3.029  -1.103  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.644   2.502  -0.494  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.493   1.702   1.539  1.00  0.00           H  
HETATM   41  H7  UNL     1       8.163   2.200   1.242  1.00  0.00           H  
HETATM   42  H8  UNL     1       7.924  -0.184   0.790  1.00  0.00           H  
HETATM   43  H9  UNL     1       8.190   0.631  -0.805  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.056   0.754  -1.416  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.302   0.266   0.044  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.886  -1.383  -2.143  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.799  -3.268  -1.500  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.792  -2.935  -0.199  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.081  -3.580   0.770  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.293  -1.192   1.845  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.246  -0.298   2.351  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.082  -2.225   0.108  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.949  -0.145   2.055  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.219  -2.060  -0.177  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.351   0.011   1.766  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.502  -0.919   1.114  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.155   2.534  -1.095  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.307   1.943   0.401  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.386   1.072   1.304  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.311   0.912  -1.114  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.342   1.098   0.187  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.394   3.736   0.155  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.808   5.973   1.189  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.756   5.256   2.539  1.00  0.00           H  
HETATM   65  H31 UNL     1      -7.404   7.628   2.330  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.926  -2.617  -0.955  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.045  -3.224   1.623  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.877  -2.686  -0.187  1.00  0.00           H  
HETATM   69  H35 UNL     1      -4.186  -2.096  -1.734  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.076  -4.951  -0.595  1.00  0.00           H  
HETATM   71  H37 UNL     1      -5.030  -4.317  -1.944  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.950  -4.310  -2.053  1.00  0.00           H  
HETATM   73  H39 UNL     1      -3.119  -3.867  -3.324  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.151  -7.495  -1.904  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7    7   46
CONECT    7    8   47
CONECT    8    9   48   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   12   52
CONECT   12   13   53
CONECT   13   14   14   54
CONECT   14   15   55
CONECT   15   16   27   56
CONECT   16   17
CONECT   17   18   57   58
CONECT   18   19   20   59
CONECT   19   60   61
CONECT   20   21   21   22
CONECT   22   23   62
CONECT   23   24   63   64
CONECT   24   25   25   26
CONECT   26   65
CONECT   27   28   29   66
CONECT   28   67
CONECT   29   30   68   69
CONECT   30   31   70   71
CONECT   31   32   72   73
CONECT   32   33   33   34
CONECT   34   74
END

HMDB0003080
     RDKit          3D
Leukotriene D4
 74 73  0  0  0  0  0  0  0  0999 V2000
    6.4867    4.1272    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    2.8363   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517    1.8167    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    0.4971    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    0.0023   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -1.2702   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -2.3410   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -2.5823    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -1.5877    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864   -1.0633    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.4896    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -0.8928    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.3119    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.7369    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.0784    0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9640    0.1202   -0.9952 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    1.7753   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477    1.8576    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5669    1.5639   -0.3467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    3.2066    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    3.6010    1.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    4.0676    0.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    5.3848    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9537    6.0770    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188    5.4948    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2821    7.3545    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -2.4774   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4622   -3.3846    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -2.7881   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -4.1958   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -4.4944   -2.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -5.9057   -2.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -6.2410   -3.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -6.8477   -2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    4.7136    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    4.7492    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    3.9510    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    3.0293   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    2.5022   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    1.7023    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628    2.2004    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245   -0.1840    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902    0.6307   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    0.7538   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025    0.2657    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -1.3834   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -3.2683   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -2.9353   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -3.5804    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -1.1922    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.2984    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.2247    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.1452    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -2.0603   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510    0.0106    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -0.9192    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    2.5338   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    1.9427    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    1.0716    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.9123   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    1.0981    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3944    3.7364    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    5.9726    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557    5.2558    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    7.6281    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.6172   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -3.2240    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -2.6863   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -2.0962   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -4.9505   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -4.3169   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -4.3104   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -3.8667   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -7.4946   -1.9038 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  2  0
 10 11  1  0
 11 12  2  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
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 26 65  1  0
 27 66  1  6
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 34 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R-(R,s-(e,e,Z,Z)))-N-(S-(1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)glycine	ChEBI
5S-Hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid	ChEBI
LTD4	ChEBI
5S-Hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoate	Generator
Leukotriene D	HMDB
Leukotriene D-4	HMDB
Leukotrienes D	HMDB
Leukotriene D 4	HMDB

Chemical Formula

C₂₅H₄₀N₂O₆S

Average Molecular Weight

496.66

Monoisotopic Molecular Weight

496.26070819

IUPAC Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

leukotriene D4

CAS Registry Number

73836-78-9

SMILES

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

InChI Identifier

InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

InChI Key

YEESKJGWJFYOOK-IJHYULJSSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Leukotrienes

Alternative Parents

Substituents

Leukotriene
Hydroxyeicosatetraenoic acid
Alpha-dipeptide
Alpha peptide
Long-chain fatty acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Primary amine
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic sulfide (CHEBI:28666 )
leukotriene (CHEBI:28666 )
Leukotrienes (C05951 )
Leukotrienes (LMFA03020006 )

Ontology

Not Available

Non-excretory biofluid

Cerebrospinal Fluid (CSF) (PMID: 9820300)
Blood (PMID: 18953024)

Organ

Intestine (HMDB: HMDB0003080)

Cellular substructure

Membrane (HMDB: HMDB0003080)
Cytoplasm (HMDB: HMDB0003080)

Organelle

Endoplasmic reticulum (HMDB: HMDB0003080)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Arachidonic Acid Metabolism (PathBank: SMP0000075)

Disease pathway

Leukotriene C4 Synthesis Deficiency (PathBank: SMP0000353)

Drug action pathway

Piroxicam Action Pathway (PathBank: SMP0000077)
Acetylsalicylic Acid Action Pathway (PathBank: SMP0000083)
Etodolac Action Pathway (PathBank: SMP0000084)
Ketoprofen Action Pathway (PathBank: SMP0000085)
Ibuprofen Action Pathway (PathBank: SMP0000086)
Rofecoxib Action Pathway (PathBank: SMP0000087)
Diclofenac Action Pathway (PathBank: SMP0000093)
Sulindac Action Pathway (PathBank: SMP0000094)
Celecoxib Action Pathway (PathBank: SMP0000096)
Ketorolac Action Pathway (PathBank: SMP0000098)
Suprofen Action Pathway (PathBank: SMP0000101)
Bromfenac Action Pathway (PathBank: SMP0000102)
Indomethacin Action Pathway (PathBank: SMP0000104)
Mefenamic Acid Action Pathway (PathBank: SMP0000109)
Oxaprozin Action Pathway (PathBank: SMP0000113)
Nabumetone Action Pathway (PathBank: SMP0000114)
Naproxen Action Pathway (PathBank: SMP0000120)
Diflunisal Action Pathway (PathBank: SMP0000289)
Meloxicam Action Pathway (PathBank: SMP0000106)
Valdecoxib Action Pathway (PathBank: SMP0000116)
Antipyrine Action Pathway (PathBank: SMP0000692)
Antrafenine Action Pathway (PathBank: SMP0000693)
Carprofen Action Pathway (PathBank: SMP0000694)
Etoricoxib Action Pathway (PathBank: SMP0000695)
Fenoprofen Action Pathway (PathBank: SMP0000696)
Flurbiprofen Action Pathway (PathBank: SMP0000697)
Magnesium Salicylate Action Pathway (PathBank: SMP0000698)
Lumiracoxib Action Pathway (PathBank: SMP0000699)
Lornoxicam Action Pathway (PathBank: SMP0000700)
Phenylbutazone Action Pathway (PathBank: SMP0000701)
Nepafenac Action Pathway (PathBank: SMP0000702)
Trisalicylate-Choline Action Pathway (PathBank: SMP0000703)
Tolmetin Action Pathway (PathBank: SMP0000704)
Tiaprofenic Acid Action Pathway (PathBank: SMP0000705)
Tenoxicam Action Pathway (PathBank: SMP0000706)
Salsalate Action Pathway (PathBank: SMP0000707)
Salicylate-Sodium Action Pathway (PathBank: SMP0000708)
Salicylic Acid Action Pathway (PathBank: SMP0000709)
Acetaminophen Action Pathway (PathBank: SMP0000710)

Protein pathway

Fc Epsilon Receptor I Signaling in Mast Cells (PathBank: SMP0000358)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.76	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	140.42 m³·mol⁻¹	ChemAxon
Polarizability	56.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	227.759	31661259
DarkChem	[M-H]-	221.696	31661259
DeepCCS	[M+H]+	226.716	30932474
DeepCCS	[M-H]-	224.32	30932474
DeepCCS	[M-2H]-	257.204	30932474
DeepCCS	[M+Na]+	232.628	30932474
AllCCS	[M+H]+	228.1	32859911
AllCCS	[M+H-H2O]+	226.3	32859911
AllCCS	[M+NH4]+	229.6	32859911
AllCCS	[M+Na]+	230.1	32859911
AllCCS	[M-H]-	220.8	32859911
AllCCS	[M+Na-2H]-	224.0	32859911
AllCCS	[M+HCOO]-	227.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene D4	CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	6290.6	Standard polar	33892256
Leukotriene D4	CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	3054.2	Standard non polar	33892256
Leukotriene D4	CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	4304.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene D4,1TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4229.2	Semi standard non polar	33892256
Leukotriene D4,1TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4277.9	Semi standard non polar	33892256
Leukotriene D4,1TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4245.9	Semi standard non polar	33892256
Leukotriene D4,1TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	4342.0	Semi standard non polar	33892256
Leukotriene D4,1TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4218.8	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4224.9	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4433.9	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4300.3	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4184.5	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4281.4	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4165.9	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4242.5	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4335.0	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4224.9	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4297.2	Semi standard non polar	33892256
Leukotriene D4,2TMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4178.7	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4186.5	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4406.6	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4279.4	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #12	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4362.7	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #13	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4214.2	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #14	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4386.7	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4268.9	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4153.3	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4213.7	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4094.7	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4347.3	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4213.7	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4283.2	Semi standard non polar	33892256
Leukotriene D4,3TMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4162.1	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4189.9	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3841.7	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4874.2	Standard polar	33892256
Leukotriene D4,4TMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4367.9	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3988.0	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5015.9	Standard polar	33892256
Leukotriene D4,4TMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4299.0	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4023.8	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5050.0	Standard polar	33892256
Leukotriene D4,4TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4073.6	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3744.1	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5192.3	Standard polar	33892256
Leukotriene D4,4TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4306.9	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3947.9	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4985.2	Standard polar	33892256
Leukotriene D4,4TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4184.0	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3901.3	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4921.7	Standard polar	33892256
Leukotriene D4,4TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4249.4	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3978.7	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5028.8	Standard polar	33892256
Leukotriene D4,4TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4116.7	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3927.1	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4955.2	Standard polar	33892256
Leukotriene D4,4TMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4301.6	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4035.9	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	5053.5	Standard polar	33892256
Leukotriene D4,4TMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4331.3	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3931.0	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4980.7	Standard polar	33892256
Leukotriene D4,4TMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4186.0	Semi standard non polar	33892256
Leukotriene D4,4TMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3889.1	Standard non polar	33892256
Leukotriene D4,4TMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4895.9	Standard polar	33892256
Leukotriene D4,5TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4209.1	Semi standard non polar	33892256
Leukotriene D4,5TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3931.9	Standard non polar	33892256
Leukotriene D4,5TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4621.6	Standard polar	33892256
Leukotriene D4,5TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4097.6	Semi standard non polar	33892256
Leukotriene D4,5TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3891.2	Standard non polar	33892256
Leukotriene D4,5TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4582.2	Standard polar	33892256
Leukotriene D4,5TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4285.4	Semi standard non polar	33892256
Leukotriene D4,5TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3989.8	Standard non polar	33892256
Leukotriene D4,5TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4694.8	Standard polar	33892256
Leukotriene D4,5TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4205.3	Semi standard non polar	33892256
Leukotriene D4,5TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4029.2	Standard non polar	33892256
Leukotriene D4,5TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4749.9	Standard polar	33892256
Leukotriene D4,5TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4280.2	Semi standard non polar	33892256
Leukotriene D4,5TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3978.7	Standard non polar	33892256
Leukotriene D4,5TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4681.5	Standard polar	33892256
Leukotriene D4,1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4491.4	Semi standard non polar	33892256
Leukotriene D4,1TBDMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4530.7	Semi standard non polar	33892256
Leukotriene D4,1TBDMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4506.9	Semi standard non polar	33892256
Leukotriene D4,1TBDMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	4545.0	Semi standard non polar	33892256
Leukotriene D4,1TBDMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4477.2	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)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	4744.9	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4870.6	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4738.2	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)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	4689.4	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[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	4738.8	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4670.4	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)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	4762.8	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[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	4786.6	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4727.3	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[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	4748.1	Semi standard non polar	33892256
Leukotriene D4,2TBDMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4681.3	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4914.4	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5104.7	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4940.1	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #12	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5067.8	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #13	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4881.7	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #14	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5040.9	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)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	4935.4	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4906.5	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[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[Si](C)(C)C(C)(C)C	4881.8	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4846.1	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5053.6	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4879.6	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)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	4944.2	Semi standard non polar	33892256
Leukotriene D4,3TBDMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4912.7	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 - Leukotriene D4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-8318900000-91190bec2dc8a7c28c8b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene D4 GC-MS (2 TMS) - 70eV, Positive	splash10-00bl-9222555000-5956dd7aa924eaaf2c69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene D4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 10V, Positive-QTOF	splash10-00ba-5203900000-020fb8d6f8e7819b95db	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 20V, Positive-QTOF	splash10-00di-9202000000-c97059cae6f9b15bcf59	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 40V, Positive-QTOF	splash10-00fr-9001000000-d0b5b22bf211a9204e69	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 10V, Negative-QTOF	splash10-0f92-0304900000-60819ea0217759ba2a49	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 20V, Negative-QTOF	splash10-0fai-2429100000-ca5e17f7b76919b96464	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 40V, Negative-QTOF	splash10-0h93-4901000000-aa2c814d3b9e96a3371b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 10V, Positive-QTOF	splash10-0frj-3809500000-1fad24846026912b2dd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 20V, Positive-QTOF	splash10-00ku-2901000000-a8762a15dda0a1813f32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 40V, Positive-QTOF	splash10-0apl-2900000000-ed212e649a95dd29d6a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 10V, Negative-QTOF	splash10-002b-0900800000-810396517553a9d1b101	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 20V, Negative-QTOF	splash10-054n-4902100000-0be7daf7806419664ffd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D4 40V, Negative-QTOF	splash10-0007-9210000000-ce5f84ca171c71ed671b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)
Endoplasmic reticulum

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)

Tissue Locations

Intestine

Pathways

Name	SMPDB/PathBank	KEGG
Arachidonic Acid Metabolism

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0258 +/- 0.00161 uM	Infant (0-1 year old)	Not Specified	Normal	9820300	details
Blood	Detected and Quantified	0.000042 +/- 0.000004 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00003987 +/- 0.00001591 uM	Infant (0-1 year old)	Not Specified	Normal	9820300	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	<0.00001 uM	Infant (0-1 year old)	Female	Leukotriene C4-Synthesis Deficiency	9820300	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	<0.00001 uM	Infant (0-1 year old)	Female	Leukotriene C4-Synthesis Deficiency	9820300	details

Associated Disorders and Diseases

Disease References

Leukotriene C4-Synthesis Deficiency
Mayatepek E, Flock B: Leukotriene C4-synthesis deficiency: a new inborn error of metabolism linked to a fatal developmental syndrome. Lancet. 1998 Nov 7;352(9139):1514-7. [PubMed:9820300 ]

Associated OMIM IDs

614037 (Leukotriene C4-Synthesis Deficiency)

External Links

DrugBank ID

DB11858

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023105

KNApSAcK ID

Not Available

Chemspider ID

4444401

KEGG Compound ID

C05951

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Leukotriene_D4

METLIN ID

Not Available

PubChem Compound

5280878

PDB ID

Not Available

ChEBI ID

28666

Food Biomarker Ontology

Not Available

VMH ID

LEUKTRD4

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Corey, E. J.; Clark, David A.; Marfat, Anthony; Goto, Giichi. Total synthesis of slow reacting substances (SRS). "Leukotriene C-2" (11-trans-leukotriene C) and leukotriene D. Tetrahedron Letters (1980), 21(33), 3143-6.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Mayatepek E, Flock B: Leukotriene C4-synthesis deficiency: a new inborn error of metabolism linked to a fatal developmental syndrome. Lancet. 1998 Nov 7;352(9139):1514-7. [PubMed:9820300 ]
Beckh K, Dirks A, Koop I, Koop H, Adler G: Impairment of hepatic transport processes in perfused rat liver by the specific CCK receptor antagonist loxiglumide. Res Exp Med (Berl). 1997;197(3):125-35. [PubMed:9406280 ]
Card GL, Li Y, Miller S, Wright BE: Carbonate inhibition of leukotriene D4-dipeptidase in human serum. Prostaglandins Leukot Essent Fatty Acids. 1992 Dec;47(4):301-5. [PubMed:1492107 ]
Card GL, Unnithan T, Rhodes MJ, Wright BE: Leukotriene metabolism and hypersensitivity in man and mouse. Biochem Biophys Res Commun. 1989 Oct 31;164(2):626-30. [PubMed:2573348 ]
Hsieh JY, Lin C, Matuszewski BK: Robotic sample preparation and high-performance liquid chromatographic analysis of verlukast in human plasma. J Chromatogr B Biomed Appl. 1994 Nov 18;661(2):307-12. [PubMed:7894671 ]
Adolfsson JL, Ohd JF, Sjolander A: Leukotriene D4-induced activation and translocation of the G-protein alpha i3-subunit in human epithelial cells. Biochem Biophys Res Commun. 1996 Sep 13;226(2):413-9. [PubMed:8806649 ]
Amin RD, Cheng H, Rogers JD: Determination of MK-0476 in human plasma by liquid chromatography. J Pharm Biomed Anal. 1995 Feb;13(2):155-8. [PubMed:7766722 ]
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 ]
Mezhybovska M, Wikstrom K, Ohd JF, Sjolander A: Pro-inflammatory mediator leukotriene D4 induces transcriptional activity of potentially oncogenic genes. Biochem Soc Trans. 2005 Aug;33(Pt 4):698-700. [PubMed:16042577 ]
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.

Enzymes

Enzyme Details

1. Gamma-glutamyltranspeptidase 1

General function:: Involved in gamma-glutamyltransferase activity
Specific function:: Initiates extracellular glutathione (GSH) breakdown, provides cells with a local cysteine supply and contributes to maintain intracellular GSH level. It is part of the cell antioxidant defense mechanism. Catalyzes the transfer of the glutamyl moiety of glutathione to amino acids and dipeptide acceptors. Alternatively, glutathione can be hydrolyzed to give Cys-Gly and gamma glutamate. Isoform 3 seems to be inactive.
Gene Name:: GGT1
Uniprot ID:: P19440
Molecular weight:: 61409.67

Reactions

Leukotriene C4 + Amino acid → Leukotriene D4 + 5-L-Glutamyl amino acid	details

Enzyme Details

2. Gamma-glutamyltransferase 7

General function:: Involved in gamma-glutamyltransferase activity
Specific function:: Cleaves glutathione conjugates (By similarity).
Gene Name:: GGT7
Uniprot ID:: Q9UJ14
Molecular weight:: 70466.015

Reactions

Leukotriene C4 + Amino acid → Leukotriene D4 + 5-L-Glutamyl amino acid	details

Enzyme Details

3. Cysteinyl leukotriene receptor 1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for cysteinyl leukotrienes mediating bronchoconstriction of individuals with and without asthma. Stimulation by LTD4 results in the contraction and proliferation of smooth muscle, edema, eosinophil migration and damage to the mucus layer in the lung. This response is mediated via a G-protein that activates a phosphatidylinositol-calcium second messenger system. The rank order of affinities for the leukotrienes is LTD4 >> LTE4 = LTC4 >> LTB4
Gene Name:: CYSLTR1
Uniprot ID:: Q9Y271
Molecular weight:: 38540.5

Enzyme Details

4. Gamma-glutamyltransferase 6

General function:: Involved in gamma-glutamyltransferase activity
Specific function:: Cleaves glutathione conjugates (By similarity).
Gene Name:: GGT6
Uniprot ID:: Q6P531
Molecular weight:: 50508.83

Reactions

Leukotriene C4 + Amino acid → Leukotriene D4 + 5-L-Glutamyl amino acid	details

Enzyme Details

5. GGT7 protein

General function:: Involved in gamma-glutamyltransferase activity
Specific function:: Not Available
Gene Name:: GGT7
Uniprot ID:: A0PJJ9
Molecular weight:: 62565.3

Enzyme Details

6. Gamma-glutamyltransferase 5

General function:: Involved in gamma-glutamyltransferase activity
Specific function:: Cleaves the gamma-glutamyl peptide bond of glutathione conjugates, but maybe not glutathione itself. Converts leukotriene C4 (LTC4) to leukotriene D4 (LTD4).
Gene Name:: GGT5
Uniprot ID:: P36269
Molecular weight:: 62331.75

Reactions

Leukotriene C4 + Amino acid → Leukotriene D4 + 5-L-Glutamyl amino acid	details

Showing metabocard for Leukotriene D4 (HMDB0003080)

MOL for HMDB0003080 (Leukotriene D4)

3D MOL for HMDB0003080 (Leukotriene D4)

3D SDF for HMDB0003080 (Leukotriene D4)

3D-SDF for HMDB0003080 (Leukotriene D4)

PDB for HMDB0003080 (Leukotriene D4)

3D PDB for HMDB0003080 (Leukotriene D4)

SMILES for HMDB0003080 (Leukotriene D4)

INCHI for HMDB0003080 (Leukotriene D4)

Structure for HMDB0003080 (Leukotriene D4)

3D Structure for HMDB0003080 (Leukotriene D4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions