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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-19 05:06:42 UTC

Update Date

2022-11-30 20:10:07 UTC

HMDB ID

HMDB0296925

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(2:0/0:0/LTE4)

Description

DG(2:0/0:0/LTE4) 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. Based on a literature review very few articles have been published on DG(2:0/0:0/LTE4).

Structure

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


  Mrv1652309192107072D          

 38 37  0  0  1  0            999 V2000
    3.7125   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -7.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -7.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -6.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -8.4695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8267   -8.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -9.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -9.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -8.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -9.6902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2362  -10.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108   -9.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807  -10.3005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029  -10.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1727  -10.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9949  -10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4647  -11.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870  -11.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7568  -12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5790  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9314  -11.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7536  -11.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6361   -9.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9885   -9.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187   -8.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710   -7.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4012   -6.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552   -9.4867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5854   -8.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775   -9.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2298   -8.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0520   -8.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4044   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9346   -7.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266   -7.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522   -9.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  6 38  1  6  0  0  0
M  END

HMDB0296925
     RDKit          3D
DG(2:0/0:0/LTE4)
 83 82  0  0  0  0  0  0  0  0999 V2000
    9.0975    3.6382    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    2.7497    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    2.0611    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    3.0735    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    2.2879    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    1.4957    2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    0.2305    2.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -0.8202    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -0.5204    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.7413   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.3229   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -1.5443   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -2.1194   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -2.3215   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -2.8941   -1.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0737   -1.8504   -2.0144 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.2455   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.5085    0.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9334   -1.1033    0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    0.8200    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.5198    1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    1.2338    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    2.3723    2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260    3.5942    1.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3526    3.3845    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    4.0268    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    5.2750   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    6.3919    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    7.6779   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    6.4268    1.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -4.2970   -1.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0307   -5.1377   -1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -4.7710   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -6.1500   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -6.2463   -3.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -7.6426   -4.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -8.5129   -3.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -7.9526   -5.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397    3.3753    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1640    4.7142    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097    3.5271    3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9808    3.2947    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    1.9513    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3841    1.3379    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273    1.4862    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    3.7448    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    3.6690    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627    1.8450    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.0890    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    2.1239    3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.1005    3.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -1.5740    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -1.4489    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -0.1134   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.4764   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.5986    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -1.2504   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -2.3950    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -2.0081   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -2.9433   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    0.1751   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    0.4797   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -1.1034    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027   -1.1684   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   -2.0892    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    2.1966    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    2.5691    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    4.4494    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046    2.4822   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    3.2862   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    4.1407    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    7.3886   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    8.2761   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294    8.2307    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -4.2150   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -4.7925   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -4.7430   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -4.0973   -2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -6.3435   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -6.9405   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -5.5274   -4.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -5.9742   -3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227   -8.4877   -6.1977 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  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 15 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  1
 17 61  1  0
 17 62  1  0
 18 63  1  1
 19 64  1  0
 19 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 25 69  1  0
 26 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  6
 32 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 38 83  1  0
M  END


  Mrv1652309192107072D          

 38 37  0  0  1  0            999 V2000
    3.7125   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -7.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -7.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -6.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -8.4695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8267   -8.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -9.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -9.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -8.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -9.6902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2362  -10.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108   -9.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807  -10.3005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029  -10.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1727  -10.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9949  -10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4647  -11.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870  -11.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7568  -12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5790  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9314  -11.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7536  -11.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6361   -9.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9885   -9.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187   -8.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710   -7.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4012   -6.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552   -9.4867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5854   -8.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775   -9.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2298   -8.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0520   -8.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4044   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9346   -7.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266   -7.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522   -9.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  6 38  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0296925

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H45NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(32)16-15-18-27(33)34)38-21-24(29)28(35)37-20-23(31)19-36-22(2)30/h7-8,10-14,17,23-26,31-32H,3-6,9,15-16,18-21,29H2,1-2H3,(H,33,34)/b8-7-,11-10-,13-12+,17-14+/t23-,24+,25+,26-/m1/s1

> <INCHI_KEY>
PXDKPUSQBNBRJT-IFKJJAFLSA-N

> <FORMULA>
C28H45NO8S

> <MOLECULAR_WEIGHT>
555.73

> <EXACT_MASS>
555.286588587

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.31261764130577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.4274317197583495

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.582335874028796

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.150993251780067

> <JCHEM_PKA_STRONGEST_BASIC>
7.029348038523126

> <JCHEM_POLAR_SURFACE_AREA>
156.38

> <JCHEM_REFRACTIVITY>
153.79510000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0296925
     RDKit          3D
DG(2:0/0:0/LTE4)
 83 82  0  0  0  0  0  0  0  0999 V2000
    9.0975    3.6382    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    2.7497    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    2.0611    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    3.0735    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    2.2879    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    1.4957    2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    0.2305    2.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -0.8202    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -0.5204    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.7413   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.3229   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -1.5443   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -2.1194   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -2.3215   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -2.8941   -1.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0737   -1.8504   -2.0144 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.2455   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.5085    0.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9334   -1.1033    0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    0.8200    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.5198    1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    1.2338    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    2.3723    2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260    3.5942    1.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3526    3.3845    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    4.0268    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    5.2750   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    6.3919    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    7.6779   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    6.4268    1.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -4.2970   -1.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0307   -5.1377   -1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -4.7710   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -6.1500   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -6.2463   -3.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -7.6426   -4.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -8.5129   -3.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -7.9526   -5.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397    3.3753    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1640    4.7142    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097    3.5271    3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9808    3.2947    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    1.9513    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3841    1.3379    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273    1.4862    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    3.7448    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    3.6690    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627    1.8450    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.0890    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    2.1239    3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.1005    3.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -1.5740    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -1.4489    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -0.1134   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.4764   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.5986    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -1.2504   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -2.3950    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -2.0081   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -2.9433   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    0.1751   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    0.4797   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -1.1034    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027   -1.1684   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   -2.0892    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    2.1966    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    2.5691    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    4.4494    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046    2.4822   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    3.2862   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    4.1407    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    7.3886   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    8.2761   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294    8.2307    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -4.2150   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -4.7925   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -4.7430   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -4.0973   -2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -6.3435   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -6.9405   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -5.5274   -4.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -5.9742   -3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227   -8.4877   -6.1977 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  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 15 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  1
 17 61  1  0
 17 62  1  0
 18 63  1  1
 19 64  1  0
 19 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 25 69  1  0
 26 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  6
 32 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 38 83  1  0
M  END

HEADER    PROTEIN                                 19-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-21         0                                  
HETATM    1  O   UNK     0       6.930 -14.670   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.053 -13.405   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.518 -13.531   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.711 -12.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.465 -14.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.342 -15.810   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.877 -15.683   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.754 -16.949   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.288 -16.822   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.946 -15.430   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.165 -18.088   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.508 -19.481   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      15.700 -17.962   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      16.577 -19.228   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      18.112 -19.101   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.989 -20.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.524 -20.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.401 -21.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.936 -21.380   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.813 -22.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.347 -22.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.005 -21.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.540 -21.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.198 -19.607   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.321 -18.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.979 -16.949   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.102 -15.683   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.759 -14.291   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.882 -13.025   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.770 -17.709   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.893 -16.443   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.305 -17.582   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.962 -16.190   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.497 -16.063   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.155 -14.670   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.278 -13.405   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      24.690 -14.544   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.684 -17.202   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   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                                                            
CONECT   30   15   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    6                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0296925
HETATM    1  C1  UNL     1       9.097   3.638   2.610  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.885   2.750   1.432  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.529   2.061   1.420  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.410   3.074   1.401  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.087   2.288   1.408  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.060   1.496   2.619  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.980   0.230   2.824  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.890  -0.820   1.822  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.949  -0.520   0.414  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.974  -0.741  -0.437  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.712  -1.323  -0.027  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.734  -1.544  -0.907  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.449  -2.119  -0.577  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.491  -2.322  -1.483  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.817  -2.894  -1.253  1.00  0.00           C  
HETATM   16  S1  UNL     1      -3.074  -1.850  -2.014  1.00  0.00           S  
HETATM   17  C16 UNL     1      -3.127  -0.245  -1.141  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.618  -0.509   0.271  1.00  0.00           C  
HETATM   19  N1  UNL     1      -4.933  -1.103   0.242  1.00  0.00           N  
HETATM   20  C18 UNL     1      -3.666   0.820   0.995  1.00  0.00           C  
HETATM   21  O1  UNL     1      -2.646   1.520   1.102  1.00  0.00           O  
HETATM   22  O2  UNL     1      -4.841   1.234   1.528  1.00  0.00           O  
HETATM   23  C19 UNL     1      -5.197   2.372   2.202  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.326   3.594   1.389  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.353   3.384   0.414  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.133   4.027   0.624  1.00  0.00           C  
HETATM   27  O4  UNL     1      -4.395   5.275  -0.034  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.647   6.392   0.688  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.928   7.678  -0.057  1.00  0.00           C  
HETATM   30  O5  UNL     1      -4.661   6.427   1.954  1.00  0.00           O  
HETATM   31  C24 UNL     1      -1.947  -4.297  -1.836  1.00  0.00           C  
HETATM   32  O6  UNL     1      -1.031  -5.138  -1.248  1.00  0.00           O  
HETATM   33  C25 UNL     1      -3.362  -4.771  -1.806  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.536  -6.150  -2.365  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.090  -6.246  -3.806  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.306  -7.643  -4.266  1.00  0.00           C  
HETATM   37  O7  UNL     1      -3.783  -8.513  -3.501  1.00  0.00           O  
HETATM   38  O8  UNL     1      -2.960  -7.953  -5.577  1.00  0.00           O  
HETATM   39  H1  UNL     1      10.040   3.375   3.108  1.00  0.00           H  
HETATM   40  H2  UNL     1       9.164   4.714   2.346  1.00  0.00           H  
HETATM   41  H3  UNL     1       8.210   3.527   3.286  1.00  0.00           H  
HETATM   42  H4  UNL     1       8.981   3.295   0.458  1.00  0.00           H  
HETATM   43  H5  UNL     1       9.652   1.951   1.427  1.00  0.00           H  
HETATM   44  H6  UNL     1       7.384   1.338   2.217  1.00  0.00           H  
HETATM   45  H7  UNL     1       7.527   1.486   0.446  1.00  0.00           H  
HETATM   46  H8  UNL     1       6.452   3.745   2.285  1.00  0.00           H  
HETATM   47  H9  UNL     1       6.395   3.669   0.465  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.963   1.845   0.443  1.00  0.00           H  
HETATM   49  H11 UNL     1       4.260   3.089   1.555  1.00  0.00           H  
HETATM   50  H12 UNL     1       5.124   2.124   3.566  1.00  0.00           H  
HETATM   51  H13 UNL     1       4.979  -0.100   3.920  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.748  -1.574   2.095  1.00  0.00           H  
HETATM   53  H15 UNL     1       4.006  -1.449   2.097  1.00  0.00           H  
HETATM   54  H16 UNL     1       5.879  -0.113  -0.035  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.108  -0.476  -1.515  1.00  0.00           H  
HETATM   56  H18 UNL     1       2.492  -1.599   0.979  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.976  -1.250  -1.942  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.240  -2.395   0.435  1.00  0.00           H  
HETATM   59  H21 UNL     1      -0.189  -2.008  -2.503  1.00  0.00           H  
HETATM   60  H22 UNL     1      -1.956  -2.943  -0.133  1.00  0.00           H  
HETATM   61  H23 UNL     1      -2.102   0.175  -1.128  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.770   0.480  -1.679  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.860  -1.103   0.778  1.00  0.00           H  
HETATM   64  H26 UNL     1      -5.303  -1.168  -0.753  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.929  -2.089   0.584  1.00  0.00           H  
HETATM   66  H28 UNL     1      -6.174   2.197   2.772  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.451   2.569   3.061  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.693   4.449   2.038  1.00  0.00           H  
HETATM   69  H31 UNL     1      -6.205   2.482  -0.001  1.00  0.00           H  
HETATM   70  H32 UNL     1      -3.902   3.286  -0.211  1.00  0.00           H  
HETATM   71  H33 UNL     1      -3.251   4.141   1.254  1.00  0.00           H  
HETATM   72  H34 UNL     1      -5.399   7.389  -1.007  1.00  0.00           H  
HETATM   73  H35 UNL     1      -4.020   8.276  -0.183  1.00  0.00           H  
HETATM   74  H36 UNL     1      -5.729   8.231   0.513  1.00  0.00           H  
HETATM   75  H37 UNL     1      -1.653  -4.215  -2.915  1.00  0.00           H  
HETATM   76  H38 UNL     1      -0.119  -4.792  -1.262  1.00  0.00           H  
HETATM   77  H39 UNL     1      -3.841  -4.743  -0.811  1.00  0.00           H  
HETATM   78  H40 UNL     1      -3.997  -4.097  -2.454  1.00  0.00           H  
HETATM   79  H41 UNL     1      -4.649  -6.344  -2.378  1.00  0.00           H  
HETATM   80  H42 UNL     1      -3.109  -6.940  -1.738  1.00  0.00           H  
HETATM   81  H43 UNL     1      -3.629  -5.527  -4.450  1.00  0.00           H  
HETATM   82  H44 UNL     1      -2.012  -5.974  -3.853  1.00  0.00           H  
HETATM   83  H45 UNL     1      -3.523  -8.488  -6.198  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7    7   50
CONECT    7    8   51
CONECT    8    9   52   53
CONECT    9   10   10   54
CONECT   10   11   55
CONECT   11   12   12   56
CONECT   12   13   57
CONECT   13   14   14   58
CONECT   14   15   59
CONECT   15   16   31   60
CONECT   16   17
CONECT   17   18   61   62
CONECT   18   19   20   63
CONECT   19   64   65
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   66   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   70   71
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   72   73   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   77   78
CONECT   34   35   79   80
CONECT   35   36   81   82
CONECT   36   37   37   38
CONECT   38   83
END

HMDB0296925
     RDKit          3D
DG(2:0/0:0/LTE4)
 83 82  0  0  0  0  0  0  0  0999 V2000
    9.0975    3.6382    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    2.7497    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    2.0611    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    3.0735    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    2.2879    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    1.4957    2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    0.2305    2.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -0.8202    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -0.5204    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.7413   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.3229   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -1.5443   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -2.1194   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -2.3215   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -2.8941   -1.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0737   -1.8504   -2.0144 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.2455   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.5085    0.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9334   -1.1033    0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    0.8200    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.5198    1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    1.2338    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    2.3723    2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260    3.5942    1.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3526    3.3845    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    4.0268    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    5.2750   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    6.3919    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    7.6779   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    6.4268    1.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -4.2970   -1.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0307   -5.1377   -1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -4.7710   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -6.1500   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -6.2463   -3.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -7.6426   -4.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -8.5129   -3.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -7.9526   -5.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397    3.3753    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1640    4.7142    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097    3.5271    3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9808    3.2947    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    1.9513    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3841    1.3379    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273    1.4862    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    3.7448    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    3.6690    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627    1.8450    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.0890    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    2.1239    3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.1005    3.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -1.5740    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -1.4489    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -0.1134   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.4764   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.5986    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -1.2504   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -2.3950    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -2.0081   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -2.9433   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    0.1751   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    0.4797   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -1.1034    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027   -1.1684   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   -2.0892    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    2.1966    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    2.5691    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    4.4494    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046    2.4822   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    3.2862   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    4.1407    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    7.3886   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    8.2761   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294    8.2307    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -4.2150   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -4.7925   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -4.7430   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -4.0973   -2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -6.3435   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -6.9405   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -5.5274   -4.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -5.9742   -3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227   -8.4877   -6.1977 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  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 15 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  1
 17 61  1  0
 17 62  1  0
 18 63  1  1
 19 64  1  0
 19 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 25 69  1  0
 26 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  6
 32 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 38 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	HMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	HMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid	HMDB

Chemical Formula

C₂₈H₄₅NO₈S

Average Molecular Weight

555.73

Monoisotopic Molecular Weight

555.286588587

IUPAC Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-3-[(2R)-3-(acetyloxy)-2-hydroxypropoxy]-2-amino-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H45NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(32)16-15-18-27(33)34)38-21-24(29)28(35)37-20-23(31)19-36-22(2)30/h7-8,10-14,17,23-26,31-32H,3-6,9,15-16,18-21,29H2,1-2H3,(H,33,34)/b8-7-,11-10-,13-12+,17-14+/t23-,24+,25+,26-/m1/s1

InChI Key

PXDKPUSQBNBRJT-IFKJJAFLSA-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-amino acid ester
Cysteine or derivatives
Diradylglycerol
Diacylglycerol
Alpha-amino acid or derivatives
1,3-acyl-sn-glycerol
Tricarboxylic acid or derivatives
Glycerolipid
Thia fatty acid
Hydroxy fatty acid
Amino acid
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0296925)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.21	ALOGPS
logP	1.43	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	156.38 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	153.8 m³·mol⁻¹	ChemAxon
Polarizability	62.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	240.797	32859911
AllCCS	[M+H-H2O]+	239.465	32859911
AllCCS	[M+Na]+	242.345	32859911
AllCCS	[M+NH4]+	242.003	32859911
AllCCS	[M-H]-	231.081	32859911
AllCCS	[M+Na-2H]-	235.276	32859911
AllCCS	[M+HCOO]-	240.016	32859911
DeepCCS	[M+H]+	233.805	30932474
DeepCCS	[M-H]-	231.912	30932474
DeepCCS	[M-2H]-	265.154	30932474
DeepCCS	[M+Na]+	239.412	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.26 minutes	32390414
Predicted by Siyang on May 30, 2022	17.8228 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3087.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	184.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	735.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	540.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	397.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1553.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	676.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1802.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	503.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	477.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	293.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	122.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DG(2:0/0:0/LTE4),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)OC[C@@H](COC(C)=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4362.8	Semi standard non polar	33892256
DG(2:0/0:0/LTE4),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)OC[C@@H](COC(C)=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3919.7	Standard non polar	33892256
DG(2:0/0:0/LTE4),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)OC[C@@H](COC(C)=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4978.4	Standard polar	33892256
DG(2:0/0:0/LTE4),4TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4492.2	Semi standard non polar	33892256
DG(2:0/0:0/LTE4),4TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4017.0	Standard non polar	33892256
DG(2:0/0:0/LTE4),4TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	5123.5	Standard polar	33892256
DG(2:0/0:0/LTE4),4TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4422.8	Semi standard non polar	33892256
DG(2:0/0:0/LTE4),4TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4070.1	Standard non polar	33892256
DG(2:0/0:0/LTE4),4TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	5179.9	Standard polar	33892256
DG(2:0/0:0/LTE4),4TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@H](O)COC(C)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4417.1	Semi standard non polar	33892256
DG(2:0/0:0/LTE4),4TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@H](O)COC(C)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4028.1	Standard non polar	33892256
DG(2:0/0:0/LTE4),4TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)OC[C@H](O)COC(C)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5089.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/0:0/LTE4) 10V, Positive-QTOF	splash10-000i-3905460000-35ad3e90fd2d7bc104de	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/0:0/LTE4) 20V, Positive-QTOF	splash10-00ku-2901000000-ba1c68a85dfe3a1af84c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/0:0/LTE4) 40V, Positive-QTOF	splash10-0apl-2900000000-40cae97338ae237c5b5b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/0:0/LTE4) 10V, Negative-QTOF	splash10-0ikc-4200390000-df2ed21b4a9d0b629784	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/0:0/LTE4) 20V, Negative-QTOF	splash10-0pb9-9206310000-ecbde05597d6823adfda	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/0:0/LTE4) 40V, Negative-QTOF	splash10-0a4i-9412000000-f664e2af49ba7a430c2e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157005032

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(2:0/0:0/LTE4) (HMDB0296925)

MOL for HMDB0296925 (DG(2:0/0:0/LTE4))

3D MOL for HMDB0296925 (DG(2:0/0:0/LTE4))

3D SDF for HMDB0296925 (DG(2:0/0:0/LTE4))

3D-SDF for HMDB0296925 (DG(2:0/0:0/LTE4))

PDB for HMDB0296925 (DG(2:0/0:0/LTE4))

3D PDB for HMDB0296925 (DG(2:0/0:0/LTE4))

SMILES for HMDB0296925 (DG(2:0/0:0/LTE4))

INCHI for HMDB0296925 (DG(2:0/0:0/LTE4))

Structure for HMDB0296925 (DG(2:0/0:0/LTE4))

3D Structure for HMDB0296925 (DG(2:0/0:0/LTE4))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

Enzymes

Transporters