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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

2021-09-18 21:34:31 UTC

Update Date

2022-11-30 20:09:38 UTC

HMDB ID

HMDB0295883

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(18:0/LTE4/0:0)

Description

DG(18:0/LTE4/0:0) 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(18:0/LTE4/0:0).

Structure

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


  Mrv1652309182123352D          

 54 53  0  0  1  0            999 V2000
   15.7176  -21.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9380  -21.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7821  -22.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3144  -20.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5349  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317  -20.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080  -20.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1048  -20.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253  -20.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016  -19.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221  -20.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984  -19.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189  -19.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157  -19.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921  -19.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889  -18.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3412  -21.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1208  -21.4511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2767  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0563  -20.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7444  -21.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5240  -21.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6799  -20.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1476  -22.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9917  -23.0713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9272  -21.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5508  -22.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3304  -22.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9540  -22.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7336  -22.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3572  -23.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1368  -22.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7604  -23.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5399  -23.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6959  -22.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4754  -21.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6313  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0077  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1636  -19.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5399  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6959  -18.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0722  -17.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4863  -21.4511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8626  -20.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2658  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4217  -20.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2013  -20.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3572  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7336  -18.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1368  -19.0207    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
  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

HMDB0295883
     RDKit          3D
DG(18:0/LTE4/0:0)
131130  0  0  0  0  0  0  0  0999 V2000
  -14.3675   -0.7664   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9671    0.3077   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0870   -0.1966   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7982   -0.6057   -3.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7974    0.5397   -3.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5442    0.1528   -3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3475    0.1595   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1673    0.5739   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2915    1.7510   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1929    1.6501   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7038    0.4648   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715    0.4579    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -0.7507    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.8086    1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -2.0090    2.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7750   -2.3054    1.6866 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.9944    2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.3121    1.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6656   -0.2690    2.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -1.4005    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -2.3271   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -0.4838   -0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -0.6058   -2.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9220    0.5046   -2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.7286   -2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.4753   -2.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.7544   -2.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    1.2177   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.4831   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    2.5498   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    2.7135   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    2.1538   -2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    0.7109   -2.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.0502   -2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    0.0685   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    1.2779   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9228    1.3725   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.1931   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    0.0010    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8852    1.1868    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570    1.5385    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1980    0.4689    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    0.0603    1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6734   -1.0064    1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9103   -0.5745    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   -1.7325    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430   -2.0216    3.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6726   -0.9836    4.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834   -2.1645    4.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502   -1.1438    4.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8692   -1.5508    5.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9934   -0.6003    5.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0415    0.3761    4.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0635   -0.7514    6.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5710   -0.4900    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8575   -1.7251   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2859   -0.8270   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2710    1.1835   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9634    0.6397   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5112    0.6375   -3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8540   -1.0079   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0565   -0.9860   -4.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3428   -1.3864   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7337    1.1503   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3352    1.2570   -3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5626   -0.1803   -4.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4684   -0.1392   -3.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1517    0.7815   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7597   -0.2650   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5790    2.7280   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5767    2.5519   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1975   -0.4835   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390    1.3878    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336   -1.7039    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    0.1602    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -2.8865    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.8759    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.0421    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -2.2748    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.6313    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.5578    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.5402   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.4008   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    0.4615   -3.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    1.7872   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.3331   -2.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.6451   -4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    3.1681   -2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    3.1417   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    2.2842   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    3.8195   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.6364   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    2.6331   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.4997   -4.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    0.2352   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -1.1652   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624    0.0036   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    0.1040   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -0.8692   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    2.2023   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    1.1124    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574    1.5412   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107    2.2845   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982    0.2541   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   -0.7640   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718   -0.8606    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2729   -0.1996    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.8967    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2609    2.0940    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5862    2.4354    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9851    1.8543   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8561   -0.4552   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0603    0.9399    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9319   -1.3092    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -1.8862    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54131  1  0
M  END


  Mrv1652309182123352D          

 54 53  0  0  1  0            999 V2000
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   14.9380  -21.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5349  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5240  -21.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6799  -20.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1476  -22.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9917  -23.0713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9272  -21.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5508  -22.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3304  -22.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   26.0077  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3572  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 28 30  1  0  0  0  0
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 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0295883

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H77NO8S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-43(50)52-36-38(35-46)53-44(51)39(45)37-54-41(40(47)31-30-33-42(48)49)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,24,26,28,32,38-41,46-47H,3-11,13,15-19,21,23,25,27,29-31,33-37,45H2,1-2H3,(H,48,49)/b14-12-,22-20-,26-24+,32-28+/t38-,39-,40-,41+/m0/s1

> <INCHI_KEY>
MSPWHGNOVMZXOM-AXYXWWQNSA-N

> <FORMULA>
C44H77NO8S

> <MOLECULAR_WEIGHT>
780.16

> <EXACT_MASS>
779.536989617

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
96.90672237691228

> <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)-2-amino-3-{[(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
8.796540150769637

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.265554155268564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1509927498435975

> <JCHEM_PKA_STRONGEST_BASIC>
7.028970803671343

> <JCHEM_POLAR_SURFACE_AREA>
156.38

> <JCHEM_REFRACTIVITY>
227.43700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0295883
     RDKit          3D
DG(18:0/LTE4/0:0)
131130  0  0  0  0  0  0  0  0999 V2000
  -14.3675   -0.7664   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9671    0.3077   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7982   -0.6057   -3.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7974    0.5397   -3.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5442    0.1528   -3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3475    0.1595   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1673    0.5739   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2915    1.7510   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1929    1.6501   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7038    0.4648   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715    0.4579    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -0.7507    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.8086    1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -2.0090    2.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7750   -2.3054    1.6866 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.9944    2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.3121    1.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6656   -0.2690    2.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -1.4005    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -2.3271   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0333   -0.6058   -2.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9220    0.5046   -2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.7286   -2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.4753   -2.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.7544   -2.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    1.2177   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.4831   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    2.5498   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    2.7135   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    2.1538   -2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    0.7109   -2.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.0502   -2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    0.0685   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    1.2779   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9228    1.3725   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1703    0.0010    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8852    1.1868    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570    1.5385    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 18-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-21         0                                  
HETATM    1  O   UNK     0      29.340 -39.538   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      27.884 -40.042   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      27.593 -41.554   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      26.720 -39.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.265 -39.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.101 -38.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.646 -39.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.482 -38.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.026 -38.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.862 -37.522   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.407 -38.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.243 -37.018   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.788 -37.522   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.624 -36.513   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.169 -37.018   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.004 -36.009   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.549 -36.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.385 -35.505   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.930 -36.009   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.766 -35.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.504 -40.546   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.959 -40.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.250 -38.530   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      33.705 -38.026   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      33.123 -41.050   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      34.578 -40.546   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      34.869 -39.034   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      35.742 -41.554   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      35.451 -43.067   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      37.197 -41.050   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      38.362 -42.058   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0      39.817 -41.554   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.981 -42.562   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.436 -42.058   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      43.600 -43.067   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.055 -42.562   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.219 -43.571   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      47.675 -43.067   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      47.966 -41.554   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      49.421 -41.050   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      49.712 -39.538   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.548 -38.530   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.839 -37.018   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      47.675 -36.009   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.966 -34.497   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.801 -33.489   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.108 -40.042   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      38.944 -39.034   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      41.563 -39.538   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      41.854 -38.026   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      43.309 -37.522   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.600 -36.009   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      42.436 -35.001   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      45.055 -35.505   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   32   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0295883
HETATM    1  C1  UNL     1     -14.367  -0.766  -0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.967   0.308  -1.079  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.087  -0.197  -2.476  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.798  -0.606  -3.129  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.797   0.540  -3.218  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.544   0.153  -3.873  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.347   0.160  -3.316  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.167   0.574  -1.909  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.291   1.751  -1.731  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.193   1.650  -1.034  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.704   0.465  -0.388  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.571   0.458   0.324  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.084  -0.751   0.972  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.980  -0.809   1.695  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.464  -2.009   2.355  1.00  0.00           C  
HETATM   16  S1  UNL     1      -2.775  -2.305   1.687  1.00  0.00           S  
HETATM   17  C16 UNL     1      -1.659  -0.994   2.199  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.273  -1.312   1.614  1.00  0.00           C  
HETATM   19  N1  UNL     1       0.666  -0.269   2.004  1.00  0.00           N  
HETATM   20  C18 UNL     1      -0.397  -1.400   0.146  1.00  0.00           C  
HETATM   21  O1  UNL     1      -1.049  -2.327  -0.408  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.181  -0.484  -0.746  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.033  -0.606  -2.132  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.922   0.505  -2.627  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.350   1.729  -2.298  1.00  0.00           O  
HETATM   26  C21 UNL     1       1.263  -0.475  -2.965  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.883   0.754  -2.845  1.00  0.00           O  
HETATM   28  C22 UNL     1       2.513   1.218  -1.709  1.00  0.00           C  
HETATM   29  O5  UNL     1       2.568   0.483  -0.695  1.00  0.00           O  
HETATM   30  C23 UNL     1       3.105   2.550  -1.678  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.591   2.713  -1.674  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.324   2.154  -2.845  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.455   0.711  -2.971  1.00  0.00           C  
HETATM   34  C27 UNL     1       6.487  -0.050  -2.262  1.00  0.00           C  
HETATM   35  C28 UNL     1       6.816   0.069  -0.854  1.00  0.00           C  
HETATM   36  C29 UNL     1       7.570   1.278  -0.394  1.00  0.00           C  
HETATM   37  C30 UNL     1       8.923   1.372  -1.107  1.00  0.00           C  
HETATM   38  C31 UNL     1       9.812   0.193  -0.860  1.00  0.00           C  
HETATM   39  C32 UNL     1      10.170   0.001   0.574  1.00  0.00           C  
HETATM   40  C33 UNL     1      10.885   1.187   1.159  1.00  0.00           C  
HETATM   41  C34 UNL     1      12.157   1.538   0.472  1.00  0.00           C  
HETATM   42  C35 UNL     1      13.198   0.469   0.474  1.00  0.00           C  
HETATM   43  C36 UNL     1      13.629   0.060   1.845  1.00  0.00           C  
HETATM   44  C37 UNL     1      14.673  -1.006   1.768  1.00  0.00           C  
HETATM   45  C38 UNL     1      15.910  -0.574   1.036  1.00  0.00           C  
HETATM   46  C39 UNL     1      16.910  -1.732   1.029  1.00  0.00           C  
HETATM   47  C40 UNL     1      -4.443  -2.022   3.835  1.00  0.00           C  
HETATM   48  O6  UNL     1      -3.673  -0.984   4.380  1.00  0.00           O  
HETATM   49  C41 UNL     1      -5.683  -2.164   4.601  1.00  0.00           C  
HETATM   50  C42 UNL     1      -6.750  -1.144   4.454  1.00  0.00           C  
HETATM   51  C43 UNL     1      -7.869  -1.551   5.423  1.00  0.00           C  
HETATM   52  C44 UNL     1      -8.993  -0.600   5.384  1.00  0.00           C  
HETATM   53  O7  UNL     1      -9.041   0.376   4.593  1.00  0.00           O  
HETATM   54  O8  UNL     1     -10.063  -0.751   6.241  1.00  0.00           O  
HETATM   55  H1  UNL     1     -14.571  -0.490   0.852  1.00  0.00           H  
HETATM   56  H2  UNL     1     -14.858  -1.725  -0.463  1.00  0.00           H  
HETATM   57  H3  UNL     1     -13.286  -0.827  -0.375  1.00  0.00           H  
HETATM   58  H4  UNL     1     -14.271   1.183  -1.047  1.00  0.00           H  
HETATM   59  H5  UNL     1     -15.963   0.640  -0.691  1.00  0.00           H  
HETATM   60  H6  UNL     1     -15.511   0.638  -3.103  1.00  0.00           H  
HETATM   61  H7  UNL     1     -15.854  -1.008  -2.527  1.00  0.00           H  
HETATM   62  H8  UNL     1     -14.057  -0.986  -4.138  1.00  0.00           H  
HETATM   63  H9  UNL     1     -13.343  -1.386  -2.493  1.00  0.00           H  
HETATM   64  H10 UNL     1     -12.734   1.150  -2.321  1.00  0.00           H  
HETATM   65  H11 UNL     1     -13.335   1.257  -3.959  1.00  0.00           H  
HETATM   66  H12 UNL     1     -11.563  -0.180  -4.929  1.00  0.00           H  
HETATM   67  H13 UNL     1      -9.468  -0.139  -3.873  1.00  0.00           H  
HETATM   68  H14 UNL     1     -11.152   0.781  -1.382  1.00  0.00           H  
HETATM   69  H15 UNL     1      -9.760  -0.265  -1.312  1.00  0.00           H  
HETATM   70  H16 UNL     1      -9.579   2.728  -2.199  1.00  0.00           H  
HETATM   71  H17 UNL     1      -7.577   2.552  -0.926  1.00  0.00           H  
HETATM   72  H18 UNL     1      -8.197  -0.483  -0.430  1.00  0.00           H  
HETATM   73  H19 UNL     1      -6.039   1.388   0.396  1.00  0.00           H  
HETATM   74  H20 UNL     1      -6.634  -1.704   0.875  1.00  0.00           H  
HETATM   75  H21 UNL     1      -4.449   0.160   1.769  1.00  0.00           H  
HETATM   76  H22 UNL     1      -5.060  -2.886   2.002  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.552  -0.876   3.289  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.009  -0.042   1.717  1.00  0.00           H  
HETATM   79  H25 UNL     1       0.033  -2.275   2.010  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.620  -0.631   1.803  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.526   0.558   1.346  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.530  -1.540  -2.398  1.00  0.00           H  
HETATM   83  H29 UNL     1      -1.897   0.401  -2.153  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.046   0.462  -3.717  1.00  0.00           H  
HETATM   85  H31 UNL     1      -0.421   1.787  -1.299  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.929  -1.333  -2.700  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.967  -0.645  -4.044  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.722   3.168  -2.564  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.724   3.142  -0.777  1.00  0.00           H  
HETATM   90  H36 UNL     1       4.940   2.284  -0.687  1.00  0.00           H  
HETATM   91  H37 UNL     1       4.825   3.820  -1.611  1.00  0.00           H  
HETATM   92  H38 UNL     1       4.880   2.636  -3.778  1.00  0.00           H  
HETATM   93  H39 UNL     1       6.368   2.633  -2.819  1.00  0.00           H  
HETATM   94  H40 UNL     1       5.558   0.500  -4.120  1.00  0.00           H  
HETATM   95  H41 UNL     1       4.438   0.235  -2.734  1.00  0.00           H  
HETATM   96  H42 UNL     1       6.237  -1.165  -2.456  1.00  0.00           H  
HETATM   97  H43 UNL     1       7.462   0.004  -2.897  1.00  0.00           H  
HETATM   98  H44 UNL     1       5.828   0.104  -0.277  1.00  0.00           H  
HETATM   99  H45 UNL     1       7.284  -0.869  -0.437  1.00  0.00           H  
HETATM  100  H46 UNL     1       7.078   2.202  -0.591  1.00  0.00           H  
HETATM  101  H47 UNL     1       7.814   1.112   0.689  1.00  0.00           H  
HETATM  102  H48 UNL     1       8.757   1.541  -2.192  1.00  0.00           H  
HETATM  103  H49 UNL     1       9.411   2.285  -0.696  1.00  0.00           H  
HETATM  104  H50 UNL     1      10.698   0.254  -1.532  1.00  0.00           H  
HETATM  105  H51 UNL     1       9.301  -0.764  -1.185  1.00  0.00           H  
HETATM  106  H52 UNL     1      10.872  -0.861   0.624  1.00  0.00           H  
HETATM  107  H53 UNL     1       9.273  -0.200   1.157  1.00  0.00           H  
HETATM  108  H54 UNL     1      11.156   0.897   2.214  1.00  0.00           H  
HETATM  109  H55 UNL     1      10.261   2.094   1.254  1.00  0.00           H  
HETATM  110  H56 UNL     1      12.586   2.435   0.972  1.00  0.00           H  
HETATM  111  H57 UNL     1      11.985   1.854  -0.584  1.00  0.00           H  
HETATM  112  H58 UNL     1      12.856  -0.455  -0.046  1.00  0.00           H  
HETATM  113  H59 UNL     1      14.063   0.855  -0.127  1.00  0.00           H  
HETATM  114  H60 UNL     1      12.798  -0.339   2.458  1.00  0.00           H  
HETATM  115  H61 UNL     1      14.060   0.940   2.386  1.00  0.00           H  
HETATM  116  H62 UNL     1      14.932  -1.309   2.807  1.00  0.00           H  
HETATM  117  H63 UNL     1      14.239  -1.886   1.230  1.00  0.00           H  
HETATM  118  H64 UNL     1      16.379   0.248   1.636  1.00  0.00           H  
HETATM  119  H65 UNL     1      15.713  -0.284  -0.012  1.00  0.00           H  
HETATM  120  H66 UNL     1      17.651  -1.580   0.219  1.00  0.00           H  
HETATM  121  H67 UNL     1      16.354  -2.671   0.947  1.00  0.00           H  
HETATM  122  H68 UNL     1      17.404  -1.762   2.038  1.00  0.00           H  
HETATM  123  H69 UNL     1      -3.816  -2.955   4.111  1.00  0.00           H  
HETATM  124  H70 UNL     1      -3.797  -0.215   3.766  1.00  0.00           H  
HETATM  125  H71 UNL     1      -5.404  -2.166   5.698  1.00  0.00           H  
HETATM  126  H72 UNL     1      -6.169  -3.173   4.428  1.00  0.00           H  
HETATM  127  H73 UNL     1      -7.269  -1.184   3.450  1.00  0.00           H  
HETATM  128  H74 UNL     1      -6.445  -0.128   4.718  1.00  0.00           H  
HETATM  129  H75 UNL     1      -8.258  -2.520   5.013  1.00  0.00           H  
HETATM  130  H76 UNL     1      -7.516  -1.644   6.452  1.00  0.00           H  
HETATM  131  H77 UNL     1     -11.016  -0.902   6.008  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7    7   66
CONECT    7    8   67
CONECT    8    9   68   69
CONECT    9   10   10   70
CONECT   10   11   71
CONECT   11   12   12   72
CONECT   12   13   73
CONECT   13   14   14   74
CONECT   14   15   75
CONECT   15   16   47   76
CONECT   16   17
CONECT   17   18   77   78
CONECT   18   19   20   79
CONECT   19   80   81
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   26   82
CONECT   24   25   83   84
CONECT   25   85
CONECT   26   27   86   87
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46  120  121  122
CONECT   47   48   49  123
CONECT   48  124
CONECT   49   50  125  126
CONECT   50   51  127  128
CONECT   51   52  129  130
CONECT   52   53   53   54
CONECT   54  131
END

HMDB0295883
     RDKit          3D
DG(18:0/LTE4/0:0)
131130  0  0  0  0  0  0  0  0999 V2000
  -14.3675   -0.7664   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9671    0.3077   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0870   -0.1966   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7982   -0.6057   -3.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7974    0.5397   -3.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5442    0.1528   -3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3475    0.1595   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1673    0.5739   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2915    1.7510   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1929    1.6501   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7038    0.4648   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715    0.4579    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -0.7507    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.8086    1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -2.0090    2.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7750   -2.3054    1.6866 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.9944    2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.3121    1.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6656   -0.2690    2.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -1.4005    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -2.3271   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -0.4838   -0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -0.6058   -2.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9220    0.5046   -2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.7286   -2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.4753   -2.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.7544   -2.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    1.2177   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.4831   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    2.5498   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    2.7135   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    2.1538   -2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    0.7109   -2.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.0502   -2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    0.0685   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    1.2779   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9228    1.3725   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.1931   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    0.0010    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8852    1.1868    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570    1.5385    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1980    0.4689    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    0.0603    1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6734   -1.0064    1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9103   -0.5745    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   -1.7325    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430   -2.0216    3.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6726   -0.9836    4.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834   -2.1645    4.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502   -1.1438    4.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8692   -1.5508    5.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9934   -0.6003    5.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0415    0.3761    4.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0635   -0.7514    6.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5710   -0.4900    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8575   -1.7251   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2859   -0.8270   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2710    1.1835   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9634    0.6397   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5112    0.6375   -3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8540   -1.0079   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0565   -0.9860   -4.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3428   -1.3864   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7337    1.1503   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3352    1.2570   -3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5626   -0.1803   -4.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4684   -0.1392   -3.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1517    0.7815   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7597   -0.2650   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5790    2.7280   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5767    2.5519   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1975   -0.4835   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390    1.3878    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336   -1.7039    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    0.1602    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -2.8865    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.8759    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.0421    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -2.2748    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.6313    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.5578    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.5402   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.4008   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    0.4615   -3.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    1.7872   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.3331   -2.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.6451   -4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    3.1681   -2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    3.1417   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    2.2842   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    3.8195   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.6364   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    2.6331   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.4997   -4.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    0.2352   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -1.1652   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624    0.0036   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    0.1040   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -0.8692   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    2.2023   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    1.1124    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574    1.5412   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107    2.2845   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982    0.2541   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   -0.7640   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718   -0.8606    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2729   -0.1996    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.8967    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2609    2.0940    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5862    2.4354    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9851    1.8543   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8561   -0.4552   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0632    0.8552   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984   -0.3387    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0603    0.9399    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9319   -1.3092    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -1.8862    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3792    0.2483    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7132   -0.2837   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6510   -1.5798    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3542   -2.6713    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4042   -1.7618    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -2.9549    4.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -0.2153    3.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.1664    5.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687   -3.1734    4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -1.1838    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446   -0.1276    4.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2578   -2.5204    5.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5159   -1.6437    6.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0157   -0.9025    6.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	HMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	HMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid	HMDB

Chemical Formula

C₄₄H₇₇NO₈S

Average Molecular Weight

780.16

Monoisotopic Molecular Weight

779.536989617

IUPAC Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O

InChI Identifier

InChI=1S/C44H77NO8S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-43(50)52-36-38(35-46)53-44(51)39(45)37-54-41(40(47)31-30-33-42(48)49)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,24,26,28,32,38-41,46-47H,3-11,13,15-19,21,23,25,27,29-31,33-37,45H2,1-2H3,(H,48,49)/b14-12-,22-20-,26-24+,32-28+/t38-,39-,40-,41+/m0/s1

InChI Key

MSPWHGNOVMZXOM-AXYXWWQNSA-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
1,2-acyl-sn-glycerol
Tricarboxylic acid or derivatives
Glycerolipid
Thia fatty acid
Hydroxy fatty acid
Fatty acid ester
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
Primary alcohol
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

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	4.73	ALOGPS
logP	8.8	ChemAxon
logS	-6.9	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	40	ChemAxon
Refractivity	227.44 m³·mol⁻¹	ChemAxon
Polarizability	96.91 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]+	291.663	32859911
AllCCS	[M+H-H2O]+	291.65	32859911
AllCCS	[M+Na]+	291.628	32859911
AllCCS	[M+NH4]+	291.641	32859911
AllCCS	[M-H]-	272.148	32859911
AllCCS	[M+Na-2H]-	278.737	32859911
AllCCS	[M+HCOO]-	285.997	32859911
DeepCCS	[M+H]+	284.82	30932474
DeepCCS	[M-H]-	282.995	30932474
DeepCCS	[M-2H]-	316.237	30932474
DeepCCS	[M+Na]+	290.426	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.	6.7 minutes	32390414
Predicted by Siyang on May 30, 2022	30.5905 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.21 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5388.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	328.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	323.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	206.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1015.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1500.3 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	995.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	324.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3121.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1098.3 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	2940.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1076.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	724.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	221.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	289.1 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	10.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/LTE4/0:0) 10V, Positive-QTOF	splash10-0002-0000000900-7de1cc665c6bccb9ea69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/LTE4/0:0) 20V, Positive-QTOF	splash10-01ow-0008800900-e6ae90e6f71aa8fb4ae8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/LTE4/0:0) 40V, Positive-QTOF	splash10-0005-0008800900-6583999bd646b8472ed5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/LTE4/0:0) 10V, Positive-QTOF	splash10-0udi-0000000090-fb3e73762b1b88b4045d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/LTE4/0:0) 20V, Positive-QTOF	splash10-0udi-0000000090-fb3e73762b1b88b4045d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/LTE4/0:0) 40V, Positive-QTOF	splash10-03xr-0009170010-29d616713eab3415c7d2	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

157003990

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(18:0/LTE4/0:0) (HMDB0295883)

MOL for HMDB0295883 (DG(18:0/LTE4/0:0))

3D MOL for HMDB0295883 (DG(18:0/LTE4/0:0))

3D SDF for HMDB0295883 (DG(18:0/LTE4/0:0))

3D-SDF for HMDB0295883 (DG(18:0/LTE4/0:0))

PDB for HMDB0295883 (DG(18:0/LTE4/0:0))

3D PDB for HMDB0295883 (DG(18:0/LTE4/0:0))

SMILES for HMDB0295883 (DG(18:0/LTE4/0:0))

INCHI for HMDB0295883 (DG(18:0/LTE4/0:0))

Structure for HMDB0295883 (DG(18:0/LTE4/0:0))

3D Structure for HMDB0295883 (DG(18:0/LTE4/0:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters