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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 04:30:29 UTC

Update Date

2022-11-30 20:07:12 UTC

HMDB ID

HMDB0290520

Secondary Accession Numbers

None

Metabolite Identification

Common Name

SM(d18:1/PGJ2)

Description

SM(d18:1/PGJ2) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d18:1/PGJ2) consists of a sphingosine backbone and a Prostaglandin J2 chain. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SM has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition, it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2, an enzyme that breaks down sphingomyelin into ceramide, has been found to localize exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme sphingomyelinase, which causes the accumulation of sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.

Structure

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


  Mrv1652309162106302D          

 54 54  0  0  1  0            999 V2000
   -4.9373   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -4.6474    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8104   -3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354   -5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -7.1224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -7.1224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6189   -7.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -7.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -8.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -9.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7939   -9.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7939  -10.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -9.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -8.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5097   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5097  -10.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2242  -10.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3104  -11.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174  -11.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5299  -11.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3503  -11.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9778  -10.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1494   -9.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5363   -9.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7078   -8.3334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0947   -7.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4924   -8.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6639   -7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4486   -7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6201   -6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4047   -5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  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
  8 10  2  0  0  0  0
  8 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  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 20 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
 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
 29 30  1  0  0  0  0
 13 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  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
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END

HMDB0290520
     RDKit          3D
SM(d18:1/PGJ2)
131131  0  0  0  0  0  0  0  0999 V2000
   -3.7128  -10.4806   -9.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150  -10.2708   -7.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -9.1064   -8.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -8.7228   -6.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -9.7964   -6.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581  -10.1916   -7.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -9.2665   -7.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -8.5962   -6.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -7.6758   -5.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -7.0251   -4.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -6.1599   -3.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -5.4772   -2.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -4.6824   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -4.0596   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.7650   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -2.2688    0.7441 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1502   -1.3916    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -1.9463    1.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8555   -2.9897    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -2.7819    2.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -3.8199    1.7569 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8949   -3.5750    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -5.4428    1.8589 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7503   -3.6646    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -3.1877    2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -3.1779    3.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.7167    3.0003 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5008   -2.8292    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2090   -3.4865    3.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065   -1.3086    3.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.7255    1.6262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    0.5341    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.7109    2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    1.6741    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    2.8549    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    3.2442    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    3.6228    3.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    4.7027    3.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    5.7404    3.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    7.1655    3.7684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5504    8.0271    3.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    8.2457    5.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    7.5688    5.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    7.0744    6.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    7.6172    5.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7559    9.0225    5.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    9.8735    4.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   11.2677    4.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5717   11.9828    5.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   11.5595    4.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   11.0451    5.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515   11.4388    5.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818   10.9235    6.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332   11.2983    6.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173  -10.2633  -10.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -9.7733   -9.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011  -11.5209   -9.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470  -11.1908   -7.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228  -10.0787   -7.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -8.2259   -8.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -9.3693   -8.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -7.7639   -6.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -8.4660   -5.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -9.6648   -5.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398  -10.7278   -6.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019  -11.0870   -6.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385  -10.7109   -8.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -9.8369   -8.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -8.5089   -8.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -9.3467   -6.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -7.9688   -7.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -8.1807   -5.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -6.8493   -6.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -7.7863   -4.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -6.4415   -5.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -5.3800   -4.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -6.7992   -3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -6.2180   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -4.8124   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -5.4393   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -3.9725   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.7464   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -2.0819   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -3.2158    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -0.4868    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.3711    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -2.8303    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -3.9499    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -3.8999    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -2.1927    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -4.2217    3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -2.5210    4.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779   -2.5686    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849   -3.8328    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -2.0565    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2209   -3.4104    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2132   -3.1059    4.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -4.5492    3.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -1.2516    4.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -0.7523    3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2920   -0.8634    2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.0854    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    2.0159    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.4436   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    3.7270    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    2.7747    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5087    4.2699    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.8881    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    4.7630    4.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1684    9.4079    6.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    9.4641    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   11.7883    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   11.4971    6.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1194   11.1865    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   11.3031    6.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8836   11.4486    7.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4193   10.5530    6.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9220   12.2610    6.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536   11.4043    7.7281 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
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 30100  1  0
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 31102  1  0
 34103  1  0
 34104  1  0
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 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 40113  1  6
 41114  1  0
 42115  1  0
 45116  1  1
 46117  1  0
 47118  1  0
 48119  1  6
 49120  1  0
 50121  1  0
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 51123  1  0
 51124  1  0
 52125  1  0
 52126  1  0
 53127  1  0
 53128  1  0
 54129  1  0
 54130  1  0
 54131  1  0
M  CHG  2  23  -1  27   1
M  END


  Mrv1652309162106302D          

 54 54  0  0  1  0            999 V2000
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   -4.2229   -4.6474    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8104   -3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3508   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4942   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -9.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3104  -11.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174  -11.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3503  -11.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9778  -10.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.5363   -9.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0947   -7.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4486   -7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6201   -6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4047   -5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 13 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  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
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0290520

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H77N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-42(48)40(36-53-54(50,51)52-35-34-45(3,4)5)44-43(49)29-25-21-20-23-26-37-30-33-41(47)39(37)32-31-38(46)27-22-9-7-2/h20,23-24,28,30-33,37-40,42,46,48H,6-19,21-22,25-27,29,34-36H2,1-5H3,(H-,44,49,50,51)/b23-20-,28-24+,32-31+/t37-,38-,39+,40-,42+/m0/s1

> <INCHI_KEY>
RIMGOGCCKZJQKB-YGOXJHJBSA-N

> <FORMULA>
C43H77N2O8P

> <MOLECULAR_WEIGHT>
781.069

> <EXACT_MASS>
780.541754445

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.85901272762229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
5.0954259268615925

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.434571435205257

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865298273056748

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9459323956007452

> <JCHEM_POLAR_SURFACE_AREA>
145.22

> <JCHEM_REFRACTIVITY>
235.9482000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290520
     RDKit          3D
SM(d18:1/PGJ2)
131131  0  0  0  0  0  0  0  0999 V2000
   -3.7128  -10.4806   -9.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150  -10.2708   -7.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -9.1064   -8.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -8.7228   -6.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -9.7964   -6.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581  -10.1916   -7.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -9.2665   -7.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -8.5962   -6.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -7.6758   -5.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -7.0251   -4.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -6.1599   -3.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -5.4772   -2.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -4.6824   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -4.0596   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4614   -3.8199    1.7569 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -2.7503   -3.6646    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9375   -3.1779    3.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.7167    3.0003 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5008   -2.8292    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4065   -1.3086    3.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7707   -7.7639   -6.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -8.4660   -5.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -9.6648   -5.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398  -10.7278   -6.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7347   -5.3800   -4.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -6.7992   -3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000   -4.7464   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -2.0819   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -3.2158    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -0.4868    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.3711    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -2.8303    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -3.9499    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -3.8999    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -2.1927    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -4.2217    3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -2.5210    4.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779   -2.5686    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849   -3.8328    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -2.0565    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2209   -3.4104    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2132   -3.1059    4.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -4.5492    3.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -1.2516    4.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -0.7523    3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2920   -0.8634    2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.0854    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    2.0159    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.4436   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    3.7270    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    2.7747    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    2.6614    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    4.2699    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.8881    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    4.7630    4.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    5.6472    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    5.8118    5.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    7.2769    2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    8.3856    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    8.8440    5.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    6.9293    5.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    9.4079    6.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    9.4641    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   11.7883    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   11.4971    6.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   12.6713    4.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   11.1865    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   11.3031    6.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    9.9270    5.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900   11.0728    4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   12.5374    5.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8836   11.4486    7.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    9.8423    6.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4193   10.5530    6.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9220   12.2610    6.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536   11.4043    7.7281 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 45 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 15 83  1  0
 16 84  1  1
 17 85  1  0
 18 86  1  1
 19 87  1  0
 19 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 28 93  1  0
 28 94  1  0
 28 95  1  0
 29 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 40113  1  6
 41114  1  0
 42115  1  0
 45116  1  1
 46117  1  0
 47118  1  0
 48119  1  6
 49120  1  0
 50121  1  0
 50122  1  0
 51123  1  0
 51124  1  0
 52125  1  0
 52126  1  0
 53127  1  0
 53128  1  0
 54129  1  0
 54130  1  0
 54131  1  0
M  CHG  2  23  -1  27   1
M  END

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.216  -7.905   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -7.883  -8.675   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -7.113  -7.341   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.653 -10.009   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.549  -9.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.549 -10.985   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.215 -11.755   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -5.215 -13.295   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -3.675 -13.295   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -6.755 -13.295   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.215 -14.835   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.549 -15.605   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.549 -17.145   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.215 -17.915   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.215 -19.455   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.882 -17.145   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.548 -17.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.214 -17.145   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.119 -17.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.453 -17.145   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.787 -17.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.120 -17.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.454 -17.915   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.788 -17.145   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.121 -17.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.455 -17.145   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.789 -17.915   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.123 -17.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.456 -17.915   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.790 -17.145   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -7.883 -17.915   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -9.216 -17.145   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.216 -15.605   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.550 -17.915   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.884 -17.145   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.217 -17.915   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.551 -17.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.885 -17.915   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -15.885 -19.455   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.218 -20.225   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.379 -21.757   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.886 -22.077   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -19.656 -20.743   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -21.187 -20.582   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -18.625 -19.599   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.945 -18.092   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.801 -17.062   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.121 -15.556   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -16.977 -14.525   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -19.586 -15.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -19.906 -13.573   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.371 -13.097   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -21.691 -11.591   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -23.155 -11.115   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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   30                                                       
CONECT   30   29                                                            
CONECT   31   13   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

COMPND    HMDB0290520
HETATM    1  C1  UNL     1      -3.713 -10.481  -9.191  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.015 -10.271  -7.834  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.089  -9.106  -8.015  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.328  -8.723  -6.762  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.434  -9.796  -6.234  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.658 -10.192  -7.144  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.677  -9.266  -7.615  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.625  -8.596  -6.694  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.990  -7.676  -5.731  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.034  -7.025  -4.791  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.206  -6.160  -3.867  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.016  -5.477  -2.790  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.988  -4.682  -1.973  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.534  -4.060  -0.789  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.535  -2.765  -0.529  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.124  -2.269   0.744  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.150  -1.392   0.655  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.019  -1.946   1.719  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.856  -2.990   1.293  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.167  -2.782   2.180  1.00  0.00           O  
HETATM   21  P1  UNL     1      -1.461  -3.820   1.757  1.00  0.00           P  
HETATM   22  O3  UNL     1      -1.895  -3.575   0.336  1.00  0.00           O  
HETATM   23  O4  UNL     1      -0.937  -5.443   1.859  1.00  0.00           O1-
HETATM   24  O5  UNL     1      -2.750  -3.665   2.797  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.919  -3.188   2.229  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.937  -3.178   3.377  1.00  0.00           C  
HETATM   27  N1  UNL     1      -6.225  -2.717   3.000  1.00  0.00           N1+
HETATM   28  C21 UNL     1      -6.501  -2.829   1.582  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.209  -3.486   3.783  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.406  -1.309   3.366  1.00  0.00           C  
HETATM   31  N2  UNL     1       1.467  -0.726   1.626  1.00  0.00           N  
HETATM   32  C24 UNL     1       0.887   0.534   1.538  1.00  0.00           C  
HETATM   33  O6  UNL     1      -0.246   0.711   2.244  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.364   1.674   0.789  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.416   2.855   0.905  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.055   3.244   2.292  1.00  0.00           C  
HETATM   37  C28 UNL     1       1.090   3.623   3.237  1.00  0.00           C  
HETATM   38  C29 UNL     1       1.163   4.703   3.991  1.00  0.00           C  
HETATM   39  C30 UNL     1       0.153   5.740   3.989  1.00  0.00           C  
HETATM   40  C31 UNL     1       0.702   7.165   3.768  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.550   8.027   3.771  1.00  0.00           C  
HETATM   42  C33 UNL     1      -0.939   8.246   5.022  1.00  0.00           C  
HETATM   43  C34 UNL     1      -0.008   7.569   5.898  1.00  0.00           C  
HETATM   44  O7  UNL     1      -0.203   7.074   6.990  1.00  0.00           O  
HETATM   45  C35 UNL     1       1.303   7.617   5.112  1.00  0.00           C  
HETATM   46  C36 UNL     1       1.756   9.023   5.120  1.00  0.00           C  
HETATM   47  C37 UNL     1       1.708   9.874   4.133  1.00  0.00           C  
HETATM   48  C38 UNL     1       2.144  11.268   4.102  1.00  0.00           C  
HETATM   49  O8  UNL     1       1.572  11.983   5.209  1.00  0.00           O  
HETATM   50  C39 UNL     1       3.595  11.560   4.143  1.00  0.00           C  
HETATM   51  C40 UNL     1       4.279  11.045   5.386  1.00  0.00           C  
HETATM   52  C41 UNL     1       5.752  11.439   5.401  1.00  0.00           C  
HETATM   53  C42 UNL     1       6.382  10.923   6.692  1.00  0.00           C  
HETATM   54  C43 UNL     1       7.833  11.298   6.683  1.00  0.00           C  
HETATM   55  H1  UNL     1      -3.017 -10.263 -10.011  1.00  0.00           H  
HETATM   56  H2  UNL     1      -4.568  -9.773  -9.253  1.00  0.00           H  
HETATM   57  H3  UNL     1      -4.101 -11.521  -9.256  1.00  0.00           H  
HETATM   58  H4  UNL     1      -2.447 -11.191  -7.619  1.00  0.00           H  
HETATM   59  H5  UNL     1      -3.823 -10.079  -7.098  1.00  0.00           H  
HETATM   60  H6  UNL     1      -2.667  -8.226  -8.342  1.00  0.00           H  
HETATM   61  H7  UNL     1      -1.408  -9.369  -8.846  1.00  0.00           H  
HETATM   62  H8  UNL     1      -0.771  -7.764  -6.961  1.00  0.00           H  
HETATM   63  H9  UNL     1      -2.074  -8.466  -5.986  1.00  0.00           H  
HETATM   64  H10 UNL     1      -0.223  -9.665  -5.182  1.00  0.00           H  
HETATM   65  H11 UNL     1      -1.140 -10.728  -6.216  1.00  0.00           H  
HETATM   66  H12 UNL     1       1.202 -11.087  -6.665  1.00  0.00           H  
HETATM   67  H13 UNL     1       0.239 -10.711  -8.082  1.00  0.00           H  
HETATM   68  H14 UNL     1       2.320  -9.837  -8.361  1.00  0.00           H  
HETATM   69  H15 UNL     1       1.173  -8.509  -8.306  1.00  0.00           H  
HETATM   70  H16 UNL     1       3.303  -9.347  -6.186  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.375  -7.969  -7.282  1.00  0.00           H  
HETATM   72  H18 UNL     1       1.242  -8.181  -5.125  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.474  -6.849  -6.304  1.00  0.00           H  
HETATM   74  H20 UNL     1       3.627  -7.786  -4.273  1.00  0.00           H  
HETATM   75  H21 UNL     1       3.700  -6.442  -5.445  1.00  0.00           H  
HETATM   76  H22 UNL     1       1.735  -5.380  -4.485  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.431  -6.799  -3.383  1.00  0.00           H  
HETATM   78  H24 UNL     1       3.526  -6.218  -2.160  1.00  0.00           H  
HETATM   79  H25 UNL     1       3.794  -4.812  -3.218  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.225  -5.439  -1.687  1.00  0.00           H  
HETATM   81  H27 UNL     1       1.535  -3.973  -2.705  1.00  0.00           H  
HETATM   82  H28 UNL     1       3.000  -4.746  -0.040  1.00  0.00           H  
HETATM   83  H29 UNL     1       2.108  -2.082  -1.239  1.00  0.00           H  
HETATM   84  H30 UNL     1       3.632  -3.216   1.232  1.00  0.00           H  
HETATM   85  H31 UNL     1       3.834  -0.487   0.369  1.00  0.00           H  
HETATM   86  H32 UNL     1       2.307  -2.371   2.736  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.650  -2.830   0.242  1.00  0.00           H  
HETATM   88  H34 UNL     1       1.352  -3.950   1.463  1.00  0.00           H  
HETATM   89  H35 UNL     1      -4.257  -3.900   1.438  1.00  0.00           H  
HETATM   90  H36 UNL     1      -3.829  -2.193   1.785  1.00  0.00           H  
HETATM   91  H37 UNL     1      -5.027  -4.222   3.755  1.00  0.00           H  
HETATM   92  H38 UNL     1      -4.520  -2.521   4.164  1.00  0.00           H  
HETATM   93  H39 UNL     1      -7.578  -2.569   1.455  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.285  -3.833   1.206  1.00  0.00           H  
HETATM   95  H41 UNL     1      -5.853  -2.057   1.090  1.00  0.00           H  
HETATM   96  H42 UNL     1      -8.221  -3.410   3.331  1.00  0.00           H  
HETATM   97  H43 UNL     1      -7.213  -3.106   4.829  1.00  0.00           H  
HETATM   98  H44 UNL     1      -6.960  -4.549   3.809  1.00  0.00           H  
HETATM   99  H45 UNL     1      -6.588  -1.252   4.453  1.00  0.00           H  
HETATM  100  H46 UNL     1      -5.490  -0.752   3.110  1.00  0.00           H  
HETATM  101  H47 UNL     1      -7.292  -0.863   2.843  1.00  0.00           H  
HETATM  102  H48 UNL     1       0.613  -1.085   2.659  1.00  0.00           H  
HETATM  103  H49 UNL     1       2.367   2.016   1.035  1.00  0.00           H  
HETATM  104  H50 UNL     1       1.379   1.444  -0.340  1.00  0.00           H  
HETATM  105  H51 UNL     1       1.024   3.727   0.488  1.00  0.00           H  
HETATM  106  H52 UNL     1      -0.456   2.775   0.231  1.00  0.00           H  
HETATM  107  H53 UNL     1      -0.790   2.661   2.755  1.00  0.00           H  
HETATM  108  H54 UNL     1      -0.509   4.270   2.098  1.00  0.00           H  
HETATM  109  H55 UNL     1       1.938   2.888   3.338  1.00  0.00           H  
HETATM  110  H56 UNL     1       2.069   4.763   4.627  1.00  0.00           H  
HETATM  111  H57 UNL     1      -0.677   5.647   3.270  1.00  0.00           H  
HETATM  112  H58 UNL     1      -0.327   5.812   5.011  1.00  0.00           H  
HETATM  113  H59 UNL     1       1.315   7.277   2.914  1.00  0.00           H  
HETATM  114  H60 UNL     1      -1.014   8.386   2.863  1.00  0.00           H  
HETATM  115  H61 UNL     1      -1.824   8.844   5.319  1.00  0.00           H  
HETATM  116  H62 UNL     1       2.041   6.929   5.473  1.00  0.00           H  
HETATM  117  H63 UNL     1       2.168   9.408   6.074  1.00  0.00           H  
HETATM  118  H64 UNL     1       1.290   9.464   3.186  1.00  0.00           H  
HETATM  119  H65 UNL     1       1.698  11.788   3.216  1.00  0.00           H  
HETATM  120  H66 UNL     1       1.769  11.497   6.040  1.00  0.00           H  
HETATM  121  H67 UNL     1       3.770  12.671   4.134  1.00  0.00           H  
HETATM  122  H68 UNL     1       4.119  11.186   3.228  1.00  0.00           H  
HETATM  123  H69 UNL     1       3.813  11.303   6.324  1.00  0.00           H  
HETATM  124  H70 UNL     1       4.281   9.927   5.293  1.00  0.00           H  
HETATM  125  H71 UNL     1       6.290  11.073   4.517  1.00  0.00           H  
HETATM  126  H72 UNL     1       5.759  12.537   5.437  1.00  0.00           H  
HETATM  127  H73 UNL     1       5.884  11.449   7.562  1.00  0.00           H  
HETATM  128  H74 UNL     1       6.182   9.842   6.730  1.00  0.00           H  
HETATM  129  H75 UNL     1       8.419  10.553   6.096  1.00  0.00           H  
HETATM  130  H76 UNL     1       7.922  12.261   6.140  1.00  0.00           H  
HETATM  131  H77 UNL     1       8.254  11.404   7.728  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   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   15   82
CONECT   15   16   83
CONECT   16   17   18   84
CONECT   17   85
CONECT   18   19   31   86
CONECT   19   20   87   88
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   29   30
CONECT   28   93   94   95
CONECT   29   96   97   98
CONECT   30   99  100  101
CONECT   31   32  102
CONECT   32   33   33   34
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38   38  109
CONECT   38   39  110
CONECT   39   40  111  112
CONECT   40   41   45  113
CONECT   41   42   42  114
CONECT   42   43  115
CONECT   43   44   44   45
CONECT   45   46  116
CONECT   46   47   47  117
CONECT   47   48  118
CONECT   48   49   50  119
CONECT   49  120
CONECT   50   51  121  122
CONECT   51   52  123  124
CONECT   52   53  125  126
CONECT   53   54  127  128
CONECT   54  129  130  131
END

HMDB0290520
     RDKit          3D
SM(d18:1/PGJ2)
131131  0  0  0  0  0  0  0  0999 V2000
   -3.7128  -10.4806   -9.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150  -10.2708   -7.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -9.1064   -8.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -8.7228   -6.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -9.7964   -6.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581  -10.1916   -7.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -9.2665   -7.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -8.5962   -6.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -7.6758   -5.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -7.0251   -4.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -6.1599   -3.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -5.4772   -2.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -4.6824   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -4.0596   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.7650   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -2.2688    0.7441 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1502   -1.3916    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -1.9463    1.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8555   -2.9897    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -2.7819    2.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -3.8199    1.7569 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8949   -3.5750    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -5.4428    1.8589 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7503   -3.6646    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -3.1877    2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -3.1779    3.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.7167    3.0003 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5008   -2.8292    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2090   -3.4865    3.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065   -1.3086    3.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.7255    1.6262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    0.5341    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.7109    2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    1.6741    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    2.8549    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    3.2442    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    3.6228    3.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    4.7027    3.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    5.7404    3.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    7.1655    3.7684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5504    8.0271    3.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    8.2457    5.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    7.5688    5.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    7.0744    6.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    7.6172    5.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7559    9.0225    5.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    9.8735    4.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   11.2677    4.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CHG  2  23  -1  27   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₇₇N₂O₈P

Average Molecular Weight

781.069

Monoisotopic Molecular Weight

780.541754445

IUPAC Name

(2-{[(2S,3R,4E)-3-hydroxy-2-[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R,4E)-3-hydroxy-2-[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C43H77N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-42(48)40(36-53-54(50,51)52-35-34-45(3,4)5)44-43(49)29-25-21-20-23-26-37-30-33-41(47)39(37)32-31-38(46)27-22-9-7-2/h20,23-24,28,30-33,37-40,42,46,48H,6-19,21-22,25-27,29,34-36H2,1-5H3,(H-,44,49,50,51)/b23-20-,28-24+,32-31+/t37-,38-,39+,40-,42+/m0/s1

InChI Key

RIMGOGCCKZJQKB-YGOXJHJBSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Health effect

Pick's disease (PMID: 32310589)
Diabetes mellitus type 2 (PMID: 30310470)
Diabetes mellitus type 1 (PMID: 30310470)
Insulin resistance (PMID: 21844222)
Atherosclerosis (PMID: 17963772)

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (PMID: 30310470)

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (PMID: 9009829)

cell membrane (PMID: 9009829)
golgi apparatus membrane (PMID: 11062253)

Cell

All cells and tissues (HMDB: HMDB0290520)

Process

Naturally occurring process

Biological process

Cellular process

Signal transduction (PMID: 8086039)

Role

Biological role

Nutrient

Nutrient (PMID: 23684760)

Industrial application

Pharmaceutical industry

Biomarker

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	4.06	ALOGPS
logP	5.1	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	145.22 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	235.95 m³·mol⁻¹	ChemAxon
Polarizability	92.86 Å³	ChemAxon
Number of Rings	1	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]+	287.801	32859911
AllCCS	[M+H-H2O]+	287.715	32859911
AllCCS	[M+Na]+	287.857	32859911
AllCCS	[M+NH4]+	287.849	32859911
AllCCS	[M-H]-	278.157	32859911
AllCCS	[M+Na-2H]-	282.716	32859911
AllCCS	[M+HCOO]-	287.745	32859911
DeepCCS	[M+H]+	245.676	30932474
DeepCCS	[M-H]-	243.89	30932474
DeepCCS	[M-2H]-	277.923	30932474
DeepCCS	[M+Na]+	251.968	30932474

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 - SM(d18:1/PGJ2) 10V, Positive-QTOF	splash10-001i-0600000900-8afcb46a9713ad79d6ac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/PGJ2) 20V, Positive-QTOF	splash10-001i-0600000900-8afcb46a9713ad79d6ac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/PGJ2) 40V, Positive-QTOF	splash10-001i-0900000300-2bb5c023d444e640d11f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/PGJ2) 10V, Positive-QTOF	splash10-000i-0000001900-93c538f2e9ad78602bc9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/PGJ2) 20V, Positive-QTOF	splash10-0ue0-0000007900-626a0a706eb00e55943f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/PGJ2) 40V, Positive-QTOF	splash10-0udi-0000039300-a525febc429d49d6006e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/PGJ2) 10V, Positive-QTOF	splash10-0udi-0000001190-63d5dc0f2d70908e5148	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/PGJ2) 20V, Positive-QTOF	splash10-0ur0-0000009290-3110a286a46703cefbc2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/PGJ2) 40V, Positive-QTOF	splash10-00di-0000039110-60d8e9a1e9304c5ce96c	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

Not Available

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

Showing metabocard for SM(d18:1/PGJ2) (HMDB0290520)

MOL for HMDB0290520 (SM(d18:1/PGJ2))

3D MOL for HMDB0290520 (SM(d18:1/PGJ2))

3D SDF for HMDB0290520 (SM(d18:1/PGJ2))

3D-SDF for HMDB0290520 (SM(d18:1/PGJ2))

PDB for HMDB0290520 (SM(d18:1/PGJ2))

3D PDB for HMDB0290520 (SM(d18:1/PGJ2))

SMILES for HMDB0290520 (SM(d18:1/PGJ2))

INCHI for HMDB0290520 (SM(d18:1/PGJ2))

Structure for HMDB0290520 (SM(d18:1/PGJ2))

3D Structure for HMDB0290520 (SM(d18:1/PGJ2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra