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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 06:02:21 UTC

Update Date

2022-11-30 20:07:17 UTC

HMDB ID

HMDB0290728

Secondary Accession Numbers

None

Metabolite Identification

Common Name

SM(d20:1/PGJ2)

Description

SM(d20:1/PGJ2) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d20:1/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


  Mrv1652309162108022D          

 56 56  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
    8.6376   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521   -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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END

HMDB0290728
     RDKit          3D
SM(d20:1/PGJ2)
137137  0  0  0  0  0  0  0  0999 V2000
    1.0880   -6.2356   -3.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -7.4093   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -6.8958   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -7.9749    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -8.9944   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -8.6530   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -7.8970   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -7.6165   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -6.8759   -3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651   -6.4517   -3.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -5.5104   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -4.2225   -2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -3.2065   -3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -3.5413   -4.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -2.2952   -5.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -1.4223   -4.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -1.7146   -3.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.8878   -3.3176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2578   -0.0660   -4.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.0987   -2.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8873    1.1563   -2.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    0.9369   -3.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    2.3956   -3.6650 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2554    2.2174   -5.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    2.7230   -2.7191 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6816    3.6609   -3.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    4.3837   -4.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    5.5376   -4.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    6.5428   -3.8920 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.4793    6.0916   -2.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    7.6833   -4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    7.0739   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    0.3974   -1.4890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.1585   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -0.5251    0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    0.7180    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    0.3962    1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    1.0200    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    0.8592    3.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.9008    4.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    3.2612    3.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    4.1262    3.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7224    5.4731    3.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    6.4370    3.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    5.8784    4.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    6.5262    5.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    4.4529    4.9934 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9522    3.6315    5.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.8062    6.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    1.9152    6.5665 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7553    1.4806    5.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026    2.5227    7.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6616    3.8036    7.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715    3.6531    6.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2371    4.9934    5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469    5.9817    5.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -5.8757   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -5.3830   -2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -6.4961   -4.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -8.0853   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075   -7.9691   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -6.1101   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -6.3531   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -8.4484    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -7.4568    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -9.7551    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -9.6467   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -9.5882   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -8.0470    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -8.4190   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -6.8999   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -8.5732   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -6.9706   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -6.0000   -3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973   -7.5091   -4.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -6.1314   -4.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330   -7.3930   -3.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2928   -5.2443   -2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171   -6.0233   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837   -3.7517   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574   -4.3579   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -2.8796   -3.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -2.2207   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862   -4.0909   -5.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -4.1903   -4.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551   -2.5563   -6.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129   -1.7192   -5.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -0.4763   -5.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -2.6969   -3.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.6198   -3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -0.4950   -5.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.6505   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    1.6695   -3.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    1.8692   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    3.6778   -5.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232    4.6937   -5.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    5.1422   -4.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    6.0195   -5.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    5.7038   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    7.0108   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1107    8.4750   -4.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7377    1.8155    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.2552   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.7107    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    0.7406    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    1.9963    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    0.3582    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.1525    3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    1.7084    5.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    3.4278    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    3.7554    4.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    3.7829    2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    5.5843    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    7.4841    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    4.2160    5.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    3.6829    4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    2.7430    6.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    0.9653    7.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122    1.5115    4.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3937    2.6862    8.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3089    4.0900    8.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570    4.6541    7.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8034    5.3095    6.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962    5.4900    4.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 31104  1  0
 32105  1  0
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 33108  1  0
 36109  1  0
 36110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 39115  1  0
 40116  1  0
 41117  1  0
 41118  1  0
 42119  1  6
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 50125  1  1
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 53130  1  0
 54131  1  0
 54132  1  0
 55133  1  0
 55134  1  0
 56135  1  0
 56136  1  0
 56137  1  0
M  CHG  2  25  -1  29   1
M  END


  Mrv1652309162108022D          

 56 56  0  0  1  0            999 V2000
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    7.2087   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3521   -9.1849    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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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0290728

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC\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/C45H81N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-44(50)42(38-55-56(52,53)54-37-36-47(3,4)5)46-45(51)31-27-23-22-25-28-39-32-35-43(49)41(39)34-33-40(48)29-24-9-7-2/h22,25-26,30,32-35,39-42,44,48,50H,6-21,23-24,27-29,31,36-38H2,1-5H3,(H-,46,51,52,53)/b25-22-,30-26+,34-33+/t39-,40-,41+,42-,44+/m0/s1

> <INCHI_KEY>
XRWJBJOVMPVRMF-WDTAFEDBSA-N

> <FORMULA>
C45H81N2O8P

> <MOLECULAR_WEIGHT>
809.123

> <EXACT_MASS>
808.573054574

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.16348257776684

> <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]icos-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.984563256861593

> <ALOGPS_LOGS>
-7.32

> <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>
245.1502000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-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]icos-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290728
     RDKit          3D
SM(d20:1/PGJ2)
137137  0  0  0  0  0  0  0  0999 V2000
    1.0880   -6.2356   -3.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -7.4093   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -6.8958   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -7.9749    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -8.9944   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -8.6530   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -7.8970   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -7.6165   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -6.8759   -3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651   -6.4517   -3.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -5.5104   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -4.2225   -2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -3.2065   -3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -3.5413   -4.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -2.2952   -5.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -1.4223   -4.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -1.7146   -3.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.8878   -3.3176 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CHG  2  25  -1  29   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                                  
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HETATM   43  C   UNK     0     -17.379 -21.757   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.886 -22.077   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -19.656 -20.743   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -21.187 -20.582   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -18.625 -19.599   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.945 -18.092   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.801 -17.062   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.121 -15.556   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -16.977 -14.525   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -19.586 -15.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -19.906 -13.573   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.371 -13.097   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -21.691 -11.591   0.000  0.00  0.00           C+0
HETATM   56  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   33                                                  
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   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   13   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   42   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

COMPND    HMDB0290728
HETATM    1  C1  UNL     1       1.088  -6.236  -3.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.838  -7.409  -2.218  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.406  -6.896  -0.878  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.123  -7.975   0.100  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.874  -8.994  -0.218  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.276  -8.653  -0.514  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.573  -7.897  -1.743  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.092  -7.617  -1.881  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.273  -6.876  -3.171  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.665  -6.452  -3.496  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.281  -5.510  -2.531  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.613  -4.222  -2.279  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.513  -3.206  -3.341  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.889  -3.541  -4.641  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.671  -2.295  -5.507  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.601  -1.422  -4.932  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.879  -1.715  -3.887  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.845  -0.888  -3.318  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.258  -0.066  -4.270  1.00  0.00           O  
HETATM   20  C19 UNL     1      -2.175  -0.099  -2.080  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.887   1.156  -2.551  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.096   0.937  -3.161  1.00  0.00           O  
HETATM   23  P1  UNL     1      -4.809   2.396  -3.665  1.00  0.00           P  
HETATM   24  O3  UNL     1      -5.255   2.217  -5.096  1.00  0.00           O  
HETATM   25  O4  UNL     1      -6.164   2.723  -2.719  1.00  0.00           O1-
HETATM   26  O5  UNL     1      -3.682   3.661  -3.620  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.767   4.384  -4.786  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.827   5.538  -4.894  1.00  0.00           C  
HETATM   29  N1  UNL     1      -2.965   6.543  -3.892  1.00  0.00           N1+
HETATM   30  C23 UNL     1      -3.479   6.092  -2.635  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.747   7.683  -4.330  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.612   7.074  -3.648  1.00  0.00           C  
HETATM   33  N2  UNL     1      -0.928   0.397  -1.489  1.00  0.00           N  
HETATM   34  C26 UNL     1      -0.523   0.158  -0.175  1.00  0.00           C  
HETATM   35  O6  UNL     1      -1.248  -0.525   0.626  1.00  0.00           O  
HETATM   36  C27 UNL     1       0.775   0.718   0.270  1.00  0.00           C  
HETATM   37  C28 UNL     1       1.057   0.396   1.733  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.412   1.020   2.015  1.00  0.00           C  
HETATM   39  C30 UNL     1       2.901   0.859   3.379  1.00  0.00           C  
HETATM   40  C31 UNL     1       3.143   1.901   4.141  1.00  0.00           C  
HETATM   41  C32 UNL     1       2.934   3.261   3.671  1.00  0.00           C  
HETATM   42  C33 UNL     1       4.156   4.126   3.642  1.00  0.00           C  
HETATM   43  C34 UNL     1       3.722   5.473   3.127  1.00  0.00           C  
HETATM   44  C35 UNL     1       4.235   6.437   3.857  1.00  0.00           C  
HETATM   45  C36 UNL     1       5.048   5.878   4.918  1.00  0.00           C  
HETATM   46  O7  UNL     1       5.858   6.526   5.610  1.00  0.00           O  
HETATM   47  C37 UNL     1       4.725   4.453   4.993  1.00  0.00           C  
HETATM   48  C38 UNL     1       5.952   3.631   5.189  1.00  0.00           C  
HETATM   49  C39 UNL     1       5.974   2.806   6.223  1.00  0.00           C  
HETATM   50  C40 UNL     1       7.112   1.915   6.566  1.00  0.00           C  
HETATM   51  O8  UNL     1       7.755   1.481   5.410  1.00  0.00           O  
HETATM   52  C41 UNL     1       8.003   2.523   7.589  1.00  0.00           C  
HETATM   53  C42 UNL     1       8.662   3.804   7.231  1.00  0.00           C  
HETATM   54  C43 UNL     1       9.571   3.653   6.046  1.00  0.00           C  
HETATM   55  C44 UNL     1      10.237   4.993   5.723  1.00  0.00           C  
HETATM   56  C45 UNL     1       9.147   5.982   5.406  1.00  0.00           C  
HETATM   57  H1  UNL     1       2.119  -5.876  -3.036  1.00  0.00           H  
HETATM   58  H2  UNL     1       0.423  -5.383  -2.917  1.00  0.00           H  
HETATM   59  H3  UNL     1       0.953  -6.496  -4.219  1.00  0.00           H  
HETATM   60  H4  UNL     1       0.135  -8.085  -2.693  1.00  0.00           H  
HETATM   61  H5  UNL     1       1.808  -7.969  -2.062  1.00  0.00           H  
HETATM   62  H6  UNL     1      -0.336  -6.110  -0.888  1.00  0.00           H  
HETATM   63  H7  UNL     1       1.362  -6.353  -0.450  1.00  0.00           H  
HETATM   64  H8  UNL     1       1.113  -8.448   0.405  1.00  0.00           H  
HETATM   65  H9  UNL     1      -0.178  -7.457   1.086  1.00  0.00           H  
HETATM   66  H10 UNL     1      -0.888  -9.755   0.645  1.00  0.00           H  
HETATM   67  H11 UNL     1      -0.463  -9.647  -1.059  1.00  0.00           H  
HETATM   68  H12 UNL     1      -2.932  -9.588  -0.546  1.00  0.00           H  
HETATM   69  H13 UNL     1      -2.678  -8.047   0.352  1.00  0.00           H  
HETATM   70  H14 UNL     1      -2.232  -8.419  -2.672  1.00  0.00           H  
HETATM   71  H15 UNL     1      -2.128  -6.900  -1.782  1.00  0.00           H  
HETATM   72  H16 UNL     1      -4.586  -8.573  -1.793  1.00  0.00           H  
HETATM   73  H17 UNL     1      -4.325  -6.971  -1.013  1.00  0.00           H  
HETATM   74  H18 UNL     1      -3.596  -6.000  -3.123  1.00  0.00           H  
HETATM   75  H19 UNL     1      -3.897  -7.509  -4.009  1.00  0.00           H  
HETATM   76  H20 UNL     1      -5.789  -6.131  -4.518  1.00  0.00           H  
HETATM   77  H21 UNL     1      -6.333  -7.393  -3.438  1.00  0.00           H  
HETATM   78  H22 UNL     1      -7.293  -5.244  -2.991  1.00  0.00           H  
HETATM   79  H23 UNL     1      -6.617  -6.023  -1.581  1.00  0.00           H  
HETATM   80  H24 UNL     1      -6.184  -3.752  -1.400  1.00  0.00           H  
HETATM   81  H25 UNL     1      -4.557  -4.358  -1.881  1.00  0.00           H  
HETATM   82  H26 UNL     1      -6.630  -2.880  -3.555  1.00  0.00           H  
HETATM   83  H27 UNL     1      -5.151  -2.221  -2.911  1.00  0.00           H  
HETATM   84  H28 UNL     1      -5.686  -4.091  -5.243  1.00  0.00           H  
HETATM   85  H29 UNL     1      -4.035  -4.190  -4.573  1.00  0.00           H  
HETATM   86  H30 UNL     1      -4.455  -2.556  -6.538  1.00  0.00           H  
HETATM   87  H31 UNL     1      -5.613  -1.719  -5.470  1.00  0.00           H  
HETATM   88  H32 UNL     1      -3.423  -0.476  -5.428  1.00  0.00           H  
HETATM   89  H33 UNL     1      -3.054  -2.697  -3.420  1.00  0.00           H  
HETATM   90  H34 UNL     1      -0.979  -1.620  -3.062  1.00  0.00           H  
HETATM   91  H35 UNL     1      -1.109  -0.495  -5.130  1.00  0.00           H  
HETATM   92  H36 UNL     1      -2.696  -0.651  -1.292  1.00  0.00           H  
HETATM   93  H37 UNL     1      -2.222   1.670  -3.300  1.00  0.00           H  
HETATM   94  H38 UNL     1      -2.962   1.869  -1.694  1.00  0.00           H  
HETATM   95  H39 UNL     1      -3.511   3.678  -5.620  1.00  0.00           H  
HETATM   96  H40 UNL     1      -4.823   4.694  -5.016  1.00  0.00           H  
HETATM   97  H41 UNL     1      -1.783   5.142  -4.972  1.00  0.00           H  
HETATM   98  H42 UNL     1      -3.029   6.019  -5.884  1.00  0.00           H  
HETATM   99  H43 UNL     1      -4.506   5.704  -2.689  1.00  0.00           H  
HETATM  100  H44 UNL     1      -3.557   7.011  -1.985  1.00  0.00           H  
HETATM  101  H45 UNL     1      -2.767   5.414  -2.103  1.00  0.00           H  
HETATM  102  H46 UNL     1      -4.553   7.338  -5.009  1.00  0.00           H  
HETATM  103  H47 UNL     1      -3.111   8.475  -4.814  1.00  0.00           H  
HETATM  104  H48 UNL     1      -4.254   8.128  -3.451  1.00  0.00           H  
HETATM  105  H49 UNL     1      -0.850   6.263  -3.681  1.00  0.00           H  
HETATM  106  H50 UNL     1      -1.353   7.847  -4.396  1.00  0.00           H  
HETATM  107  H51 UNL     1      -1.567   7.504  -2.619  1.00  0.00           H  
HETATM  108  H52 UNL     1      -0.335   0.965  -2.129  1.00  0.00           H  
HETATM  109  H53 UNL     1       0.738   1.816   0.098  1.00  0.00           H  
HETATM  110  H54 UNL     1       1.552   0.255  -0.379  1.00  0.00           H  
HETATM  111  H55 UNL     1       1.092  -0.711   1.807  1.00  0.00           H  
HETATM  112  H56 UNL     1       0.257   0.741   2.399  1.00  0.00           H  
HETATM  113  H57 UNL     1       2.561   1.996   1.535  1.00  0.00           H  
HETATM  114  H58 UNL     1       3.117   0.358   1.381  1.00  0.00           H  
HETATM  115  H59 UNL     1       3.080  -0.152   3.800  1.00  0.00           H  
HETATM  116  H60 UNL     1       3.512   1.708   5.163  1.00  0.00           H  
HETATM  117  H61 UNL     1       2.330   3.428   2.792  1.00  0.00           H  
HETATM  118  H62 UNL     1       2.294   3.755   4.495  1.00  0.00           H  
HETATM  119  H63 UNL     1       4.937   3.783   2.953  1.00  0.00           H  
HETATM  120  H64 UNL     1       3.080   5.584   2.271  1.00  0.00           H  
HETATM  121  H65 UNL     1       4.044   7.484   3.652  1.00  0.00           H  
HETATM  122  H66 UNL     1       3.959   4.216   5.755  1.00  0.00           H  
HETATM  123  H67 UNL     1       6.800   3.683   4.521  1.00  0.00           H  
HETATM  124  H68 UNL     1       5.107   2.743   6.906  1.00  0.00           H  
HETATM  125  H69 UNL     1       6.708   0.965   7.032  1.00  0.00           H  
HETATM  126  H70 UNL     1       7.112   1.511   4.642  1.00  0.00           H  
HETATM  127  H71 UNL     1       8.827   1.777   7.792  1.00  0.00           H  
HETATM  128  H72 UNL     1       7.394   2.686   8.508  1.00  0.00           H  
HETATM  129  H73 UNL     1       9.309   4.090   8.096  1.00  0.00           H  
HETATM  130  H74 UNL     1       7.957   4.654   7.120  1.00  0.00           H  
HETATM  131  H75 UNL     1      10.374   2.929   6.348  1.00  0.00           H  
HETATM  132  H76 UNL     1       9.078   3.341   5.117  1.00  0.00           H  
HETATM  133  H77 UNL     1      10.886   4.818   4.837  1.00  0.00           H  
HETATM  134  H78 UNL     1      10.803   5.309   6.601  1.00  0.00           H  
HETATM  135  H79 UNL     1       8.296   5.490   4.920  1.00  0.00           H  
HETATM  136  H80 UNL     1       9.540   6.813   4.770  1.00  0.00           H  
HETATM  137  H81 UNL     1       8.817   6.431   6.368  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7    8   70   71
CONECT    8    9   72   73
CONECT    9   10   74   75
CONECT   10   11   76   77
CONECT   11   12   78   79
CONECT   12   13   80   81
CONECT   13   14   82   83
CONECT   14   15   84   85
CONECT   15   16   86   87
CONECT   16   17   17   88
CONECT   17   18   89
CONECT   18   19   20   90
CONECT   19   91
CONECT   20   21   33   92
CONECT   21   22   93   94
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   95   96
CONECT   28   29   97   98
CONECT   29   30   31   32
CONECT   30   99  100  101
CONECT   31  102  103  104
CONECT   32  105  106  107
CONECT   33   34  108
CONECT   34   35   35   36
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40   40  115
CONECT   40   41  116
CONECT   41   42  117  118
CONECT   42   43   47  119
CONECT   43   44   44  120
CONECT   44   45  121
CONECT   45   46   46   47
CONECT   47   48  122
CONECT   48   49   49  123
CONECT   49   50  124
CONECT   50   51   52  125
CONECT   51  126
CONECT   52   53  127  128
CONECT   53   54  129  130
CONECT   54   55  131  132
CONECT   55   56  133  134
CONECT   56  135  136  137
END

HMDB0290728
     RDKit          3D
SM(d20:1/PGJ2)
137137  0  0  0  0  0  0  0  0999 V2000
    1.0880   -6.2356   -3.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -7.4093   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -6.8958   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -7.9749    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -8.9944   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -8.6530   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -7.8970   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -7.6165   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -6.8759   -3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651   -6.4517   -3.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -5.5104   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -4.2225   -2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -3.2065   -3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -3.5413   -4.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -2.2952   -5.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  25  -1  29   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₅H₈₁N₂O₈P

Average Molecular Weight

809.123

Monoisotopic Molecular Weight

808.573054574

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]icos-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]icos-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC\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/C45H81N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-44(50)42(38-55-56(52,53)54-37-36-47(3,4)5)46-45(51)31-27-23-22-25-28-39-32-35-43(49)41(39)34-33-40(48)29-24-9-7-2/h22,25-26,30,32-35,39-42,44,48,50H,6-21,23-24,27-29,31,36-38H2,1-5H3,(H-,46,51,52,53)/b25-22-,30-26+,34-33+/t39-,40-,41+,42-,44+/m0/s1

InChI Key

XRWJBJOVMPVRMF-WDTAFEDBSA-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: HMDB0290728)

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	4.43	ALOGPS
logP	5.98	ChemAxon
logS	-7.3	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	36	ChemAxon
Refractivity	245.15 m³·mol⁻¹	ChemAxon
Polarizability	97.16 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]+	292.782	32859911
AllCCS	[M+H-H2O]+	292.715	32859911
AllCCS	[M+Na]+	292.818	32859911
AllCCS	[M+NH4]+	292.815	32859911
AllCCS	[M-H]-	284.036	32859911
AllCCS	[M+Na-2H]-	288.69	32859911
AllCCS	[M+HCOO]-	293.811	32859911
DeepCCS	[M+H]+	251.179	30932474
DeepCCS	[M-H]-	249.456	30932474
DeepCCS	[M-2H]-	283.49	30932474
DeepCCS	[M+Na]+	257.47	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(d20:1/PGJ2) 10V, Positive-QTOF	splash10-0a59-0600000090-ff5edd46725f682d39bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/PGJ2) 20V, Positive-QTOF	splash10-0a59-0600000090-ff5edd46725f682d39bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/PGJ2) 40V, Positive-QTOF	splash10-001i-0900000110-a13ea6ffb3305e0d5415	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/PGJ2) 10V, Positive-QTOF	splash10-014i-0000001190-a8bb8a78d03405efa5a3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/PGJ2) 20V, Positive-QTOF	splash10-0160-0000009290-17e18f82de08255b5193	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/PGJ2) 40V, Positive-QTOF	splash10-001i-0000009110-5bc42ac3249439d3cba9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/PGJ2) 10V, Positive-QTOF	splash10-001i-0000001190-9ada7b0e1d35dde1eafb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/PGJ2) 20V, Positive-QTOF	splash10-001k-0000009290-8650c3fda6f5b78ca2a1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/PGJ2) 40V, Positive-QTOF	splash10-0002-0000009110-8fac620eff088e897803	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(d20:1/PGJ2) (HMDB0290728)

MOL for HMDB0290728 (SM(d20:1/PGJ2))

3D MOL for HMDB0290728 (SM(d20:1/PGJ2))

3D SDF for HMDB0290728 (SM(d20:1/PGJ2))

3D-SDF for HMDB0290728 (SM(d20:1/PGJ2))

PDB for HMDB0290728 (SM(d20:1/PGJ2))

3D PDB for HMDB0290728 (SM(d20:1/PGJ2))

SMILES for HMDB0290728 (SM(d20:1/PGJ2))

INCHI for HMDB0290728 (SM(d20:1/PGJ2))

Structure for HMDB0290728 (SM(d20:1/PGJ2))

3D Structure for HMDB0290728 (SM(d20:1/PGJ2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra