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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 19:24:34 UTC

Update Date

2022-11-30 20:03:41 UTC

HMDB ID

HMDB0282564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z))

Description

PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) is an oxidized phosphatidylserine (PS). Oxidized phosphatidylserines are glycerophospholipids in which a phosphorylserine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylserines belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)), in particular, consists of one chain of one 11,12-epoxyeicosatrienoyl at the C-1 position and one chain of 5Z,8Z,11Z,14Z-eicosatetraenoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PSs can be synthesized via three different routes. In one route, the oxidized PS is synthetized de novo following the same mechanisms as for PSs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PS backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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

PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z))
  Mrv1652309132121242D          

 60 60  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8987    2.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1936    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6218    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4468    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1609    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5891    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3032    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0173    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8423    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5565    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2706    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9847    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6988    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4129    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6974   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4115   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9506   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6647   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3789   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0930   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8071   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5212   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  4  3  1  0  0  0  0
  6 40  1  0  0  0  0
  7  4  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

HMDB0282564
     RDKit          3D
PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z))
133133  0  0  0  0  0  0  0  0999 V2000
   12.0742    6.8593    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3858    5.7496   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1907    5.3903   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    4.9147   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    3.6523    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    3.2787    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.1532    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272    0.9752    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9694    0.8438   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9794    0.7276   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    0.6961   -2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134    0.8159   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764   -0.0774   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -1.3497   -3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -2.5846   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -2.7247   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995   -1.7616   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -2.0015    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553   -1.8071   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -2.0378   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -2.3493   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -1.8857    0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -2.0632    1.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1142   -0.8091    2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    0.2257    1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    0.1366    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -0.9057    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    1.2604   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.0419   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    0.9313   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    0.6760   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -0.4165   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -1.4944   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003   -1.8981   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4708   -1.3838   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1102   -0.2407   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4584    0.8255    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0769    1.9977    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8074    1.0717    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0757    0.6261    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2270    1.1807   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2338    1.9216   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3531    2.3180   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4079    3.8548   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5961    4.2255    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6582    5.7544    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4085    6.3414    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -3.2094    2.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -4.3417    1.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -5.6949    2.8116 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0272   -6.2309    3.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -5.3385    4.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -6.9579    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -7.3866    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -8.4993    0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6044   -8.9320   -0.7513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -9.6032    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047  -10.7568    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -9.4443    1.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1088    6.4623    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8453    7.6802    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1097    7.3381    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1565    6.1595   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8461    4.8798    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    6.2668   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4958    4.5789   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6260    5.6462    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181    4.6091   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.9792   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1583    3.9695    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    4.0651    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6531    2.0840    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    0.1181    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    0.5988    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9653    0.8020    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0170    0.6358   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910    1.5631   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167   -0.1795   -3.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    1.7710   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    0.2197   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -1.4481   -3.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   -1.3328   -3.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   -3.5435   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -3.8025   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -0.7136   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -2.0194    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.3431    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -3.0691    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -2.4609   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.7669   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -2.3819    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -0.5151    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.9725    2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1658    1.4212   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55130  1  6
 56131  1  0
 56132  1  0
 59133  1  0
M  END

PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z))
  Mrv1652309132121242D          

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  1 18  1  0  0  0  0
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 10  7  1  0  0  0  0
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 21 22  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  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  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0282564

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H74NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-23-28-32-36-45(49)57-40(38-55-59(52,53)56-39-41(47)46(50)51)37-54-44(48)35-31-27-24-21-22-26-30-34-43-42(58-43)33-29-25-10-8-6-4-2/h11-12,14-15,17-18,20-21,23-26,29-30,40-43H,3-10,13,16,19,22,27-28,31-39,47H2,1-2H3,(H,50,51)(H,52,53)/b12-11-,15-14-,18-17-,23-20-,24-21-,29-25-,30-26-/t40-,41+,42?,43?/m1/s1

> <INCHI_KEY>
DCIILGHGGFAXHE-ZMXLYGLGSA-N

> <FORMULA>
C46H74NO11P

> <MOLECULAR_WEIGHT>
848.068

> <EXACT_MASS>
847.499949205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
96.32623597087374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
9.216685660076541

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396194426089

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680347380176748

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850076

> <JCHEM_POLAR_SURFACE_AREA>
184.20999999999998

> <JCHEM_REFRACTIVITY>
240.97890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0282564
     RDKit          3D
PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z))
133133  0  0  0  0  0  0  0  0999 V2000
   12.0742    6.8593    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3858    5.7496   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1907    5.3903   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    4.9147   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    3.6523    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    3.2787    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.1532    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272    0.9752    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z))
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.544   3.841   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.956   1.397   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.956  -0.233   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.367   2.211   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.961   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.501   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.834   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -22.167   1.436   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -22.167   2.876   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -34.371   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.089  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.629  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.835  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -24.501  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -26.041  -1.433   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -27.374  -0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -28.707  -1.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -30.040  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -31.373  -1.433   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -32.706  -0.662   0.000  0.00  0.00           C+0
CONECT    1   18    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6    4                                             
CONECT    4    3    7                                                       
CONECT    5    3                                                            
CONECT    6    3   40                                                       
CONECT    7    4   10                                                       
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    8    9    7   11                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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   31                                                  
CONECT   30   29   31                                                       
CONECT   31   29   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    6   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

COMPND    HMDB0282564
HETATM    1  C1  UNL     1      12.074   6.859   0.827  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.386   5.750  -0.154  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.191   5.390  -0.994  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.024   4.915  -0.181  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.395   3.652   0.623  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.190   3.279   1.372  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.574   2.153   1.277  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.827   0.975   0.482  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.969   0.844  -0.375  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.979   0.728  -1.654  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.897   0.696  -2.595  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.513   0.816  -2.226  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.576  -0.077  -2.429  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.767  -1.350  -3.065  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.526  -2.585  -2.327  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.172  -2.725  -1.096  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.899  -1.762  -0.055  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.446  -2.001   0.403  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.555  -1.807  -0.802  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.124  -2.038  -0.390  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.216  -2.349  -1.185  1.00  0.00           O  
HETATM   22  O2  UNL     1       1.848  -1.886   0.950  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.597  -2.063   1.551  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.114  -0.809   2.221  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.053   0.226   1.289  1.00  0.00           O  
HETATM   26  C23 UNL     1      -0.970   0.137   0.261  1.00  0.00           C  
HETATM   27  O4  UNL     1      -1.664  -0.906   0.176  1.00  0.00           O  
HETATM   28  C24 UNL     1      -1.102   1.260  -0.691  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.215   1.042  -1.694  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.562   0.931  -1.007  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.602   0.676  -2.008  1.00  0.00           C  
HETATM   32  C28 UNL     1      -5.360  -0.416  -2.044  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.257  -1.494  -1.107  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.300  -1.898  -0.203  1.00  0.00           C  
HETATM   35  C31 UNL     1      -7.471  -1.384  -0.021  1.00  0.00           C  
HETATM   36  C32 UNL     1      -8.110  -0.241  -0.661  1.00  0.00           C  
HETATM   37  C33 UNL     1      -8.458   0.826   0.384  1.00  0.00           C  
HETATM   38  O5  UNL     1      -9.077   1.998   0.021  1.00  0.00           O  
HETATM   39  C34 UNL     1      -9.807   1.072   0.802  1.00  0.00           C  
HETATM   40  C35 UNL     1     -11.076   0.626   0.116  1.00  0.00           C  
HETATM   41  C36 UNL     1     -11.227   1.181  -1.230  1.00  0.00           C  
HETATM   42  C37 UNL     1     -12.234   1.922  -1.606  1.00  0.00           C  
HETATM   43  C38 UNL     1     -13.353   2.318  -0.780  1.00  0.00           C  
HETATM   44  C39 UNL     1     -13.408   3.855  -0.704  1.00  0.00           C  
HETATM   45  C40 UNL     1     -14.596   4.226   0.179  1.00  0.00           C  
HETATM   46  C41 UNL     1     -14.658   5.754   0.249  1.00  0.00           C  
HETATM   47  C42 UNL     1     -13.409   6.341   0.829  1.00  0.00           C  
HETATM   48  C43 UNL     1       0.738  -3.209   2.538  1.00  0.00           C  
HETATM   49  O6  UNL     1       1.123  -4.342   1.812  1.00  0.00           O  
HETATM   50  P1  UNL     1       1.313  -5.695   2.812  1.00  0.00           P  
HETATM   51  O7  UNL     1      -0.027  -6.231   3.289  1.00  0.00           O  
HETATM   52  O8  UNL     1       2.276  -5.338   4.140  1.00  0.00           O  
HETATM   53  O9  UNL     1       2.033  -6.958   1.917  1.00  0.00           O  
HETATM   54  C44 UNL     1       1.053  -7.387   1.012  1.00  0.00           C  
HETATM   55  C45 UNL     1       1.612  -8.499   0.174  1.00  0.00           C  
HETATM   56  N1  UNL     1       0.604  -8.932  -0.751  1.00  0.00           N  
HETATM   57  C46 UNL     1       2.110  -9.603   1.028  1.00  0.00           C  
HETATM   58  O10 UNL     1       1.605 -10.757   0.830  1.00  0.00           O  
HETATM   59  O11 UNL     1       3.064  -9.444   1.996  1.00  0.00           O  
HETATM   60  H1  UNL     1      12.109   6.462   1.854  1.00  0.00           H  
HETATM   61  H2  UNL     1      12.845   7.680   0.777  1.00  0.00           H  
HETATM   62  H3  UNL     1      11.110   7.338   0.625  1.00  0.00           H  
HETATM   63  H4  UNL     1      13.157   6.160  -0.856  1.00  0.00           H  
HETATM   64  H5  UNL     1      12.846   4.880   0.344  1.00  0.00           H  
HETATM   65  H6  UNL     1      10.871   6.267  -1.560  1.00  0.00           H  
HETATM   66  H7  UNL     1      11.496   4.579  -1.687  1.00  0.00           H  
HETATM   67  H8  UNL     1       9.626   5.646   0.518  1.00  0.00           H  
HETATM   68  H9  UNL     1       9.218   4.609  -0.875  1.00  0.00           H  
HETATM   69  H10 UNL     1      10.824   2.979  -0.073  1.00  0.00           H  
HETATM   70  H11 UNL     1      11.158   3.969   1.395  1.00  0.00           H  
HETATM   71  H12 UNL     1       8.775   4.065   2.101  1.00  0.00           H  
HETATM   72  H13 UNL     1       7.653   2.084   1.954  1.00  0.00           H  
HETATM   73  H14 UNL     1       9.007   0.118   1.296  1.00  0.00           H  
HETATM   74  H15 UNL     1       7.853   0.599   0.076  1.00  0.00           H  
HETATM   75  H16 UNL     1      10.965   0.802   0.174  1.00  0.00           H  
HETATM   76  H17 UNL     1      11.017   0.636  -2.102  1.00  0.00           H  
HETATM   77  H18 UNL     1       9.091   1.563  -3.375  1.00  0.00           H  
HETATM   78  H19 UNL     1       9.017  -0.180  -3.321  1.00  0.00           H  
HETATM   79  H20 UNL     1       7.163   1.771  -1.737  1.00  0.00           H  
HETATM   80  H21 UNL     1       5.556   0.220  -2.119  1.00  0.00           H  
HETATM   81  H22 UNL     1       7.747  -1.448  -3.630  1.00  0.00           H  
HETATM   82  H23 UNL     1       6.047  -1.333  -3.998  1.00  0.00           H  
HETATM   83  H24 UNL     1       6.668  -3.543  -2.914  1.00  0.00           H  
HETATM   84  H25 UNL     1       6.048  -3.802  -0.761  1.00  0.00           H  
HETATM   85  H26 UNL     1       5.982  -0.714  -0.210  1.00  0.00           H  
HETATM   86  H27 UNL     1       6.517  -2.019   0.884  1.00  0.00           H  
HETATM   87  H28 UNL     1       4.198  -1.343   1.234  1.00  0.00           H  
HETATM   88  H29 UNL     1       4.399  -3.069   0.722  1.00  0.00           H  
HETATM   89  H30 UNL     1       3.848  -2.461  -1.624  1.00  0.00           H  
HETATM   90  H31 UNL     1       3.586  -0.767  -1.179  1.00  0.00           H  
HETATM   91  H32 UNL     1      -0.115  -2.382   0.779  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.838  -0.515   3.021  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.893  -0.973   2.692  1.00  0.00           H  
HETATM   94  H35 UNL     1      -1.327   2.188  -0.129  1.00  0.00           H  
HETATM   95  H36 UNL     1      -0.166   1.421  -1.237  1.00  0.00           H  
HETATM   96  H37 UNL     1      -2.252   1.976  -2.322  1.00  0.00           H  
HETATM   97  H38 UNL     1      -2.043   0.164  -2.318  1.00  0.00           H  
HETATM   98  H39 UNL     1      -3.746   2.005  -0.636  1.00  0.00           H  
HETATM   99  H40 UNL     1      -3.519   0.254  -0.178  1.00  0.00           H  
HETATM  100  H41 UNL     1      -4.748   1.449  -2.769  1.00  0.00           H  
HETATM  101  H42 UNL     1      -6.062  -0.441  -2.910  1.00  0.00           H  
HETATM  102  H43 UNL     1      -5.077  -2.449  -1.770  1.00  0.00           H  
HETATM  103  H44 UNL     1      -4.254  -1.425  -0.592  1.00  0.00           H  
HETATM  104  H45 UNL     1      -6.056  -2.796   0.441  1.00  0.00           H  
HETATM  105  H46 UNL     1      -8.105  -1.898   0.759  1.00  0.00           H  
HETATM  106  H47 UNL     1      -7.617   0.168  -1.510  1.00  0.00           H  
HETATM  107  H48 UNL     1      -9.125  -0.636  -1.011  1.00  0.00           H  
HETATM  108  H49 UNL     1      -7.650   0.862   1.169  1.00  0.00           H  
HETATM  109  H50 UNL     1      -9.951   1.506   1.840  1.00  0.00           H  
HETATM  110  H51 UNL     1     -11.039  -0.502   0.089  1.00  0.00           H  
HETATM  111  H52 UNL     1     -11.931   0.878   0.762  1.00  0.00           H  
HETATM  112  H53 UNL     1     -10.441   0.964  -1.978  1.00  0.00           H  
HETATM  113  H54 UNL     1     -12.227   2.273  -2.656  1.00  0.00           H  
HETATM  114  H55 UNL     1     -14.310   2.042  -1.301  1.00  0.00           H  
HETATM  115  H56 UNL     1     -13.410   1.886   0.223  1.00  0.00           H  
HETATM  116  H57 UNL     1     -13.588   4.287  -1.689  1.00  0.00           H  
HETATM  117  H58 UNL     1     -12.490   4.232  -0.244  1.00  0.00           H  
HETATM  118  H59 UNL     1     -14.455   3.847   1.211  1.00  0.00           H  
HETATM  119  H60 UNL     1     -15.536   3.834  -0.213  1.00  0.00           H  
HETATM  120  H61 UNL     1     -14.778   6.161  -0.795  1.00  0.00           H  
HETATM  121  H62 UNL     1     -15.530   6.092   0.832  1.00  0.00           H  
HETATM  122  H63 UNL     1     -13.628   7.310   1.352  1.00  0.00           H  
HETATM  123  H64 UNL     1     -12.662   6.496   0.019  1.00  0.00           H  
HETATM  124  H65 UNL     1     -12.947   5.680   1.609  1.00  0.00           H  
HETATM  125  H66 UNL     1       1.537  -2.961   3.254  1.00  0.00           H  
HETATM  126  H67 UNL     1      -0.210  -3.422   3.055  1.00  0.00           H  
HETATM  127  H68 UNL     1       1.777  -4.692   4.716  1.00  0.00           H  
HETATM  128  H69 UNL     1       0.702  -6.531   0.404  1.00  0.00           H  
HETATM  129  H70 UNL     1       0.151  -7.747   1.574  1.00  0.00           H  
HETATM  130  H71 UNL     1       2.492  -8.115  -0.383  1.00  0.00           H  
HETATM  131  H72 UNL     1       0.406  -9.935  -0.652  1.00  0.00           H  
HETATM  132  H73 UNL     1      -0.255  -8.321  -0.737  1.00  0.00           H  
HETATM  133  H74 UNL     1       3.448 -10.240   2.482  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   13   79
CONECT   13   14   80
CONECT   14   15   81   82
CONECT   15   16   16   83
CONECT   16   17   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   48   91
CONECT   24   25   92   93
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   94   95
CONECT   29   30   96   97
CONECT   30   31   98   99
CONECT   31   32   32  100
CONECT   32   33  101
CONECT   33   34  102  103
CONECT   34   35   35  104
CONECT   35   36  105
CONECT   36   37  106  107
CONECT   37   38   39  108
CONECT   38   39
CONECT   39   40  109
CONECT   40   41  110  111
CONECT   41   42   42  112
CONECT   42   43  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47  122  123  124
CONECT   48   49  125  126
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  127
CONECT   53   54
CONECT   54   55  128  129
CONECT   55   56   57  130
CONECT   56  131  132
CONECT   57   58   58   59
CONECT   59  133
END

HMDB0282564
     RDKit          3D
PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z))
133133  0  0  0  0  0  0  0  0999 V2000
   12.0742    6.8593    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3858    5.7496   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1907    5.3903   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    4.9147   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    3.6523    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    3.2787    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.1532    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272    0.9752    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy]phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₆H₇₄NO₁₁P

Average Molecular Weight

848.068

Monoisotopic Molecular Weight

847.499949205

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C46H74NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-23-28-32-36-45(49)57-40(38-55-59(52,53)56-39-41(47)46(50)51)37-54-44(48)35-31-27-24-21-22-26-30-34-43-42(58-43)33-29-25-10-8-6-4-2/h11-12,14-15,17-18,20-21,23-26,29-30,40-43H,3-10,13,16,19,22,27-28,31-39,47H2,1-2H3,(H,50,51)(H,52,53)/b12-11-,15-14-,18-17-,23-20-,24-21-,29-25-,30-26-/t40-,41+,42?,43?/m1/s1

InChI Key

DCIILGHGGFAXHE-ZMXLYGLGSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0282564)

golgi apparatus membrane (HMDB: HMDB0282564)
cell membrane (HMDB: HMDB0282564)

Cell

All cells and tissues (HMDB: HMDB0282564)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0282564)

Role

Biological role

Nutrient

Nutrient (PMID: 15979148)

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	4.72	ALOGPS
logP	9.22	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	184.21 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	240.98 m³·mol⁻¹	ChemAxon
Polarizability	96.33 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]+	294.626	32859911
AllCCS	[M+H-H2O]+	294.733	32859911
AllCCS	[M+Na]+	294.447	32859911
AllCCS	[M+NH4]+	294.492	32859911
AllCCS	[M-H]-	288.032	32859911
AllCCS	[M+Na-2H]-	295.156	32859911
AllCCS	[M+HCOO]-	302.955	32859911
DeepCCS	[M+H]+	284.996	30932474
DeepCCS	[M-H]-	283.101	30932474
DeepCCS	[M-2H]-	316.387	30932474
DeepCCS	[M+Na]+	291.027	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 - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 10V, Positive-QTOF	splash10-0002-0000001090-88637941f86900e7d63a	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 20V, Positive-QTOF	splash10-03dj-0003069160-75b997352a4be98d87a4	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 40V, Positive-QTOF	splash10-03di-0003069110-2a1a6d39fdbb4424ca0b	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 10V, Positive-QTOF	splash10-0yvi-0000009990-30a42b3d2cb2f7ff6bde	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 20V, Positive-QTOF	splash10-0yvo-0900009990-f3ce8b3a5f40cf6b72c3	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 40V, Positive-QTOF	splash10-0yvo-0900009990-f3ce8b3a5f40cf6b72c3	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 10V, Positive-QTOF	splash10-00e9-0000001690-5957fcf1e4c7e0ff0bb3	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 20V, Positive-QTOF	splash10-00di-0000000290-7bf23b46ec1c89e5b08e	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 40V, Positive-QTOF	splash10-0a4i-0090003310-c29dfb3c0e9d742ac8b6	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 10V, Negative-QTOF	splash10-0002-0000000090-67c98782923fd80c49e7	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 20V, Negative-QTOF	splash10-0002-0000000190-81364323eb583e14b756	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) 40V, Negative-QTOF	splash10-0a4i-0007900530-693d86f86e661062ee58	2021-10-19	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

Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Showing metabocard for PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)) (HMDB0282564)

MOL for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

3D MOL for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

3D SDF for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

3D-SDF for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

PDB for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

3D PDB for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

SMILES for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

INCHI for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

Structure for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

3D Structure for HMDB0282564 (PS(20:3(5Z,8Z,14Z)-O(11S,12R)/20:4(5Z,8Z,11Z,14Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra