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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 21:08:25 UTC

Update Date

2022-11-30 20:03:58 UTC

HMDB ID

HMDB0283244

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R))

Description

PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 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(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)), in particular, consists of one chain of one 7Z,10Z,13Z,16Z-docosatetraenoyl at the C-1 position and one chain of 9,10-epoxy-octadecenoyl 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(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R))
  Mrv1652309132123082D          

 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
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    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
  -10.3359    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0500    0.7695    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
  -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
  -14.1282    0.7695    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
  -16.3815    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0956    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8097    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5238    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2379    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9520    0.3564    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
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1898   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9039   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6180   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0462   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7604   -0.7679    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 41  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 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

HMDB0283244
     RDKit          3D
PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R))
137137  0  0  0  0  0  0  0  0999 V2000
   13.3916    5.7952    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9529    5.4945    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5438    4.1043    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4426    3.1140    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9650    1.6927    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5249    1.2887   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0471    0.3121   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029   -0.5669   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9515   -0.4750   -2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7391   -0.1153   -2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8705    0.3168   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210    0.4807    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9094   -0.1953    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9010   -1.2594    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696   -0.9087    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539   -0.8102    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895   -1.0110    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -2.1681    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -2.4198   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -1.2755   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.8466   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -1.8913   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -3.0639   -1.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -1.6157   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -2.6221   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590   -2.0904    0.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9519   -3.1864    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -3.5739   -0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457   -4.7589   -0.5272 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6885   -4.5143   -1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -4.7839    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -6.2609   -0.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -6.3110   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -7.6709   -1.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1796   -7.9026   -2.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -8.6837   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -8.6527    0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -9.6930   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -0.9964   -0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    0.1981    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154    0.2783    1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    1.3101   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    2.1608    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345    1.2670    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826    1.9032    2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0447    3.0693    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8784    2.8083    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6344    4.0582   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4583    3.8996   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1597    5.0581   -1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9501    4.0139   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7259    3.1979   -2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3758    1.8013   -2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2111    0.8385   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6526    1.0546   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1306    0.5667   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5162    1.2278    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7819    2.7118    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0833    3.2210    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226    5.5455    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9254    5.1690    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5252    6.8621    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1474    5.5190   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6887    6.2678    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9709    3.9290   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3751    3.9877    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201    3.3322    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5627    3.2576    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8747    1.7417    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2204    1.0302    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    1.8539   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5592    0.0935   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5207   -0.3958   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3463   -1.6316   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3681   -0.7649   -3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1969   -0.1317   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -0.2978   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4254    1.3296   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2883    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3356    0.0251    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   -2.1682    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -1.6460    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798   -0.7323    3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -0.5423    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384   -1.1293   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -0.0748    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874   -3.0992    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -1.9465    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -2.7126   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -3.3087   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.5152   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2395  -10.1819   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2953    2.4919   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6412    2.0187    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2638    4.3403    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9055    4.9118   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0457    3.2667   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4077    4.1452   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7712    3.4837   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3370    3.5324   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8590   -0.2262   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59135  1  0
 59136  1  0
 59137  1  0
M  END

PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R))
  Mrv1652309132123082D          

 60 60  0  0  1  0            999 V2000
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 10  7  1  0  0  0  0
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 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
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 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>
HMDB0283244

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCC1OC1C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-44(48)54-37-40(38-55-59(52,53)56-39-41(47)46(50)51)57-45(49)36-32-28-24-26-30-34-43-42(58-43)33-29-25-10-8-6-4-2/h11-12,14-15,17-18,20-21,25,29,40-43H,3-10,13,16,19,22-24,26-28,30-39,47H2,1-2H3,(H,50,51)(H,52,53)/b12-11-,15-14-,18-17-,21-20-,29-25-/t40-,41+,42?,43?/m1/s1

> <INCHI_KEY>
JVYRSEDLLGDQHM-AIWLVSEBSA-N

> <FORMULA>
C46H78NO11P

> <MOLECULAR_WEIGHT>
852.1

> <EXACT_MASS>
851.531249334

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.05747761314095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
9.940528971099793

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783961953613797

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468034741882986

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850074

> <JCHEM_POLAR_SURFACE_AREA>
184.20999999999998

> <JCHEM_REFRACTIVITY>
238.74570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0283244
     RDKit          3D
PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R))
137137  0  0  0  0  0  0  0  0999 V2000
   13.3916    5.7952    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9529    5.4945    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5438    4.1043    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4426    3.1140    0.6691 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(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R))      
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     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.421   1.436   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     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.627   1.436   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  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.373   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -30.579   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -31.912   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -33.245   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -34.578   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -35.911   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -37.244   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -17.215  -2.873   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -22.754  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -24.087  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -25.420  -0.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -26.753  -1.433   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -28.086  -0.662   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -29.419  -1.433   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   41                                                       
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                                                       
CONECT   30   29   31                                                       
CONECT   31   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   40                                                       
CONECT   40   39                                                            
CONECT   41    6   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   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   52                                                  
CONECT   51   50   52                                                       
CONECT   52   50   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    HMDB0283244
HETATM    1  C1  UNL     1      13.392   5.795   1.751  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.953   5.495   0.368  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.544   4.104   0.338  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.443   3.114   0.669  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.965   1.693   0.662  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.525   1.289  -0.631  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.047   0.312  -1.330  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.903  -0.567  -1.029  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.951  -0.475  -2.153  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.739  -0.115  -2.116  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.871   0.317  -1.048  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.321   0.481   0.304  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.909  -0.195   1.336  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.901  -1.259   1.305  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.770  -0.909   2.178  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.554  -0.810   1.718  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.089  -1.011   0.341  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.086  -2.168   0.343  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.575  -2.420  -1.060  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.846  -1.276  -1.667  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.602  -0.847  -0.956  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.580  -1.891  -0.882  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.692  -3.064  -1.338  1.00  0.00           O  
HETATM   24  O2  UNL     1       0.354  -1.616  -0.262  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.640  -2.622  -0.184  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.859  -2.090   0.490  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.952  -3.186   0.547  1.00  0.00           C  
HETATM   28  O3  UNL     1      -3.358  -3.574  -0.703  1.00  0.00           O  
HETATM   29  P1  UNL     1      -4.546  -4.759  -0.527  1.00  0.00           P  
HETATM   30  O4  UNL     1      -5.689  -4.514  -1.508  1.00  0.00           O  
HETATM   31  O5  UNL     1      -5.227  -4.784   1.005  1.00  0.00           O  
HETATM   32  O6  UNL     1      -3.887  -6.261  -0.957  1.00  0.00           O  
HETATM   33  C26 UNL     1      -2.520  -6.311  -0.640  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.011  -7.671  -1.058  1.00  0.00           C  
HETATM   35  N1  UNL     1      -2.180  -7.903  -2.463  1.00  0.00           N  
HETATM   36  C28 UNL     1      -2.756  -8.684  -0.301  1.00  0.00           C  
HETATM   37  O7  UNL     1      -2.731  -8.653   0.957  1.00  0.00           O  
HETATM   38  O8  UNL     1      -3.500  -9.693  -0.896  1.00  0.00           O  
HETATM   39  O9  UNL     1      -2.436  -0.996  -0.194  1.00  0.00           O  
HETATM   40  C29 UNL     1      -2.810   0.198   0.413  1.00  0.00           C  
HETATM   41  O10 UNL     1      -2.615   0.278   1.648  1.00  0.00           O  
HETATM   42  C30 UNL     1      -3.410   1.310  -0.349  1.00  0.00           C  
HETATM   43  C31 UNL     1      -4.231   2.161   0.604  1.00  0.00           C  
HETATM   44  C32 UNL     1      -5.335   1.267   1.125  1.00  0.00           C  
HETATM   45  C33 UNL     1      -6.283   1.903   2.070  1.00  0.00           C  
HETATM   46  C34 UNL     1      -7.045   3.069   1.564  1.00  0.00           C  
HETATM   47  C35 UNL     1      -7.878   2.808   0.349  1.00  0.00           C  
HETATM   48  C36 UNL     1      -8.634   4.058  -0.048  1.00  0.00           C  
HETATM   49  C37 UNL     1      -9.458   3.900  -1.280  1.00  0.00           C  
HETATM   50  O11 UNL     1     -10.160   5.058  -1.620  1.00  0.00           O  
HETATM   51  C38 UNL     1     -10.950   4.014  -1.125  1.00  0.00           C  
HETATM   52  C39 UNL     1     -11.726   3.198  -2.150  1.00  0.00           C  
HETATM   53  C40 UNL     1     -11.376   1.801  -2.021  1.00  0.00           C  
HETATM   54  C41 UNL     1     -12.211   0.838  -1.778  1.00  0.00           C  
HETATM   55  C42 UNL     1     -13.653   1.055  -1.601  1.00  0.00           C  
HETATM   56  C43 UNL     1     -14.131   0.567  -0.254  1.00  0.00           C  
HETATM   57  C44 UNL     1     -13.516   1.228   0.923  1.00  0.00           C  
HETATM   58  C45 UNL     1     -13.782   2.712   0.993  1.00  0.00           C  
HETATM   59  C46 UNL     1     -13.083   3.221   2.233  1.00  0.00           C  
HETATM   60  H1  UNL     1      12.323   5.545   1.831  1.00  0.00           H  
HETATM   61  H2  UNL     1      13.925   5.169   2.515  1.00  0.00           H  
HETATM   62  H3  UNL     1      13.525   6.862   1.943  1.00  0.00           H  
HETATM   63  H4  UNL     1      13.147   5.519  -0.396  1.00  0.00           H  
HETATM   64  H5  UNL     1      14.689   6.268   0.066  1.00  0.00           H  
HETATM   65  H6  UNL     1      14.971   3.929  -0.670  1.00  0.00           H  
HETATM   66  H7  UNL     1      15.375   3.988   1.061  1.00  0.00           H  
HETATM   67  H8  UNL     1      13.120   3.332   1.709  1.00  0.00           H  
HETATM   68  H9  UNL     1      12.563   3.258   0.017  1.00  0.00           H  
HETATM   69  H10 UNL     1      14.875   1.742   1.377  1.00  0.00           H  
HETATM   70  H11 UNL     1      13.220   1.030   1.096  1.00  0.00           H  
HETATM   71  H12 UNL     1      15.415   1.854  -1.035  1.00  0.00           H  
HETATM   72  H13 UNL     1      14.559   0.093  -2.294  1.00  0.00           H  
HETATM   73  H14 UNL     1      12.521  -0.396  -0.042  1.00  0.00           H  
HETATM   74  H15 UNL     1      13.346  -1.632  -1.093  1.00  0.00           H  
HETATM   75  H16 UNL     1      12.368  -0.765  -3.181  1.00  0.00           H  
HETATM   76  H17 UNL     1      10.197  -0.132  -3.132  1.00  0.00           H  
HETATM   77  H18 UNL     1       8.914  -0.298  -1.052  1.00  0.00           H  
HETATM   78  H19 UNL     1       9.425   1.330  -1.433  1.00  0.00           H  
HETATM   79  H20 UNL     1      11.059   1.288   0.506  1.00  0.00           H  
HETATM   80  H21 UNL     1      10.336   0.025   2.331  1.00  0.00           H  
HETATM   81  H22 UNL     1       9.394  -2.168   1.812  1.00  0.00           H  
HETATM   82  H23 UNL     1       8.621  -1.646   0.329  1.00  0.00           H  
HETATM   83  H24 UNL     1       7.980  -0.732   3.229  1.00  0.00           H  
HETATM   84  H25 UNL     1       5.768  -0.542   2.447  1.00  0.00           H  
HETATM   85  H26 UNL     1       6.838  -1.129  -0.428  1.00  0.00           H  
HETATM   86  H27 UNL     1       5.517  -0.075   0.067  1.00  0.00           H  
HETATM   87  H28 UNL     1       5.587  -3.099   0.673  1.00  0.00           H  
HETATM   88  H29 UNL     1       4.284  -1.946   1.057  1.00  0.00           H  
HETATM   89  H30 UNL     1       5.460  -2.713  -1.671  1.00  0.00           H  
HETATM   90  H31 UNL     1       3.932  -3.309  -1.016  1.00  0.00           H  
HETATM   91  H32 UNL     1       3.623  -1.515  -2.729  1.00  0.00           H  
HETATM   92  H33 UNL     1       4.529  -0.400  -1.686  1.00  0.00           H  
HETATM   93  H34 UNL     1       2.170  -0.002  -1.558  1.00  0.00           H  
HETATM   94  H35 UNL     1       2.870  -0.391   0.019  1.00  0.00           H  
HETATM   95  H36 UNL     1      -0.863  -2.880  -1.261  1.00  0.00           H  
HETATM   96  H37 UNL     1      -0.254  -3.545   0.298  1.00  0.00           H  
HETATM   97  H38 UNL     1      -1.659  -1.817   1.535  1.00  0.00           H  
HETATM   98  H39 UNL     1      -3.773  -2.756   1.159  1.00  0.00           H  
HETATM   99  H40 UNL     1      -2.515  -4.025   1.122  1.00  0.00           H  
HETATM  100  H41 UNL     1      -4.678  -5.292   1.656  1.00  0.00           H  
HETATM  101  H42 UNL     1      -2.501  -6.330   0.487  1.00  0.00           H  
HETATM  102  H43 UNL     1      -1.962  -5.481  -1.074  1.00  0.00           H  
HETATM  103  H44 UNL     1      -0.922  -7.747  -0.821  1.00  0.00           H  
HETATM  104  H45 UNL     1      -2.838  -7.215  -2.906  1.00  0.00           H  
HETATM  105  H46 UNL     1      -1.280  -7.883  -3.004  1.00  0.00           H  
HETATM  106  H47 UNL     1      -4.239 -10.182  -0.428  1.00  0.00           H  
HETATM  107  H48 UNL     1      -2.586   1.885  -0.809  1.00  0.00           H  
HETATM  108  H49 UNL     1      -4.048   0.856  -1.140  1.00  0.00           H  
HETATM  109  H50 UNL     1      -4.582   3.088   0.155  1.00  0.00           H  
HETATM  110  H51 UNL     1      -3.539   2.430   1.437  1.00  0.00           H  
HETATM  111  H52 UNL     1      -5.850   0.735   0.279  1.00  0.00           H  
HETATM  112  H53 UNL     1      -4.847   0.439   1.679  1.00  0.00           H  
HETATM  113  H54 UNL     1      -6.979   1.091   2.417  1.00  0.00           H  
HETATM  114  H55 UNL     1      -5.722   2.191   2.984  1.00  0.00           H  
HETATM  115  H56 UNL     1      -7.715   3.417   2.377  1.00  0.00           H  
HETATM  116  H57 UNL     1      -6.354   3.908   1.345  1.00  0.00           H  
HETATM  117  H58 UNL     1      -7.295   2.492  -0.534  1.00  0.00           H  
HETATM  118  H59 UNL     1      -8.641   2.019   0.527  1.00  0.00           H  
HETATM  119  H60 UNL     1      -9.264   4.340   0.849  1.00  0.00           H  
HETATM  120  H61 UNL     1      -7.906   4.912  -0.139  1.00  0.00           H  
HETATM  121  H62 UNL     1      -9.046   3.267  -2.092  1.00  0.00           H  
HETATM  122  H63 UNL     1     -11.408   4.145  -0.154  1.00  0.00           H  
HETATM  123  H64 UNL     1     -12.771   3.484  -2.156  1.00  0.00           H  
HETATM  124  H65 UNL     1     -11.337   3.532  -3.168  1.00  0.00           H  
HETATM  125  H66 UNL     1     -10.301   1.535  -2.140  1.00  0.00           H  
HETATM  126  H67 UNL     1     -11.859  -0.226  -1.693  1.00  0.00           H  
HETATM  127  H68 UNL     1     -14.144   0.336  -2.339  1.00  0.00           H  
HETATM  128  H69 UNL     1     -14.048   2.024  -1.877  1.00  0.00           H  
HETATM  129  H70 UNL     1     -13.929  -0.536  -0.147  1.00  0.00           H  
HETATM  130  H71 UNL     1     -15.242   0.638  -0.167  1.00  0.00           H  
HETATM  131  H72 UNL     1     -14.025   0.792   1.834  1.00  0.00           H  
HETATM  132  H73 UNL     1     -12.459   0.976   1.041  1.00  0.00           H  
HETATM  133  H74 UNL     1     -13.574   3.261   0.082  1.00  0.00           H  
HETATM  134  H75 UNL     1     -14.885   2.892   1.196  1.00  0.00           H  
HETATM  135  H76 UNL     1     -12.197   2.567   2.446  1.00  0.00           H  
HETATM  136  H77 UNL     1     -13.739   3.158   3.126  1.00  0.00           H  
HETATM  137  H78 UNL     1     -12.703   4.245   2.121  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   91   92
CONECT   21   22   93   94
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   95   96
CONECT   26   27   39   97
CONECT   27   28   98   99
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  100
CONECT   32   33
CONECT   33   34  101  102
CONECT   34   35   36  103
CONECT   35  104  105
CONECT   36   37   37   38
CONECT   38  106
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43  107  108
CONECT   43   44  109  110
CONECT   44   45  111  112
CONECT   45   46  113  114
CONECT   46   47  115  116
CONECT   47   48  117  118
CONECT   48   49  119  120
CONECT   49   50   51  121
CONECT   50   51
CONECT   51   52  122
CONECT   52   53  123  124
CONECT   53   54   54  125
CONECT   54   55  126
CONECT   55   56  127  128
CONECT   56   57  129  130
CONECT   57   58  131  132
CONECT   58   59  133  134
CONECT   59  135  136  137
END

HMDB0283244
     RDKit          3D
PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R))
137137  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-({[(2R)-3-[(7Z,10Z,13Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₆H₇₈NO₁₁P

Average Molecular Weight

852.1

Monoisotopic Molecular Weight

851.531249334

IUPAC Name

(2S)-2-amino-3-({[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCC1OC1C\C=C/CCCCC

InChI Identifier

InChI=1S/C46H78NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-44(48)54-37-40(38-55-59(52,53)56-39-41(47)46(50)51)57-45(49)36-32-28-24-26-30-34-43-42(58-43)33-29-25-10-8-6-4-2/h11-12,14-15,17-18,20-21,25,29,40-43H,3-10,13,16,19,22-24,26-28,30-39,47H2,1-2H3,(H,50,51)(H,52,53)/b12-11-,15-14-,18-17-,21-20-,29-25-/t40-,41+,42?,43?/m1/s1

InChI Key

JVYRSEDLLGDQHM-AIWLVSEBSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0283244)

golgi apparatus membrane (HMDB: HMDB0283244)
cell membrane (HMDB: HMDB0283244)

Cell

All cells and tissues (HMDB: HMDB0283244)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0283244)

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	4.84	ALOGPS
logP	9.94	ChemAxon
logS	-7.1	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	42	ChemAxon
Refractivity	238.75 m³·mol⁻¹	ChemAxon
Polarizability	99.06 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]+	295.349	32859911
AllCCS	[M+H-H2O]+	295.43	32859911
AllCCS	[M+Na]+	295.204	32859911
AllCCS	[M+NH4]+	295.241	32859911
AllCCS	[M-H]-	290.008	32859911
AllCCS	[M+Na-2H]-	297.256	32859911
AllCCS	[M+HCOO]-	305.187	32859911
DeepCCS	[M+H]+	291.413	30932474
DeepCCS	[M-H]-	289.588	30932474
DeepCCS	[M-2H]-	322.831	30932474
DeepCCS	[M+Na]+	297.019	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(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 10V, Negative-QTOF	splash10-0udi-0000000090-b773f994b4f1d91b46f5	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 20V, Negative-QTOF	splash10-0udi-0000000190-e8cac776d7b4b8dcabb6	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 40V, Negative-QTOF	splash10-0hha-0033900530-d68dab04a25095468a50	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 10V, Positive-QTOF	splash10-0udi-0000001090-5cfb41a8b5b14bde83d5	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 20V, Positive-QTOF	splash10-0gb9-0003069160-ad04e472eb10eaa57d1f	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 40V, Positive-QTOF	splash10-014i-0003069110-221ac3761ecb68058a92	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 10V, Positive-QTOF	splash10-0bmi-0000009990-01571eba1dbc2c4110c0	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 20V, Positive-QTOF	splash10-0bmo-0900009990-04fa2c1a92514653a59f	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 40V, Positive-QTOF	splash10-0bmo-0900009990-04fa2c1a92514653a59f	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 10V, Positive-QTOF	splash10-00dr-0000001690-855e0ef8d55113777c9a	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 20V, Positive-QTOF	splash10-00di-0000000290-3290173acc0d0faf224d	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) 40V, Positive-QTOF	splash10-0a4i-0090003310-98a7c6b2a8ffcb4739b8	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(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)) (HMDB0283244)

MOL for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

3D MOL for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

3D SDF for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

3D-SDF for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

PDB for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

3D PDB for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

SMILES for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

INCHI for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

Structure for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

3D Structure for HMDB0283244 (PS(22:4(7Z,10Z,13Z,16Z)/18:1(12Z)-O(9S,10R)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra