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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 15:49:18 UTC

Update Date

2022-11-30 20:02:57 UTC

HMDB ID

HMDB0281010

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))

Description

PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 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(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)), in particular, consists of one chain of one pentadecanoyl at the C-1 position and one chain of 20-Hydroxyeicosatetraenoyl 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(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))
  Mrv1652309132117492D          

 55 54  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
   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7956    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097    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
  -17.5212    0.4166    0.0000 O   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 34  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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  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  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0281010
     RDKit          3D
PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))
126125  0  0  0  0  0  0  0  0999 V2000
   13.4993   -6.7926   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770   -5.5759   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3723   -4.5586   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862   -3.3754   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.3109   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -2.7857   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227   -3.2962   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6370   -2.2998    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9672   -1.0822    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -1.3737   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651   -2.0449    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -1.2479    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    0.0783    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.0480    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    1.2952   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    2.3002    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    1.3997   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    2.4611   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.2112   -0.6670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8957    4.1623    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    4.8740   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    5.9828    0.5510 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1661    6.0155    1.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    5.6474    0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    7.5402   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    8.1780    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    9.5535   -0.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9901    9.4681   -1.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   10.3324    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   10.7987   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   10.5529    1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    2.3991   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    2.5205   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    3.4017   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    1.6919    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    2.0808   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    1.2272   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288   -0.1754   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -1.0716    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -0.7527    1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -1.5489    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6934   -1.0217    2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9572    0.3771    3.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328    1.0182    2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8091    0.5136    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8568   -0.8345    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.7549   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5507   -1.1944   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8161   -1.7902   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8066   -3.2216   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6112   -3.9574   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5113   -5.3587   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7324   -6.1924   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9292   -6.2926    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5915   -6.9219   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0283   -6.7856   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   -7.6811   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907   -5.0419    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -5.8277    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4495   -5.0192   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9850   -4.2610   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0668   -2.9207    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6341   -3.7145    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1384   -1.4719   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662   -1.9681   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -3.5463   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4602   -1.8958   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -3.6228   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165   -4.1905    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -2.8033    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007   -1.9725    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407   -0.4435   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -0.4466    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -2.0455   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -0.4153   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562   -3.0154    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -2.2610   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -1.0913    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -1.8425    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.6659    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    0.6318    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.5515   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.6495    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    3.2093   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    2.1879   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    3.9130   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    3.7208    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    4.9373    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    5.0687    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    7.5554    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    8.2287    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   10.0236    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    8.4754   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    9.8662   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   11.4548    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    1.7972    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    0.6169   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    3.1629   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    1.9405   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    1.5112    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756    1.5021   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -0.4766   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -2.1251    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863    0.2681    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476   -1.2523    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631   -2.6562    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4896   -1.7220    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464    1.0345    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1188    0.5789    4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2069    2.1118    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5826    1.2169    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1204   -1.5682    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8423   -1.2594    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7085   -0.3160   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3711   -1.1233   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6667   -1.2816   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0658   -1.9155    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7176   -3.7390   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7738   -3.1959   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6382   -3.9286    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6952   -3.4204   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6542   -5.8678   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3430   -5.3559   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6040   -7.2034   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6488   -5.7644   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7568   -7.2242    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  6
 20 87  1  0
 20 88  1  0
 24 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  1
 28 93  1  0
 28 94  1  0
 31 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 45111  1  0
 46112  1  0
 46113  1  0
 47114  1  0
 48115  1  0
 49116  1  0
 49117  1  0
 50118  1  0
 50119  1  0
 51120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 53124  1  0
 53125  1  0
 54126  1  0
M  END

PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))
  Mrv1652309132117492D          

 55 54  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
   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7956    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097    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
  -17.5212    0.4166    0.0000 O   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 34  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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  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  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0281010

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72NO11P/c1-2-3-4-5-6-7-8-16-19-22-25-28-31-39(44)50-34-37(35-51-54(48,49)52-36-38(42)41(46)47)53-40(45)32-29-26-23-20-17-14-12-10-9-11-13-15-18-21-24-27-30-33-43/h9,11-12,14-15,18,20,23,37-38,43H,2-8,10,13,16-17,19,21-22,24-36,42H2,1H3,(H,46,47)(H,48,49)/b11-9-,14-12-,18-15-,23-20-/t37-,38+/m1/s1

> <INCHI_KEY>
AOOYZZXEWOABQX-BIILIQAISA-N

> <FORMULA>
C41H72NO11P

> <MOLECULAR_WEIGHT>
785.997

> <EXACT_MASS>
785.48429914

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
92.10656674195191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
7.9428040022684145

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178425332108676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4681551398972585

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467851921

> <JCHEM_POLAR_SURFACE_AREA>
191.90999999999997

> <JCHEM_REFRACTIVITY>
217.0319

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0281010
     RDKit          3D
PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))
126125  0  0  0  0  0  0  0  0999 V2000
   13.4993   -6.7926   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770   -5.5759   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3723   -4.5586   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862   -3.3754   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.3109   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -2.7857   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227   -3.2962   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6370   -2.2998    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9672   -1.0822    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -1.3737   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651   -2.0449    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -1.2479    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    0.0783    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.0480    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    1.2952   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    2.3002    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    1.3997   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    2.4611   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.2112   -0.6670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8957    4.1623    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    4.8740   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    5.9828    0.5510 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1661    6.0155    1.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    5.6474    0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    7.5402   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    8.1780    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    9.5535   -0.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9901    9.4681   -1.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   10.3324    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   10.7987   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   10.5529    1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    2.3991   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    2.5205   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    3.4017   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    1.6919    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    2.0808   -0.5994 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(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))               
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     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.086   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.419   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.752   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -27.085   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.089  -1.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.629  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -21.835  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -24.501  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -26.041  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -27.374  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -28.707  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -30.040  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -31.373  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -32.706  -0.662   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -32.706   0.778   0.000  0.00  0.00           O+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   34                                                       
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                                                            
CONECT   34    6   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

COMPND    HMDB0281010
HETATM    1  C1  UNL     1      13.499  -6.793  -1.143  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.177  -5.576  -0.315  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.372  -4.559  -1.096  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.086  -3.375  -0.200  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.283  -2.311  -0.902  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.960  -2.786  -1.389  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.023  -3.296  -0.358  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.637  -2.300   0.704  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.967  -1.082   0.148  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.711  -1.374  -0.606  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.665  -2.045   0.231  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.215  -1.248   1.419  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.632   0.078   1.058  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.425  -0.048   0.139  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.870   1.295  -0.183  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.319   2.300   0.368  1.00  0.00           O  
HETATM   17  O2  UNL     1       1.876   1.400  -1.082  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.164   2.461  -1.573  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.249   3.211  -0.667  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.896   4.162   0.297  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.862   4.874  -0.406  1.00  0.00           O  
HETATM   22  P1  UNL     1       2.670   5.983   0.551  1.00  0.00           P  
HETATM   23  O4  UNL     1       2.166   6.016   1.964  1.00  0.00           O  
HETATM   24  O5  UNL     1       4.335   5.647   0.555  1.00  0.00           O  
HETATM   25  O6  UNL     1       2.476   7.540  -0.102  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.386   8.178   0.517  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.230   9.553  -0.079  1.00  0.00           C  
HETATM   28  N1  UNL     1       0.990   9.468  -1.492  1.00  0.00           N  
HETATM   29  C21 UNL     1       2.464  10.332   0.157  1.00  0.00           C  
HETATM   30  O7  UNL     1       3.141  10.799  -0.782  1.00  0.00           O  
HETATM   31  O8  UNL     1       2.884  10.553   1.458  1.00  0.00           O  
HETATM   32  O9  UNL     1      -0.751   2.399  -0.105  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.060   2.521  -0.463  1.00  0.00           C  
HETATM   34  O10 UNL     1      -2.359   3.402  -1.324  1.00  0.00           O  
HETATM   35  C23 UNL     1      -3.168   1.692   0.078  1.00  0.00           C  
HETATM   36  C24 UNL     1      -4.463   2.081  -0.599  1.00  0.00           C  
HETATM   37  C25 UNL     1      -5.614   1.227  -0.086  1.00  0.00           C  
HETATM   38  C26 UNL     1      -5.329  -0.175  -0.357  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.249  -1.072   0.583  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.440  -0.753   1.998  1.00  0.00           C  
HETATM   41  C29 UNL     1      -6.599  -1.549   2.471  1.00  0.00           C  
HETATM   42  C30 UNL     1      -7.693  -1.022   2.959  1.00  0.00           C  
HETATM   43  C31 UNL     1      -7.957   0.377   3.121  1.00  0.00           C  
HETATM   44  C32 UNL     1      -9.033   1.018   2.393  1.00  0.00           C  
HETATM   45  C33 UNL     1      -9.809   0.514   1.495  1.00  0.00           C  
HETATM   46  C34 UNL     1      -9.857  -0.834   0.921  1.00  0.00           C  
HETATM   47  C35 UNL     1      -9.646  -0.755  -0.570  1.00  0.00           C  
HETATM   48  C36 UNL     1     -10.551  -1.194  -1.389  1.00  0.00           C  
HETATM   49  C37 UNL     1     -11.816  -1.790  -0.987  1.00  0.00           C  
HETATM   50  C38 UNL     1     -11.807  -3.222  -1.578  1.00  0.00           C  
HETATM   51  C39 UNL     1     -10.611  -3.957  -1.001  1.00  0.00           C  
HETATM   52  C40 UNL     1     -10.511  -5.359  -1.526  1.00  0.00           C  
HETATM   53  C41 UNL     1     -11.732  -6.192  -1.197  1.00  0.00           C  
HETATM   54  O11 UNL     1     -11.929  -6.293   0.172  1.00  0.00           O  
HETATM   55  H1  UNL     1      14.591  -6.922  -1.152  1.00  0.00           H  
HETATM   56  H2  UNL     1      13.028  -6.786  -2.145  1.00  0.00           H  
HETATM   57  H3  UNL     1      13.081  -7.681  -0.589  1.00  0.00           H  
HETATM   58  H4  UNL     1      14.091  -5.042   0.045  1.00  0.00           H  
HETATM   59  H5  UNL     1      12.572  -5.828   0.595  1.00  0.00           H  
HETATM   60  H6  UNL     1      11.449  -5.019  -1.493  1.00  0.00           H  
HETATM   61  H7  UNL     1      12.985  -4.261  -1.978  1.00  0.00           H  
HETATM   62  H8  UNL     1      13.067  -2.921   0.060  1.00  0.00           H  
HETATM   63  H9  UNL     1      11.634  -3.715   0.753  1.00  0.00           H  
HETATM   64  H10 UNL     1      11.138  -1.472  -0.218  1.00  0.00           H  
HETATM   65  H11 UNL     1      11.866  -1.968  -1.776  1.00  0.00           H  
HETATM   66  H12 UNL     1      10.020  -3.546  -2.198  1.00  0.00           H  
HETATM   67  H13 UNL     1       9.460  -1.896  -1.873  1.00  0.00           H  
HETATM   68  H14 UNL     1       8.097  -3.623  -0.863  1.00  0.00           H  
HETATM   69  H15 UNL     1       9.417  -4.191   0.171  1.00  0.00           H  
HETATM   70  H16 UNL     1       7.931  -2.803   1.393  1.00  0.00           H  
HETATM   71  H17 UNL     1       9.501  -1.972   1.317  1.00  0.00           H  
HETATM   72  H18 UNL     1       8.641  -0.444  -0.450  1.00  0.00           H  
HETATM   73  H19 UNL     1       7.686  -0.447   1.036  1.00  0.00           H  
HETATM   74  H20 UNL     1       6.951  -2.046  -1.458  1.00  0.00           H  
HETATM   75  H21 UNL     1       6.302  -0.415  -1.000  1.00  0.00           H  
HETATM   76  H22 UNL     1       6.056  -3.015   0.637  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.788  -2.261  -0.439  1.00  0.00           H  
HETATM   78  H24 UNL     1       6.034  -1.091   2.140  1.00  0.00           H  
HETATM   79  H25 UNL     1       4.428  -1.842   1.948  1.00  0.00           H  
HETATM   80  H26 UNL     1       5.444   0.666   0.546  1.00  0.00           H  
HETATM   81  H27 UNL     1       4.325   0.632   1.949  1.00  0.00           H  
HETATM   82  H28 UNL     1       3.757  -0.551  -0.776  1.00  0.00           H  
HETATM   83  H29 UNL     1       2.627  -0.649   0.600  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.934   3.209  -1.962  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.589   2.188  -2.501  1.00  0.00           H  
HETATM   86  H32 UNL     1      -0.321   3.913  -1.387  1.00  0.00           H  
HETATM   87  H33 UNL     1       1.257   3.721   1.229  1.00  0.00           H  
HETATM   88  H34 UNL     1       0.094   4.937   0.542  1.00  0.00           H  
HETATM   89  H35 UNL     1       4.507   5.069   1.328  1.00  0.00           H  
HETATM   90  H36 UNL     1       0.488   7.555   0.319  1.00  0.00           H  
HETATM   91  H37 UNL     1       1.548   8.229   1.608  1.00  0.00           H  
HETATM   92  H38 UNL     1       0.336  10.024   0.395  1.00  0.00           H  
HETATM   93  H39 UNL     1       0.858   8.475  -1.760  1.00  0.00           H  
HETATM   94  H40 UNL     1       1.806   9.866  -2.024  1.00  0.00           H  
HETATM   95  H41 UNL     1       2.738  11.455   1.869  1.00  0.00           H  
HETATM   96  H42 UNL     1      -3.281   1.797   1.178  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.012   0.617  -0.139  1.00  0.00           H  
HETATM   98  H44 UNL     1      -4.658   3.163  -0.454  1.00  0.00           H  
HETATM   99  H45 UNL     1      -4.312   1.940  -1.689  1.00  0.00           H  
HETATM  100  H46 UNL     1      -5.953   1.511   0.895  1.00  0.00           H  
HETATM  101  H47 UNL     1      -6.476   1.502  -0.778  1.00  0.00           H  
HETATM  102  H48 UNL     1      -5.177  -0.477  -1.417  1.00  0.00           H  
HETATM  103  H49 UNL     1      -5.033  -2.125   0.351  1.00  0.00           H  
HETATM  104  H50 UNL     1      -5.386   0.268   2.313  1.00  0.00           H  
HETATM  105  H51 UNL     1      -4.548  -1.252   2.528  1.00  0.00           H  
HETATM  106  H52 UNL     1      -6.563  -2.656   2.420  1.00  0.00           H  
HETATM  107  H53 UNL     1      -8.490  -1.722   3.330  1.00  0.00           H  
HETATM  108  H54 UNL     1      -7.046   1.035   2.966  1.00  0.00           H  
HETATM  109  H55 UNL     1      -8.119   0.579   4.269  1.00  0.00           H  
HETATM  110  H56 UNL     1      -9.207   2.112   2.658  1.00  0.00           H  
HETATM  111  H57 UNL     1     -10.583   1.217   1.073  1.00  0.00           H  
HETATM  112  H58 UNL     1      -9.120  -1.568   1.246  1.00  0.00           H  
HETATM  113  H59 UNL     1     -10.842  -1.259   1.189  1.00  0.00           H  
HETATM  114  H60 UNL     1      -8.708  -0.316  -0.928  1.00  0.00           H  
HETATM  115  H61 UNL     1     -10.371  -1.123  -2.494  1.00  0.00           H  
HETATM  116  H62 UNL     1     -12.667  -1.282  -1.557  1.00  0.00           H  
HETATM  117  H63 UNL     1     -12.066  -1.916   0.044  1.00  0.00           H  
HETATM  118  H64 UNL     1     -12.718  -3.739  -1.231  1.00  0.00           H  
HETATM  119  H65 UNL     1     -11.774  -3.196  -2.672  1.00  0.00           H  
HETATM  120  H66 UNL     1     -10.638  -3.929   0.090  1.00  0.00           H  
HETATM  121  H67 UNL     1      -9.695  -3.420  -1.350  1.00  0.00           H  
HETATM  122  H68 UNL     1      -9.654  -5.868  -1.054  1.00  0.00           H  
HETATM  123  H69 UNL     1     -10.343  -5.356  -2.616  1.00  0.00           H  
HETATM  124  H70 UNL     1     -11.604  -7.203  -1.633  1.00  0.00           H  
HETATM  125  H71 UNL     1     -12.649  -5.764  -1.632  1.00  0.00           H  
HETATM  126  H72 UNL     1     -11.757  -7.224   0.457  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   84   85
CONECT   19   20   32   86
CONECT   20   21   87   88
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   89
CONECT   25   26
CONECT   26   27   90   91
CONECT   27   28   29   92
CONECT   28   93   94
CONECT   29   30   30   31
CONECT   31   95
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39   39  102
CONECT   39   40  103
CONECT   40   41  104  105
CONECT   41   42   42  106
CONECT   42   43  107
CONECT   43   44  108  109
CONECT   44   45   45  110
CONECT   45   46  111
CONECT   46   47  112  113
CONECT   47   48   48  114
CONECT   48   49  115
CONECT   49   50  116  117
CONECT   50   51  118  119
CONECT   51   52  120  121
CONECT   52   53  122  123
CONECT   53   54  124  125
CONECT   54  126
END

HMDB0281010
     RDKit          3D
PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))
126125  0  0  0  0  0  0  0  0999 V2000
   13.4993   -6.7926   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770   -5.5759   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3723   -4.5586   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862   -3.3754   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.3109   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -2.7857   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227   -3.2962   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6370   -2.2998    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9672   -1.0822    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -1.3737   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651   -2.0449    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -1.2479    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    0.0783    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.0480    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    1.2952   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    2.3002    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    1.3997   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    2.4611   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.2112   -0.6670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8957    4.1623    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    4.8740   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    5.9828    0.5510 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1661    6.0155    1.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    5.6474    0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    7.5402   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    8.1780    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    9.5535   -0.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9901    9.4681   -1.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   10.3324    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   10.7987   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   10.5529    1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    2.3991   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    2.5205   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    3.4017   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    1.6919    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    2.0808   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    1.2272   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288   -0.1754   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -1.0716    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -0.7527    1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -1.5489    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6934   -1.0217    2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9572    0.3771    3.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328    1.0182    2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8091    0.5136    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8568   -0.8345    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.7549   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5507   -1.1944   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8161   -1.7902   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8066   -3.2216   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6112   -3.9574   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5113   -5.3587   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7324   -6.1924   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9292   -6.2926    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5915   -6.9219   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0283   -6.7856   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   -7.6811   -0.5886 H   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)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₁H₇₂NO₁₁P

Average Molecular Weight

785.997

Monoisotopic Molecular Weight

785.48429914

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-2-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-2-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H72NO11P/c1-2-3-4-5-6-7-8-16-19-22-25-28-31-39(44)50-34-37(35-51-54(48,49)52-36-38(42)41(46)47)53-40(45)32-29-26-23-20-17-14-12-10-9-11-13-15-18-21-24-27-30-33-43/h9,11-12,14-15,18,20,23,37-38,43H,2-8,10,13,16-17,19,21-22,24-36,42H2,1H3,(H,46,47)(H,48,49)/b11-9-,14-12-,18-15-,23-20-/t37-,38+/m1/s1

InChI Key

AOOYZZXEWOABQX-BIILIQAISA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0281010)

golgi apparatus membrane (HMDB: HMDB0281010)
cell membrane (HMDB: HMDB0281010)

Cell

All cells and tissues (HMDB: HMDB0281010)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0281010)

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	4.05	ALOGPS
logP	7.94	ChemAxon
logS	-6.9	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	4	ChemAxon
Polar Surface Area	191.91 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	217.03 m³·mol⁻¹	ChemAxon
Polarizability	92.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	285.905	32859911
AllCCS	[M+H-H2O]+	285.821	32859911
AllCCS	[M+Na]+	285.953	32859911
AllCCS	[M+NH4]+	285.947	32859911
AllCCS	[M-H]-	280.267	32859911
AllCCS	[M+Na-2H]-	287.032	32859911
AllCCS	[M+HCOO]-	294.483	32859911
DeepCCS	[M+H]+	271.681	30932474
DeepCCS	[M-H]-	269.857	30932474
DeepCCS	[M-2H]-	303.098	30932474
DeepCCS	[M+Na]+	277.287	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))	[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO	5464.5	Standard polar	33892256
PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))	[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO	4819.9	Standard non polar	33892256
PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20))	[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO	5674.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 10V, Negative-QTOF	splash10-001i-0000000900-a198de2c3fa56be74ef4	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 20V, Negative-QTOF	splash10-001i-0000001900-f1014708049c9d641bd2	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 40V, Negative-QTOF	splash10-05pn-0139505300-7b147abe244021cf20a3	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 10V, Positive-QTOF	splash10-14i6-0000004900-eecd5d5131a64562cc54	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 20V, Positive-QTOF	splash10-0k96-0400004900-5892dc368c8d203f2d43	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 40V, Positive-QTOF	splash10-0k96-0400004900-5892dc368c8d203f2d43	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 10V, Positive-QTOF	splash10-000i-0000001900-091a4e581c813b19222b	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 20V, Positive-QTOF	splash10-0udr-0011229500-fc0718a126a2aa617930	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 40V, Positive-QTOF	splash10-0udi-0011229100-e7427a6292657b17c384	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 10V, Positive-QTOF	splash10-0ab9-0000001690-ee4d04d1968ad929775f	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 20V, Positive-QTOF	splash10-0a4i-0000000290-84a89dc9188a91289b91	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) 40V, Positive-QTOF	splash10-0a4i-0090003310-af50c63916175289bb50	2021-09-28	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(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)) (HMDB0281010)

MOL for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

3D MOL for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

3D SDF for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

3D-SDF for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

PDB for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

3D PDB for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

SMILES for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

INCHI for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

Structure for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

3D Structure for HMDB0281010 (PS(15:0/20:4(5Z,8Z,11Z,14Z)-OH(20)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra