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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 15:40:17 UTC

Update Date

2022-11-30 20:02:55 UTC

HMDB ID

HMDB0280942

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))

Description

PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 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(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)), in particular, consists of one chain of one 9Z-tetradecenoyl at the C-1 position and one chain of Lipoxin A4 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(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309132117402D          

 56 55  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
  -11.0500    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7641    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4782    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1923    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    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  2  0  0  0  0  0  0  0  0  0
   -6.3660   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0801    0.4166    0.0000 O   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
   -9.9366   -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
  -11.4757   -0.7679    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  1  0  0  0  0  0  0  0  0  0
  -13.6180    0.4166    0.0000 O   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
  -16.4745   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1886   -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 33  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  2  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
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0280942
     RDKit          3D
PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
123122  0  0  0  0  0  0  0  0999 V2000
   12.4621    7.4353    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480    6.5763   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358    5.6284   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4063    4.7438    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5832    3.9760    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    2.6801    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475    1.7467    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3000    0.8810   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2233   -0.0926    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    0.5303    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -0.5127    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -1.3087   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -2.3804   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -1.9621    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -2.0598    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -1.4778   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -1.0963    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -2.2688    0.7145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9953   -3.2235   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -4.3976   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -5.5483   -1.2096 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9149   -6.8290   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -5.9449   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -4.9346   -2.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -5.6480   -3.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -5.0045   -5.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2036   -5.6806   -6.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -5.0668   -4.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -4.4705   -3.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -5.7784   -5.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.0756    1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.5734    2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -3.2647    3.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.3716    2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -3.2341    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -2.9438    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -1.5334    0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6548   -0.5510    1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.3304    0.9316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1255   -1.3321    2.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    0.0465    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    0.4298    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    1.7663   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064    2.1196   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    3.4328   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8738    3.7781   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9354    2.8884   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2222    3.2609   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2538    2.2893    0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0567    1.8842    1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6342    2.8488    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7010    1.8727    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0529    2.4802    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1753    1.5488    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1225    1.1751    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8376    8.4175    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    6.9568    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6049    7.5220    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8877    6.0200   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6696    7.2661   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9995    6.1687    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    4.9834   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7752    5.4686    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964    4.2082    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4774    4.5866    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6832    2.2343    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.3048    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9354    1.0450    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1920    0.2915   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9832    1.5076   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6850   -0.7904    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431   -0.6974   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1133    1.1734    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420    1.1170   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998   -1.1433    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.0067    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412   -0.6831   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363   -1.8694   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949   -3.1702    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -2.9146   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -0.6382   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.2956    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -2.8355    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -3.3260   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -2.7226   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -6.8808   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -5.5926   -3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -6.6947   -3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -3.9395   -5.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -5.6610   -6.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -5.1009   -7.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -6.5727   -5.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -1.3125    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -2.7518    4.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -4.2821    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -3.1660    2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -3.6271    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -3.1979    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.4641   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    0.1764    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -2.0625    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489   -0.7275    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    0.7696    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3586   -0.2379    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831    2.4486   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9396    1.4023    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8203    4.1363   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1599    4.7869   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7741    1.8791    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4640    4.2551   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1808    1.3754   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3113    1.2331    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7262    3.7825    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7667    3.0057   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5968    0.9071   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5502    1.6938    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1529    3.4004    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1992    2.7038   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2149    0.6750    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1307    2.1188    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1414    0.0679    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0242    1.5364    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2591    1.6020    2.7103 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  1
 19 84  1  0
 19 85  1  0
 23 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  6
 27 90  1  0
 27 91  1  0
 30 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  6
 38100  1  0
 39101  1  6
 40102  1  0
 41103  1  0
 42104  1  0
 43105  1  0
 44106  1  0
 45107  1  0
 46108  1  0
 47109  1  0
 48110  1  0
 49111  1  6
 50112  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 53117  1  0
 53118  1  0
 54119  1  0
 54120  1  0
 55121  1  0
 55122  1  0
 55123  1  0
M  END

PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309132117402D          

 56 55  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
  -11.0500    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7641    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4782    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1923    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    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  2  0  0  0  0  0  0  0  0  0
   -6.3660   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0801    0.4166    0.0000 O   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
   -9.9366   -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
  -11.4757   -0.7679    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  1  0  0  0  0  0  0  0  0  0
  -13.6180    0.4166    0.0000 O   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
  -16.4745   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1886   -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 33  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  2  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
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0280942

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68NO13P/c1-3-5-7-8-9-10-11-12-13-18-22-28-38(45)51-30-34(31-52-55(49,50)53-32-35(41)40(47)48)54-39(46)29-23-27-37(44)36(43)26-21-17-15-14-16-20-25-33(42)24-19-6-4-2/h8-9,14-17,20-21,25-26,33-37,42-44H,3-7,10-13,18-19,22-24,27-32,41H2,1-2H3,(H,47,48)(H,49,50)/b9-8-,16-14-,17-15+,25-20+,26-21+/t33-,34+,35-,36-,37-/m0/s1

> <INCHI_KEY>
IZIVSXPQZNLNFF-QDBZYNNDSA-N

> <FORMULA>
C40H68NO13P

> <MOLECULAR_WEIGHT>
801.952

> <EXACT_MASS>
801.442828252

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
89.9483970573973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(9Z)-tetradec-9-enoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
5.036397664686249

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784724652866645

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4683498145306118

> <JCHEM_PKA_STRONGEST_BASIC>
9.376581767679005

> <JCHEM_POLAR_SURFACE_AREA>
232.36999999999995

> <JCHEM_REFRACTIVITY>
216.01130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-3-[(9Z)-tetradec-9-enoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0280942
     RDKit          3D
PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
123122  0  0  0  0  0  0  0  0999 V2000
   12.4621    7.4353    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480    6.5763   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358    5.6284   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4063    4.7438    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5832    3.9760    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    2.6801    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475    1.7467    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3000    0.8810   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2233   -0.0926    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    0.5303    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -0.5127    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -1.3087   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -2.3804   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -1.9621    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -2.0598    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -1.4778   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -1.0963    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -2.2688    0.7145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9953   -3.2235   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -4.3976   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -5.5483   -1.2096 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9149   -6.8290   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -5.9449   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -4.9346   -2.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -5.6480   -3.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -5.0045   -5.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2036   -5.6806   -6.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -5.0668   -4.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -4.4705   -3.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -5.7784   -5.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.0756    1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.5734    2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -3.2647    3.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.3716    2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -3.2341    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2997    6.9568    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1040   -0.2956    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -2.8355    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -3.3260   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -2.7226   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -6.8808   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -5.5926   -3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -6.6947   -3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1607   -5.6610   -6.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8380   -2.7518    4.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8203    4.1363   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1599    4.7869   -0.8337 H   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(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))   
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     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.293   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.626   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.959   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -11.883  -2.873   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -13.216   0.778   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -21.421  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -22.754  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -24.087  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -25.420  -0.662   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -25.420   0.778   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -26.753  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -28.086  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -29.419  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -30.752  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -32.085  -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   33                                                       
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                                                            
CONECT   33    6   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

COMPND    HMDB0280942
HETATM    1  C1  UNL     1      12.462   7.435   0.770  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.048   6.576  -0.402  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.936   5.628  -0.029  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.406   4.744   1.099  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.583   3.976   0.702  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.731   2.680   0.630  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.647   1.747   0.963  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.300   0.881  -0.242  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.223  -0.093   0.148  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.966   0.530   0.628  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.933  -0.513   0.982  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.593  -1.309  -0.219  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.570  -2.380  -0.046  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.251  -1.962   0.423  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.043  -2.060   1.680  1.00  0.00           O  
HETATM   16  O2  UNL     1       4.205  -1.478  -0.332  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.934  -1.096   0.145  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.238  -2.269   0.715  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.995  -3.223  -0.503  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.452  -4.398  -0.036  1.00  0.00           O  
HETATM   21  P1  UNL     1       1.137  -5.548  -1.210  1.00  0.00           P  
HETATM   22  O4  UNL     1       1.915  -6.829  -0.968  1.00  0.00           O  
HETATM   23  O5  UNL     1      -0.496  -5.945  -1.216  1.00  0.00           O  
HETATM   24  O6  UNL     1       1.672  -4.935  -2.686  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.137  -5.648  -3.750  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.699  -5.004  -5.023  1.00  0.00           C  
HETATM   27  N1  UNL     1       1.204  -5.681  -6.199  1.00  0.00           N  
HETATM   28  C20 UNL     1       3.167  -5.067  -4.893  1.00  0.00           C  
HETATM   29  O7  UNL     1       3.724  -4.471  -3.949  1.00  0.00           O  
HETATM   30  O8  UNL     1       3.908  -5.778  -5.807  1.00  0.00           O  
HETATM   31  O9  UNL     1       0.963  -2.076   1.240  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.484  -2.573   2.442  1.00  0.00           C  
HETATM   33  O10 UNL     1       1.313  -3.265   3.092  1.00  0.00           O  
HETATM   34  C22 UNL     1      -0.859  -2.372   2.995  1.00  0.00           C  
HETATM   35  C23 UNL     1      -1.904  -3.234   2.324  1.00  0.00           C  
HETATM   36  C24 UNL     1      -2.047  -2.944   0.854  1.00  0.00           C  
HETATM   37  C25 UNL     1      -2.487  -1.533   0.545  1.00  0.00           C  
HETATM   38  O11 UNL     1      -1.655  -0.551   1.005  1.00  0.00           O  
HETATM   39  C26 UNL     1      -3.925  -1.330   0.932  1.00  0.00           C  
HETATM   40  O12 UNL     1      -4.126  -1.332   2.313  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.307   0.046   0.467  1.00  0.00           C  
HETATM   42  C28 UNL     1      -5.586   0.430   0.435  1.00  0.00           C  
HETATM   43  C29 UNL     1      -5.914   1.766  -0.017  1.00  0.00           C  
HETATM   44  C30 UNL     1      -7.206   2.120  -0.037  1.00  0.00           C  
HETATM   45  C31 UNL     1      -7.620   3.433  -0.473  1.00  0.00           C  
HETATM   46  C32 UNL     1      -8.874   3.778  -0.498  1.00  0.00           C  
HETATM   47  C33 UNL     1      -9.935   2.888  -0.098  1.00  0.00           C  
HETATM   48  C34 UNL     1     -11.222   3.261  -0.127  1.00  0.00           C  
HETATM   49  C35 UNL     1     -12.254   2.289   0.298  1.00  0.00           C  
HETATM   50  O13 UNL     1     -12.057   1.884   1.597  1.00  0.00           O  
HETATM   51  C36 UNL     1     -13.634   2.849   0.098  1.00  0.00           C  
HETATM   52  C37 UNL     1     -14.701   1.873   0.527  1.00  0.00           C  
HETATM   53  C38 UNL     1     -16.053   2.480   0.304  1.00  0.00           C  
HETATM   54  C39 UNL     1     -17.175   1.549   0.718  1.00  0.00           C  
HETATM   55  C40 UNL     1     -17.123   1.175   2.167  1.00  0.00           C  
HETATM   56  H1  UNL     1      12.838   8.418   0.404  1.00  0.00           H  
HETATM   57  H2  UNL     1      13.300   6.957   1.289  1.00  0.00           H  
HETATM   58  H3  UNL     1      11.605   7.522   1.447  1.00  0.00           H  
HETATM   59  H4  UNL     1      12.888   6.020  -0.822  1.00  0.00           H  
HETATM   60  H5  UNL     1      11.670   7.266  -1.206  1.00  0.00           H  
HETATM   61  H6  UNL     1       9.999   6.169   0.227  1.00  0.00           H  
HETATM   62  H7  UNL     1      10.734   4.983  -0.932  1.00  0.00           H  
HETATM   63  H8  UNL     1      11.775   5.469   1.908  1.00  0.00           H  
HETATM   64  H9  UNL     1      10.596   4.208   1.592  1.00  0.00           H  
HETATM   65  H10 UNL     1      13.477   4.587   0.432  1.00  0.00           H  
HETATM   66  H11 UNL     1      13.683   2.234   0.313  1.00  0.00           H  
HETATM   67  H12 UNL     1      10.737   2.305   1.196  1.00  0.00           H  
HETATM   68  H13 UNL     1      11.935   1.045   1.781  1.00  0.00           H  
HETATM   69  H14 UNL     1      12.192   0.291  -0.597  1.00  0.00           H  
HETATM   70  H15 UNL     1      10.983   1.508  -1.104  1.00  0.00           H  
HETATM   71  H16 UNL     1      10.685  -0.790   0.884  1.00  0.00           H  
HETATM   72  H17 UNL     1      10.043  -0.697  -0.774  1.00  0.00           H  
HETATM   73  H18 UNL     1       9.113   1.173   1.518  1.00  0.00           H  
HETATM   74  H19 UNL     1       8.542   1.117  -0.229  1.00  0.00           H  
HETATM   75  H20 UNL     1       8.400  -1.143   1.780  1.00  0.00           H  
HETATM   76  H21 UNL     1       7.070   0.007   1.446  1.00  0.00           H  
HETATM   77  H22 UNL     1       7.341  -0.683  -1.099  1.00  0.00           H  
HETATM   78  H23 UNL     1       8.536  -1.869  -0.514  1.00  0.00           H  
HETATM   79  H24 UNL     1       6.995  -3.170   0.632  1.00  0.00           H  
HETATM   80  H25 UNL     1       6.520  -2.915  -1.043  1.00  0.00           H  
HETATM   81  H26 UNL     1       2.387  -0.638  -0.722  1.00  0.00           H  
HETATM   82  H27 UNL     1       3.104  -0.296   0.894  1.00  0.00           H  
HETATM   83  H28 UNL     1       2.913  -2.835   1.382  1.00  0.00           H  
HETATM   84  H29 UNL     1       2.915  -3.326  -1.091  1.00  0.00           H  
HETATM   85  H30 UNL     1       1.240  -2.723  -1.145  1.00  0.00           H  
HETATM   86  H31 UNL     1      -0.679  -6.881  -1.443  1.00  0.00           H  
HETATM   87  H32 UNL     1       0.035  -5.593  -3.728  1.00  0.00           H  
HETATM   88  H33 UNL     1       1.459  -6.695  -3.654  1.00  0.00           H  
HETATM   89  H34 UNL     1       1.338  -3.940  -5.001  1.00  0.00           H  
HETATM   90  H35 UNL     1       0.161  -5.661  -6.135  1.00  0.00           H  
HETATM   91  H36 UNL     1       1.518  -5.101  -7.018  1.00  0.00           H  
HETATM   92  H37 UNL     1       4.450  -6.573  -5.501  1.00  0.00           H  
HETATM   93  H38 UNL     1      -1.165  -1.312   3.116  1.00  0.00           H  
HETATM   94  H39 UNL     1      -0.838  -2.752   4.061  1.00  0.00           H  
HETATM   95  H40 UNL     1      -1.542  -4.282   2.401  1.00  0.00           H  
HETATM   96  H41 UNL     1      -2.827  -3.166   2.891  1.00  0.00           H  
HETATM   97  H42 UNL     1      -2.818  -3.627   0.453  1.00  0.00           H  
HETATM   98  H43 UNL     1      -1.097  -3.198   0.337  1.00  0.00           H  
HETATM   99  H44 UNL     1      -2.451  -1.464  -0.583  1.00  0.00           H  
HETATM  100  H45 UNL     1      -1.489   0.176   0.354  1.00  0.00           H  
HETATM  101  H46 UNL     1      -4.582  -2.063   0.464  1.00  0.00           H  
HETATM  102  H47 UNL     1      -4.849  -0.728   2.575  1.00  0.00           H  
HETATM  103  H48 UNL     1      -3.568   0.770   0.145  1.00  0.00           H  
HETATM  104  H49 UNL     1      -6.359  -0.238   0.738  1.00  0.00           H  
HETATM  105  H50 UNL     1      -5.183   2.449  -0.322  1.00  0.00           H  
HETATM  106  H51 UNL     1      -7.940   1.402   0.278  1.00  0.00           H  
HETATM  107  H52 UNL     1      -6.820   4.136  -0.785  1.00  0.00           H  
HETATM  108  H53 UNL     1      -9.160   4.787  -0.834  1.00  0.00           H  
HETATM  109  H54 UNL     1      -9.774   1.879   0.249  1.00  0.00           H  
HETATM  110  H55 UNL     1     -11.464   4.255  -0.453  1.00  0.00           H  
HETATM  111  H56 UNL     1     -12.181   1.375  -0.367  1.00  0.00           H  
HETATM  112  H57 UNL     1     -11.311   1.233   1.698  1.00  0.00           H  
HETATM  113  H58 UNL     1     -13.726   3.782   0.660  1.00  0.00           H  
HETATM  114  H59 UNL     1     -13.767   3.006  -0.997  1.00  0.00           H  
HETATM  115  H60 UNL     1     -14.597   0.907  -0.015  1.00  0.00           H  
HETATM  116  H61 UNL     1     -14.550   1.694   1.615  1.00  0.00           H  
HETATM  117  H62 UNL     1     -16.153   3.400   0.915  1.00  0.00           H  
HETATM  118  H63 UNL     1     -16.199   2.704  -0.763  1.00  0.00           H  
HETATM  119  H64 UNL     1     -17.215   0.675   0.062  1.00  0.00           H  
HETATM  120  H65 UNL     1     -18.131   2.119   0.547  1.00  0.00           H  
HETATM  121  H66 UNL     1     -17.141   0.068   2.227  1.00  0.00           H  
HETATM  122  H67 UNL     1     -18.024   1.536   2.714  1.00  0.00           H  
HETATM  123  H68 UNL     1     -16.259   1.602   2.710  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6    6   65
CONECT    6    7   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   81   82
CONECT   18   19   31   83
CONECT   19   20   84   85
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   86
CONECT   24   25
CONECT   25   26   87   88
CONECT   26   27   28   89
CONECT   27   90   91
CONECT   28   29   29   30
CONECT   30   92
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   39   99
CONECT   38  100
CONECT   39   40   41  101
CONECT   40  102
CONECT   41   42   42  103
CONECT   42   43  104
CONECT   43   44   44  105
CONECT   44   45  106
CONECT   45   46   46  107
CONECT   46   47  108
CONECT   47   48   48  109
CONECT   48   49  110
CONECT   49   50   51  111
CONECT   50  112
CONECT   51   52  113  114
CONECT   52   53  115  116
CONECT   53   54  117  118
CONECT   54   55  119  120
CONECT   55  121  122  123
END

HMDB0280942
     RDKit          3D
PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
123122  0  0  0  0  0  0  0  0999 V2000
   12.4621    7.4353    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480    6.5763   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358    5.6284   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4063    4.7438    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5832    3.9760    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    2.6801    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475    1.7467    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3000    0.8810   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2233   -0.0926    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    0.5303    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -0.5127    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -1.3087   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -2.3804   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -1.9621    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -2.0598    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -1.4778   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -1.0963    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -2.2688    0.7145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9953   -3.2235   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -4.3976   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -5.5483   -1.2096 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9149   -6.8290   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -5.9449   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -4.9346   -2.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -5.6480   -3.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -5.0045   -5.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2036   -5.6806   -6.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -5.0668   -4.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -4.4705   -3.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -5.7784   -5.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.0756    1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.5734    2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -3.2647    3.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.3716    2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -3.2341    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -2.9438    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -1.5334    0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6548   -0.5510    1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.3304    0.9316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1255   -1.3321    2.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    0.0465    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    0.4298    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    1.7663   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064    2.1196   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    3.4328   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8738    3.7781   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9354    2.8884   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2222    3.2609   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2538    2.2893    0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0567    1.8842    1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6342    2.8488    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7010    1.8727    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0529    2.4802    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1753    1.5488    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1225    1.1751    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8376    8.4175    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    6.9568    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6049    7.5220    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8877    6.0200   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6696    7.2661   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9995    6.1687    0.2266 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)-3-[(9Z)-tetradec-9-enoyloxy]-2-{[(5S,6S,7E,9E,11Z,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₀H₆₈NO₁₃P

Average Molecular Weight

801.952

Monoisotopic Molecular Weight

801.442828252

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-3-[(9Z)-tetradec-9-enoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-3-[(9Z)-tetradec-9-enoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H68NO13P/c1-3-5-7-8-9-10-11-12-13-18-22-28-38(45)51-30-34(31-52-55(49,50)53-32-35(41)40(47)48)54-39(46)29-23-27-37(44)36(43)26-21-17-15-14-16-20-25-33(42)24-19-6-4-2/h8-9,14-17,20-21,25-26,33-37,42-44H,3-7,10-13,18-19,22-24,27-32,41H2,1-2H3,(H,47,48)(H,49,50)/b9-8-,16-14-,17-15+,25-20+,26-21+/t33-,34+,35-,36-,37-/m0/s1

InChI Key

IZIVSXPQZNLNFF-QDBZYNNDSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0280942)

golgi apparatus membrane (HMDB: HMDB0280942)
cell membrane (HMDB: HMDB0280942)

Cell

All cells and tissues (HMDB: HMDB0280942)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0280942)

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	2.22	ALOGPS
logP	5.04	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	232.37 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	216.01 m³·mol⁻¹	ChemAxon
Polarizability	89.95 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]+	284.876	32859911
AllCCS	[M+H-H2O]+	284.776	32859911
AllCCS	[M+Na]+	284.942	32859911
AllCCS	[M+NH4]+	284.933	32859911
AllCCS	[M-H]-	284.404	32859911
AllCCS	[M+Na-2H]-	291.129	32859911
AllCCS	[M+HCOO]-	298.537	32859911
DeepCCS	[M+H]+	267.523	30932474
DeepCCS	[M-H]-	265.699	30932474
DeepCCS	[M-2H]-	298.938	30932474
DeepCCS	[M+Na]+	273.129	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))	[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC[C@H](O)[C@@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCCC	6611.5	Standard polar	33892256
PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))	[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC[C@H](O)[C@@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCCC	4833.4	Standard non polar	33892256
PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))	[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC[C@H](O)[C@@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCCC	5945.8	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(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) GC-MS (TMS_1_6) - 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(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 10V, Positive-QTOF	splash10-0udi-0000001090-a08cc92e07120b47e294	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 20V, Positive-QTOF	splash10-0gb9-0010439160-299e3fb5d2b4ec008113	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 40V, Positive-QTOF	splash10-014i-0010439110-392d9575515e5ce0073e	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 10V, Positive-QTOF	splash10-0bmi-0000009990-74a9b5e046dcbfb3eca4	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 20V, Positive-QTOF	splash10-0bmo-0900009990-86838c3ed86e92bd238d	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 40V, Positive-QTOF	splash10-0bmo-0900009990-86838c3ed86e92bd238d	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 10V, Negative-QTOF	splash10-0udi-0000000090-17d90548315559504703	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 20V, Negative-QTOF	splash10-0udi-0000000190-51e4c0e26a3313a69c34	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 40V, Negative-QTOF	splash10-0imi-0139310530-650fd1c3bae123c20c82	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 10V, Positive-QTOF	splash10-00dr-0000001690-e310fa8fad76901ca539	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 20V, Positive-QTOF	splash10-00di-0000000290-b2add3dbcc85d120f5d1	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 40V, Positive-QTOF	splash10-0a4i-0090003310-1478ceefce8f76103735	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(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) (HMDB0280942)

MOL for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D MOL for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D SDF for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D-SDF for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

PDB for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D PDB for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

SMILES for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

INCHI for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Structure for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D Structure for HMDB0280942 (PS(14:1(9Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra