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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 16:00:14 UTC

Update Date

2022-11-30 20:02:59 UTC

HMDB ID

HMDB0281092

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))

Description

PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 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(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)), in particular, consists of one chain of one pentadecanoyl at the C-1 position and one chain of 16,17-epoxy-docosapentaenoyl 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(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
  Mrv1652309132118002D          

 57 57  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
   -6.4768   -0.3549    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
   -8.7301   -0.3549    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
  -10.9833   -0.3549    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
  -13.2365   -0.3549    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
  -14.6647    0.4166    0.0000 O   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
  -17.6321   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3462   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0603   -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 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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  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  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0281092
     RDKit          3D
PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
128128  0  0  0  0  0  0  0  0999 V2000
    4.9750   -2.6303    4.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -3.6135    3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -4.4639    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -4.1574    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -2.9439    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.3241    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -1.6946   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.8094    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    0.0067   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    1.3935   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.4593    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    2.5347    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    3.7127    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    3.9922    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    3.2028    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    2.3616    2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    2.8164    2.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    4.2651    2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    4.8960    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    4.5461    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544    3.3480    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598    3.1192    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3367   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717    2.7053   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.9270   -0.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.0850   -1.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8996   -0.3067   -2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -1.3641   -3.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -1.1603   -4.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -0.0739   -4.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -2.4164   -4.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.3902   -5.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -3.8243   -5.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -4.1244   -4.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -3.9897   -2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -3.9742   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -2.6793   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -1.5609   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -0.2500   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7210   -2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    2.0527   -2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    3.1973   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    3.0269   -2.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    2.9075   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -1.3119   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -1.4424    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -1.5697    1.9107 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5640   -2.8378    2.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -0.5064    2.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -0.7719    2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -1.8457    3.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -1.3151    4.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7483   -0.2793    4.9437 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -1.0655    3.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -1.2765    2.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.6833    4.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -1.6153    3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -2.3935    5.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -2.8120    4.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -4.4083    4.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -3.2744    2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -5.4225    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -4.9256    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -3.0145   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -2.2867    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165   -2.7650    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584   -0.3228    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -0.4441   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    0.0704    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506    1.4589   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    3.4557   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    1.6118    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    2.2898    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    4.4777    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    4.9424    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    2.4580    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    3.8327    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.3130    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    2.0796    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    4.3405    3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    4.8629    2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    5.7799    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    5.2427    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    3.1323    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974    2.4234    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    4.1072    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    2.6394    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    0.2808   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -0.6673   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228    0.5972   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461   -2.3828   -5.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -3.3148   -4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -1.9882   -6.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.7453   -4.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -4.4791   -5.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -3.9992   -6.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56128  1  0
M  END

PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
  Mrv1652309132118002D          

 57 57  0  0  1  0            999 V2000
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 26 27  1  0  0  0  0
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 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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  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  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0281092

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H72NO11P/c1-3-5-7-8-9-10-11-15-18-21-24-28-32-41(45)51-34-37(35-52-56(49,50)53-36-38(44)43(47)48)54-42(46)33-29-25-22-19-16-13-12-14-17-20-23-27-31-40-39(55-40)30-26-6-4-2/h6,13-14,16-17,22-23,25-27,37-40H,3-5,7-12,15,18-21,24,28-36,44H2,1-2H3,(H,47,48)(H,49,50)/b16-13-,17-14-,25-22-,26-6-,27-23-/t37-,38+,39?,40?/m1/s1

> <INCHI_KEY>
VTGPDSQRIRKJPY-CHNRUJRJSA-N

> <FORMULA>
C43H72NO11P

> <MOLECULAR_WEIGHT>
810.019

> <EXACT_MASS>
809.48429914

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
92.45667481138258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
8.606822978123166

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783961943970462

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680347379914984

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850074

> <JCHEM_POLAR_SURFACE_AREA>
184.20999999999998

> <JCHEM_REFRACTIVITY>
224.9427

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0281092
     RDKit          3D
PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
128128  0  0  0  0  0  0  0  0999 V2000
    4.9750   -2.6303    4.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -3.6135    3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -4.4639    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -4.1574    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -2.9439    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.3241    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -1.6946   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.8094    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    0.0067   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    1.3935   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.4593    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    2.5347    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    3.7127    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    3.9922    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    3.2028    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    2.3616    2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    2.8164    2.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    4.2651    2.7354 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(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))         
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     -12.090  -0.662   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     -16.296  -0.662   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     -20.502  -0.662   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     -24.708  -0.662   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  O   UNK     0     -27.374   0.778   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -28.707  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -30.040  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -31.373  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -32.913  -1.433   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -34.246  -0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -35.579  -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   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   52                                                  
CONECT   51   50   52                                                       
CONECT   52   50   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

COMPND    HMDB0281092
HETATM    1  C1  UNL     1       4.975  -2.630   4.136  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.147  -3.613   3.364  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.941  -4.464   2.466  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.129  -4.157   1.281  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.728  -2.944   0.522  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.208  -2.324   0.406  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.576  -1.695  -0.732  1.00  0.00           O  
HETATM    8  C7  UNL     1       6.253  -0.809   0.323  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.007   0.007  -0.086  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.390   1.394  -0.378  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.972   2.459   0.121  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.864   2.535   1.162  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.048   3.713   0.731  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.898   3.992   1.361  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.322   3.203   2.413  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.171   2.362   2.337  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.079   2.816   2.594  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.206   4.265   2.735  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.997   4.896   1.630  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.139   4.546   1.128  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.854   3.348   1.561  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.160   3.119   0.749  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.759   2.337  -0.472  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.272   2.705  -1.513  1.00  0.00           O  
HETATM   25  O3  UNL     1      -4.947   0.927  -0.277  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.488  -0.085  -1.171  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.900  -0.307  -2.509  1.00  0.00           C  
HETATM   28  O4  UNL     1      -4.253  -1.364  -3.235  1.00  0.00           O  
HETATM   29  C25 UNL     1      -3.321  -1.160  -4.180  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.855  -0.074  -4.563  1.00  0.00           O  
HETATM   31  C26 UNL     1      -2.692  -2.416  -4.713  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.372  -2.390  -5.340  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.831  -3.824  -5.479  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.119  -4.124  -4.350  1.00  0.00           C  
HETATM   35  C30 UNL     1      -0.405  -3.990  -2.970  1.00  0.00           C  
HETATM   36  C31 UNL     1       0.713  -3.974  -1.962  1.00  0.00           C  
HETATM   37  C32 UNL     1       0.643  -2.679  -1.111  1.00  0.00           C  
HETATM   38  C33 UNL     1       0.584  -1.561  -2.131  1.00  0.00           C  
HETATM   39  C34 UNL     1       1.065  -0.250  -1.613  1.00  0.00           C  
HETATM   40  C35 UNL     1       1.021   0.721  -2.818  1.00  0.00           C  
HETATM   41  C36 UNL     1       1.543   2.053  -2.397  1.00  0.00           C  
HETATM   42  C37 UNL     1       0.835   3.197  -3.112  1.00  0.00           C  
HETATM   43  C38 UNL     1      -0.663   3.027  -2.809  1.00  0.00           C  
HETATM   44  C39 UNL     1      -0.970   2.907  -1.348  1.00  0.00           C  
HETATM   45  C40 UNL     1      -4.531  -1.312  -0.258  1.00  0.00           C  
HETATM   46  O6  UNL     1      -3.245  -1.442   0.252  1.00  0.00           O  
HETATM   47  P1  UNL     1      -3.316  -1.570   1.911  1.00  0.00           P  
HETATM   48  O7  UNL     1      -3.564  -2.838   2.547  1.00  0.00           O  
HETATM   49  O8  UNL     1      -4.631  -0.506   2.378  1.00  0.00           O  
HETATM   50  O9  UNL     1      -1.892  -0.772   2.511  1.00  0.00           O  
HETATM   51  C41 UNL     1      -1.225  -1.846   3.157  1.00  0.00           C  
HETATM   52  C42 UNL     1      -0.204  -1.315   4.081  1.00  0.00           C  
HETATM   53  N1  UNL     1      -0.748  -0.279   4.944  1.00  0.00           N  
HETATM   54  C43 UNL     1       1.125  -1.066   3.631  1.00  0.00           C  
HETATM   55  O10 UNL     1       1.537  -1.276   2.440  1.00  0.00           O  
HETATM   56  O11 UNL     1       2.094  -0.683   4.574  1.00  0.00           O  
HETATM   57  H1  UNL     1       4.784  -1.615   3.543  1.00  0.00           H  
HETATM   58  H2  UNL     1       4.504  -2.393   5.084  1.00  0.00           H  
HETATM   59  H3  UNL     1       6.008  -2.812   4.171  1.00  0.00           H  
HETATM   60  H4  UNL     1       3.831  -4.408   4.216  1.00  0.00           H  
HETATM   61  H5  UNL     1       3.207  -3.274   2.945  1.00  0.00           H  
HETATM   62  H6  UNL     1       5.416  -5.423   2.868  1.00  0.00           H  
HETATM   63  H7  UNL     1       5.569  -4.926   0.567  1.00  0.00           H  
HETATM   64  H8  UNL     1       4.268  -3.015  -0.399  1.00  0.00           H  
HETATM   65  H9  UNL     1       4.156  -2.287   1.213  1.00  0.00           H  
HETATM   66  H10 UNL     1       6.916  -2.765   1.123  1.00  0.00           H  
HETATM   67  H11 UNL     1       7.158  -0.323   0.699  1.00  0.00           H  
HETATM   68  H12 UNL     1       4.410  -0.444  -0.785  1.00  0.00           H  
HETATM   69  H13 UNL     1       4.459   0.070   0.968  1.00  0.00           H  
HETATM   70  H14 UNL     1       6.151   1.459  -1.224  1.00  0.00           H  
HETATM   71  H15 UNL     1       5.438   3.456  -0.127  1.00  0.00           H  
HETATM   72  H16 UNL     1       3.128   1.612   0.693  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.102   2.290   2.065  1.00  0.00           H  
HETATM   74  H18 UNL     1       3.350   4.478   0.025  1.00  0.00           H  
HETATM   75  H19 UNL     1       1.356   4.942   1.128  1.00  0.00           H  
HETATM   76  H20 UNL     1       2.175   2.458   2.787  1.00  0.00           H  
HETATM   77  H21 UNL     1       1.334   3.833   3.408  1.00  0.00           H  
HETATM   78  H22 UNL     1       0.261   1.313   2.040  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.830   2.080   2.714  1.00  0.00           H  
HETATM   80  H24 UNL     1      -1.947   4.340   3.633  1.00  0.00           H  
HETATM   81  H25 UNL     1      -0.346   4.863   2.967  1.00  0.00           H  
HETATM   82  H26 UNL     1      -1.483   5.780   1.101  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.642   5.243   0.392  1.00  0.00           H  
HETATM   84  H28 UNL     1      -3.996   3.132   2.572  1.00  0.00           H  
HETATM   85  H29 UNL     1      -3.197   2.423   1.102  1.00  0.00           H  
HETATM   86  H30 UNL     1      -5.518   4.107   0.363  1.00  0.00           H  
HETATM   87  H31 UNL     1      -5.906   2.639   1.338  1.00  0.00           H  
HETATM   88  H32 UNL     1      -3.369   0.281  -1.283  1.00  0.00           H  
HETATM   89  H33 UNL     1      -5.963  -0.667  -2.613  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.723   0.597  -3.173  1.00  0.00           H  
HETATM   91  H35 UNL     1      -3.446  -2.383  -5.745  1.00  0.00           H  
HETATM   92  H36 UNL     1      -3.055  -3.315  -4.312  1.00  0.00           H  
HETATM   93  H37 UNL     1      -1.373  -1.988  -6.341  1.00  0.00           H  
HETATM   94  H38 UNL     1      -0.665  -1.745  -4.747  1.00  0.00           H  
HETATM   95  H39 UNL     1      -1.727  -4.479  -5.393  1.00  0.00           H  
HETATM   96  H40 UNL     1      -0.345  -3.999  -6.420  1.00  0.00           H  
HETATM   97  H41 UNL     1       0.375  -5.239  -4.502  1.00  0.00           H  
HETATM   98  H42 UNL     1       1.093  -3.646  -4.548  1.00  0.00           H  
HETATM   99  H43 UNL     1      -1.122  -3.201  -2.914  1.00  0.00           H  
HETATM  100  H44 UNL     1      -0.953  -4.974  -2.722  1.00  0.00           H  
HETATM  101  H45 UNL     1       1.696  -4.003  -2.454  1.00  0.00           H  
HETATM  102  H46 UNL     1       0.715  -4.778  -1.216  1.00  0.00           H  
HETATM  103  H47 UNL     1      -0.197  -2.691  -0.448  1.00  0.00           H  
HETATM  104  H48 UNL     1       1.624  -2.600  -0.579  1.00  0.00           H  
HETATM  105  H49 UNL     1       1.000  -1.820  -3.059  1.00  0.00           H  
HETATM  106  H50 UNL     1      -0.576  -1.360  -2.262  1.00  0.00           H  
HETATM  107  H51 UNL     1       2.055  -0.345  -1.168  1.00  0.00           H  
HETATM  108  H52 UNL     1       0.364   0.170  -0.850  1.00  0.00           H  
HETATM  109  H53 UNL     1       0.080   0.670  -3.289  1.00  0.00           H  
HETATM  110  H54 UNL     1       1.763   0.184  -3.537  1.00  0.00           H  
HETATM  111  H55 UNL     1       2.609   2.130  -2.874  1.00  0.00           H  
HETATM  112  H56 UNL     1       1.710   2.206  -1.366  1.00  0.00           H  
HETATM  113  H57 UNL     1       0.943   3.232  -4.170  1.00  0.00           H  
HETATM  114  H58 UNL     1       1.157   4.124  -2.633  1.00  0.00           H  
HETATM  115  H59 UNL     1      -1.163   2.257  -3.376  1.00  0.00           H  
HETATM  116  H60 UNL     1      -1.120   4.009  -3.180  1.00  0.00           H  
HETATM  117  H61 UNL     1      -1.367   1.842  -1.128  1.00  0.00           H  
HETATM  118  H62 UNL     1      -1.831   3.540  -1.111  1.00  0.00           H  
HETATM  119  H63 UNL     1      -0.148   3.115  -0.670  1.00  0.00           H  
HETATM  120  H64 UNL     1      -4.905  -2.178  -0.895  1.00  0.00           H  
HETATM  121  H65 UNL     1      -5.253  -1.227   0.568  1.00  0.00           H  
HETATM  122  H66 UNL     1      -4.449   0.425   2.155  1.00  0.00           H  
HETATM  123  H67 UNL     1      -0.590  -2.253   2.219  1.00  0.00           H  
HETATM  124  H68 UNL     1      -1.854  -2.603   3.476  1.00  0.00           H  
HETATM  125  H69 UNL     1      -0.100  -2.213   4.860  1.00  0.00           H  
HETATM  126  H70 UNL     1      -1.269  -0.622   5.711  1.00  0.00           H  
HETATM  127  H71 UNL     1       0.020   0.379   5.190  1.00  0.00           H  
HETATM  128  H72 UNL     1       2.704   0.096   4.419  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4    4   62
CONECT    4    5   63
CONECT    5    6   64   65
CONECT    6    7    8   66
CONECT    7    8
CONECT    8    9   67
CONECT    9   10   68   69
CONECT   10   11   11   70
CONECT   11   12   71
CONECT   12   13   72   73
CONECT   13   14   14   74
CONECT   14   15   75
CONECT   15   16   76   77
CONECT   16   17   17   78
CONECT   17   18   79
CONECT   18   19   80   81
CONECT   19   20   20   82
CONECT   20   21   83
CONECT   21   22   84   85
CONECT   22   23   86   87
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   45   88
CONECT   27   28   89   90
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   95   96
CONECT   34   35   97   98
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44  117  118  119
CONECT   45   46  120  121
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  122
CONECT   50   51
CONECT   51   52  123  124
CONECT   52   53   54  125
CONECT   53  126  127
CONECT   54   55   55   56
CONECT   56  128
END

HMDB0281092
     RDKit          3D
PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
128128  0  0  0  0  0  0  0  0999 V2000
    4.9750   -2.6303    4.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -3.6135    3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -4.4639    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -4.1574    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -2.9439    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.3241    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -1.6946   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.8094    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    0.0067   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    1.3935   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.4593    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    2.5347    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    3.7127    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    3.9922    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    3.2028    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    2.3616    2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    2.8164    2.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    4.2651    2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    4.8960    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    4.5461    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544    3.3480    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598    3.1192    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3367   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717    2.7053   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.9270   -0.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.0850   -1.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8996   -0.3067   -2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -1.3641   -3.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -1.1603   -4.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -0.0739   -4.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -2.4164   -4.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.3902   -5.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -3.8243   -5.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -4.1244   -4.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -3.9897   -2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -3.9742   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -2.6793   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -1.5609   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -0.2500   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7210   -2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    2.0527   -2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    3.1973   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    3.0269   -2.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    2.9075   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -1.3119   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -1.4424    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -1.5697    1.9107 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5640   -2.8378    2.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -0.5064    2.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -0.7719    2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -1.8457    3.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -1.3151    4.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7483   -0.2793    4.9437 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -1.0655    3.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -1.2765    2.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.6833    4.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -1.6153    3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -2.3935    5.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -2.8120    4.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -4.4083    4.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -3.2744    2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7036    0.0959    4.4193 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-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₃H₇₂NO₁₁P

Average Molecular Weight

810.019

Monoisotopic Molecular Weight

809.48429914

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-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)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC

InChI Identifier

InChI=1S/C43H72NO11P/c1-3-5-7-8-9-10-11-15-18-21-24-28-32-41(45)51-34-37(35-52-56(49,50)53-36-38(44)43(47)48)54-42(46)33-29-25-22-19-16-13-12-14-17-20-23-27-31-40-39(55-40)30-26-6-4-2/h6,13-14,16-17,22-23,25-27,37-40H,3-5,7-12,15,18-21,24,28-36,44H2,1-2H3,(H,47,48)(H,49,50)/b16-13-,17-14-,25-22-,26-6-,27-23-/t37-,38+,39?,40?/m1/s1

InChI Key

VTGPDSQRIRKJPY-CHNRUJRJSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0281092)

golgi apparatus membrane (HMDB: HMDB0281092)
cell membrane (HMDB: HMDB0281092)

Cell

All cells and tissues (HMDB: HMDB0281092)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0281092)

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	4.49	ALOGPS
logP	8.61	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	3	ChemAxon
Polar Surface Area	184.21 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	224.94 m³·mol⁻¹	ChemAxon
Polarizability	92.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	286.558	32859911
AllCCS	[M+H-H2O]+	286.498	32859911
AllCCS	[M+Na]+	286.578	32859911
AllCCS	[M+NH4]+	286.579	32859911
AllCCS	[M-H]-	281.765	32859911
AllCCS	[M+Na-2H]-	288.885	32859911
AllCCS	[M+HCOO]-	296.705	32859911
DeepCCS	[M+H]+	264.525	30932474
DeepCCS	[M-H]-	262.7	30932474
DeepCCS	[M-2H]-	295.94	30932474
DeepCCS	[M+Na]+	270.131	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))	[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC	5757.3	Standard polar	33892256
PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))	[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC	4959.5	Standard non polar	33892256
PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))	[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC	5614.5	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(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) GC-MS (TMS_1_3) - 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(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 10V, Positive-QTOF	splash10-00or-0000009990-f124a1908257ddbc8a4f	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 20V, Positive-QTOF	splash10-00ou-0900009990-cff3b3fc71624b4d0398	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 40V, Positive-QTOF	splash10-00ou-0900009990-cff3b3fc71624b4d0398	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 10V, Negative-QTOF	splash10-0a4i-0000000090-ecf3ff7ffdea8c9b93bd	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 20V, Negative-QTOF	splash10-0a4i-0000000190-5f43088983ab014b87f9	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 40V, Negative-QTOF	splash10-05do-0139500530-a2cfabbcfb5f29002090	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 10V, Positive-QTOF	splash10-001j-0000001690-52ed17ca1b5df6630496	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 20V, Positive-QTOF	splash10-001i-0000000290-591df2bb5885ec198a0d	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 40V, Positive-QTOF	splash10-0a4i-0090003310-4133738dfab465307e02	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 10V, Positive-QTOF	splash10-03di-0000001090-8ccec9c918f30245a82e	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 20V, Positive-QTOF	splash10-01t9-0010439160-dd96319c63a2603951ba	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 40V, Positive-QTOF	splash10-004i-0010439110-07840801e44d17fd8be5	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(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) (HMDB0281092)

MOL for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D MOL for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D SDF for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D-SDF for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

PDB for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D PDB for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

SMILES for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

INCHI for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

Structure for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D Structure for HMDB0281092 (PS(15:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra