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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 18:52:28 UTC

Update Date

2022-11-30 19:24:39 UTC

HMDB ID

HMDB0112681

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)

Description

PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) is a phosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0), in particular, consists of one chain of eicosapentaenoic acid at the C-1 position and one chain of pentadecanoic acid at the C-2 position. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants, and microorganisms. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups (i.e. the phosphate moiety, the amino group and the carboxyl group). As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have a palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE.

Structure

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

PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)
  Mrv1652309151723122D          

 55 54  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1413   -5.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0931   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1256   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  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 18  1  0  0  0  0
 13  1  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 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  2  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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40  7  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0112681
     RDKit          3D
PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)
123122  0  0  0  0  0  0  0  0999 V2000
   12.3703   -3.4190    4.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415   -3.4017    2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6801   -4.7563    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266   -5.3811    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887   -4.8810    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7391   -4.9698   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -4.0326   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4323   -2.6161   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -1.9752    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3596   -1.3390    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0801   -1.1646   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    0.2735   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    0.7968   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333    0.1788   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    0.1794   -3.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    0.6684   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3673   -2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    2.8083   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.5807   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    3.1024   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    3.6935    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.0806   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.5928   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    2.3857   -1.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1845    3.8535   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    4.4876   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    6.1525   -1.6497 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2304    6.6226   -1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    6.7084   -3.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    6.8783   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    6.5930    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    7.3428    1.5673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9318    8.7799    1.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    7.0816    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    8.0276    3.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    5.8040    3.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.9073   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    1.3800   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    1.3055   -2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.9009   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    0.3861   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163   -0.0704   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8315    1.0303   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1249    0.5103    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -0.5956    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2892   -1.0408    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1855   -1.5458    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6269   -2.7194    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3755   -3.8972    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6426   -4.3633    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6389   -4.7660    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9260   -5.2490    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5686   -6.4378    2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3901   -3.1957    4.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051   -2.6192    4.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011   -4.3879    4.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1294   -2.6224    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3970   -3.0610    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6126   -5.2504    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285   -6.3973    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2545   -3.9795    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007   -5.6866    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969   -6.0382   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054   -4.3905   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5428   -2.3212   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667   -2.0409   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987   -1.9710    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061   -0.8767    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -1.4724    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   -1.8321   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    0.9032    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    1.9087   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.5299   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215   -0.9139   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -0.3282   -4.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.5575   -4.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    1.1539   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.8937   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    3.3302   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    2.8639   -3.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    4.6764   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    3.5587   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.5760   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    1.3285    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    2.1873   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    4.2319   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    4.1837   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    6.1422   -3.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    5.5131    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    6.9180    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    7.0365    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    8.9739    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    9.2718    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    5.3573    3.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    1.6508    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    0.0332    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    1.1760   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.4816   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344   -0.9496   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694   -0.4056   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743    1.8804   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2473    1.4831    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7653    0.1964   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6857    1.3232    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -0.2117    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261   -1.4859    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7800   -0.2139    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1142   -1.8463    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1512   -1.8378    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4530   -0.7540    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6319   -2.4156   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2819   -2.9625   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9319   -4.7543    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6287   -3.6011    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4080   -5.2175    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0551   -3.5645    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1886   -5.5690   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8898   -3.8875   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3341   -4.4589    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6721   -5.5188    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6718   -6.9254    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4193   -7.1493    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3846   -6.0828    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  9 10  2  0
 10 11  1  0
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 40 95  1  0
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 52119  1  0
 52120  1  0
 53121  1  0
 53122  1  0
 53123  1  0
M  END

PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)
  Mrv1652309151723122D          

 55 54  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0931   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1256   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3132   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3142   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  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 18  1  0  0  0  0
 13  1  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 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  2  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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40  7  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112681

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,37-38H,3-4,6,8-10,12,14-16,19,22-23,25,27-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-/t37-,38+/m1/s1

> <INCHI_KEY>
QYONUGGIMJDNCK-HZBKYCBBSA-N

> <FORMULA>
C41H70NO10P

> <MOLECULAR_WEIGHT>
767.982

> <EXACT_MASS>
767.473734456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.718787607352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
9.017604477232714

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655375

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991784574

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
216.21980000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(pentadecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112681
     RDKit          3D
PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)
123122  0  0  0  0  0  0  0  0999 V2000
   12.3703   -3.4190    4.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415   -3.4017    2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6801   -4.7563    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266   -5.3811    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887   -4.8810    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7391   -4.9698   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -4.0326   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4323   -2.6161   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -1.9752    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3596   -1.3390    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0801   -1.1646   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    0.2735   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    0.7968   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333    0.1788   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    0.1794   -3.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    0.6684   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3673   -2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    2.8083   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.5807   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    3.1024   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    3.6935    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.0806   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.5928   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    2.3857   -1.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1845    3.8535   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    4.4876   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    6.1525   -1.6497 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2304    6.6226   -1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    6.7084   -3.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    6.8783   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    6.5930    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    7.3428    1.5673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9318    8.7799    1.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    7.0816    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    8.0276    3.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    5.8040    3.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.9073   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    1.3800   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    1.3055   -2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8122    0.3861   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6426   -4.3633    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6389   -4.7660    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9260   -5.2490    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5686   -6.4378    2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3901   -3.1957    4.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051   -2.6192    4.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011   -4.3879    4.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1294   -2.6224    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3970   -3.0610    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6126   -5.2504    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285   -6.3973    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8969   -6.0382   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054   -4.3905   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6001    0.5575   -4.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7786    0.8937   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    3.3302   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    2.8639   -3.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    4.6764   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    3.5587   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.5760   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    1.3285    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1470    4.2319   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    4.1837   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    6.1422   -3.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    5.5131    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    6.9180    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    7.0365    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    8.9739    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    9.2718    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    5.3573    3.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    1.6508    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    0.0332    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    1.1760   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.4816   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344   -0.9496   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694   -0.4056   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743    1.8804   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2473    1.4831    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6857    1.3232    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -0.2117    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261   -1.4859    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7800   -0.2139    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1142   -1.8463    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1512   -1.8378    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4530   -0.7540    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6319   -2.4156   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2819   -2.9625   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9319   -4.7543    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6287   -3.6011    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0551   -3.5645    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1886   -5.5690   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8898   -3.8875   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3341   -4.4589    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6718   -6.9254    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4193   -7.1493    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3846   -6.0828    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  H   UNK     0      39.438  -5.837   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      34.027  -7.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.767  -8.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.287  -8.567   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.783 -10.022   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      36.547  -7.839   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      35.820  -6.579   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.275  -9.100   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.808  -7.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.068  -7.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.328  -7.112   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      33.864 -10.078   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      41.628  -5.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      43.116  -6.829   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.628  -4.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      41.268  -8.386   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      28.912  -7.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.912  -6.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.579  -8.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.246  -7.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.913  -8.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.580  -7.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.040  -7.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.707  -8.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.374  -7.797   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.834  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.501  -8.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.168  -7.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.628  -7.797   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.295  -8.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.962  -7.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.422  -7.797   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.089  -8.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.756  -7.797   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.216  -7.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.882  -8.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.549  -7.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.452 -10.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.119 -10.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.786 -10.021   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.453 -10.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.120 -10.021   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.787 -10.792   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7   14    4                                             
CONECT    4    3    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4   19                                                       
CONECT    7    3   40                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   18    1                                             
CONECT   14    3                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    7   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

COMPND    HMDB0112681
HETATM    1  C1  UNL     1      12.370  -3.419   4.480  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.441  -3.402   2.941  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.680  -4.756   2.423  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.927  -5.381   1.593  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.689  -4.881   0.983  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.739  -4.970  -0.498  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.630  -4.033  -1.345  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.432  -2.616  -1.194  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.381  -1.975   0.100  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.360  -1.339   0.571  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.080  -1.165  -0.142  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.771   0.274  -0.351  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.591   0.797  -1.517  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.633   0.179  -2.807  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.510   0.179  -3.715  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.334   0.668  -3.569  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.849   1.367  -2.374  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.495   2.808  -2.665  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.023   3.581  -1.481  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.779   3.102  -0.842  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.407   3.694   0.221  1.00  0.00           O  
HETATM   22  O2  UNL     1       2.057   2.081  -1.361  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.876   1.593  -0.873  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.329   2.386  -1.143  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.184   3.853  -1.074  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.310   4.488  -1.695  1.00  0.00           O  
HETATM   27  P1  UNL     1      -1.197   6.153  -1.650  1.00  0.00           P  
HETATM   28  O4  UNL     1       0.230   6.623  -1.395  1.00  0.00           O  
HETATM   29  O5  UNL     1      -1.615   6.708  -3.218  1.00  0.00           O  
HETATM   30  O6  UNL     1      -2.238   6.878  -0.565  1.00  0.00           O  
HETATM   31  C24 UNL     1      -2.001   6.593   0.758  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.047   7.343   1.567  1.00  0.00           C  
HETATM   33  N1  UNL     1      -2.932   8.780   1.316  1.00  0.00           N  
HETATM   34  C26 UNL     1      -2.838   7.082   3.006  1.00  0.00           C  
HETATM   35  O7  UNL     1      -2.615   8.028   3.787  1.00  0.00           O  
HETATM   36  O8  UNL     1      -2.888   5.804   3.487  1.00  0.00           O  
HETATM   37  O9  UNL     1      -1.511   1.907  -0.520  1.00  0.00           O  
HETATM   38  C27 UNL     1      -2.596   1.380  -1.166  1.00  0.00           C  
HETATM   39  O10 UNL     1      -2.519   1.306  -2.438  1.00  0.00           O  
HETATM   40  C28 UNL     1      -3.836   0.901  -0.504  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.812   0.386  -1.534  1.00  0.00           C  
HETATM   42  C30 UNL     1      -6.116  -0.070  -0.928  1.00  0.00           C  
HETATM   43  C31 UNL     1      -6.831   1.030  -0.208  1.00  0.00           C  
HETATM   44  C32 UNL     1      -8.125   0.510   0.354  1.00  0.00           C  
HETATM   45  C33 UNL     1      -7.935  -0.596   1.336  1.00  0.00           C  
HETATM   46  C34 UNL     1      -9.289  -1.041   1.853  1.00  0.00           C  
HETATM   47  C35 UNL     1     -10.185  -1.546   0.771  1.00  0.00           C  
HETATM   48  C36 UNL     1      -9.627  -2.719   0.039  1.00  0.00           C  
HETATM   49  C37 UNL     1      -9.376  -3.897   0.934  1.00  0.00           C  
HETATM   50  C38 UNL     1     -10.643  -4.363   1.605  1.00  0.00           C  
HETATM   51  C39 UNL     1     -11.639  -4.766   0.562  1.00  0.00           C  
HETATM   52  C40 UNL     1     -12.926  -5.249   1.207  1.00  0.00           C  
HETATM   53  C41 UNL     1     -12.569  -6.438   2.067  1.00  0.00           C  
HETATM   54  H1  UNL     1      13.390  -3.196   4.855  1.00  0.00           H  
HETATM   55  H2  UNL     1      11.705  -2.619   4.862  1.00  0.00           H  
HETATM   56  H3  UNL     1      12.001  -4.388   4.833  1.00  0.00           H  
HETATM   57  H4  UNL     1      13.129  -2.622   2.588  1.00  0.00           H  
HETATM   58  H5  UNL     1      11.397  -3.061   2.673  1.00  0.00           H  
HETATM   59  H6  UNL     1      13.613  -5.250   2.812  1.00  0.00           H  
HETATM   60  H7  UNL     1      12.228  -6.397   1.301  1.00  0.00           H  
HETATM   61  H8  UNL     1      10.254  -3.979   1.389  1.00  0.00           H  
HETATM   62  H9  UNL     1       9.901  -5.687   1.278  1.00  0.00           H  
HETATM   63  H10 UNL     1      10.897  -6.038  -0.903  1.00  0.00           H  
HETATM   64  H11 UNL     1      10.705  -4.391  -2.449  1.00  0.00           H  
HETATM   65  H12 UNL     1       9.543  -2.321  -1.855  1.00  0.00           H  
HETATM   66  H13 UNL     1      11.267  -2.041  -1.777  1.00  0.00           H  
HETATM   67  H14 UNL     1      11.299  -1.971   0.751  1.00  0.00           H  
HETATM   68  H15 UNL     1       9.406  -0.877   1.576  1.00  0.00           H  
HETATM   69  H16 UNL     1       7.296  -1.472   0.648  1.00  0.00           H  
HETATM   70  H17 UNL     1       7.872  -1.832  -0.958  1.00  0.00           H  
HETATM   71  H18 UNL     1       7.698   0.903   0.565  1.00  0.00           H  
HETATM   72  H19 UNL     1       7.404   1.909  -1.500  1.00  0.00           H  
HETATM   73  H20 UNL     1       8.572   0.530  -3.391  1.00  0.00           H  
HETATM   74  H21 UNL     1       7.922  -0.914  -2.655  1.00  0.00           H  
HETATM   75  H22 UNL     1       6.671  -0.328  -4.727  1.00  0.00           H  
HETATM   76  H23 UNL     1       4.600   0.558  -4.432  1.00  0.00           H  
HETATM   77  H24 UNL     1       5.274   1.154  -1.418  1.00  0.00           H  
HETATM   78  H25 UNL     1       3.779   0.894  -2.243  1.00  0.00           H  
HETATM   79  H26 UNL     1       5.339   3.330  -3.199  1.00  0.00           H  
HETATM   80  H27 UNL     1       3.657   2.864  -3.424  1.00  0.00           H  
HETATM   81  H28 UNL     1       3.922   4.676  -1.719  1.00  0.00           H  
HETATM   82  H29 UNL     1       4.796   3.559  -0.646  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.715   0.576  -1.366  1.00  0.00           H  
HETATM   84  H31 UNL     1       0.984   1.329   0.224  1.00  0.00           H  
HETATM   85  H32 UNL     1      -0.575   2.187  -2.271  1.00  0.00           H  
HETATM   86  H33 UNL     1      -0.147   4.232  -0.058  1.00  0.00           H  
HETATM   87  H34 UNL     1       0.707   4.184  -1.637  1.00  0.00           H  
HETATM   88  H35 UNL     1      -2.374   6.142  -3.518  1.00  0.00           H  
HETATM   89  H36 UNL     1      -2.170   5.513   0.963  1.00  0.00           H  
HETATM   90  H37 UNL     1      -1.020   6.918   1.115  1.00  0.00           H  
HETATM   91  H38 UNL     1      -4.058   7.036   1.257  1.00  0.00           H  
HETATM   92  H39 UNL     1      -2.156   8.974   0.663  1.00  0.00           H  
HETATM   93  H40 UNL     1      -2.842   9.272   2.218  1.00  0.00           H  
HETATM   94  H41 UNL     1      -3.769   5.357   3.715  1.00  0.00           H  
HETATM   95  H42 UNL     1      -4.280   1.651   0.170  1.00  0.00           H  
HETATM   96  H43 UNL     1      -3.547   0.033   0.124  1.00  0.00           H  
HETATM   97  H44 UNL     1      -4.956   1.176  -2.296  1.00  0.00           H  
HETATM   98  H45 UNL     1      -4.342  -0.482  -2.040  1.00  0.00           H  
HETATM   99  H46 UNL     1      -5.934  -0.950  -0.281  1.00  0.00           H  
HETATM  100  H47 UNL     1      -6.769  -0.406  -1.758  1.00  0.00           H  
HETATM  101  H48 UNL     1      -7.074   1.880  -0.893  1.00  0.00           H  
HETATM  102  H49 UNL     1      -6.247   1.483   0.617  1.00  0.00           H  
HETATM  103  H50 UNL     1      -8.765   0.196  -0.516  1.00  0.00           H  
HETATM  104  H51 UNL     1      -8.686   1.323   0.873  1.00  0.00           H  
HETATM  105  H52 UNL     1      -7.362  -0.212   2.201  1.00  0.00           H  
HETATM  106  H53 UNL     1      -7.426  -1.486   0.972  1.00  0.00           H  
HETATM  107  H54 UNL     1      -9.780  -0.214   2.413  1.00  0.00           H  
HETATM  108  H55 UNL     1      -9.114  -1.846   2.586  1.00  0.00           H  
HETATM  109  H56 UNL     1     -11.151  -1.838   1.244  1.00  0.00           H  
HETATM  110  H57 UNL     1     -10.453  -0.754   0.039  1.00  0.00           H  
HETATM  111  H58 UNL     1      -8.632  -2.416  -0.397  1.00  0.00           H  
HETATM  112  H59 UNL     1     -10.282  -2.962  -0.827  1.00  0.00           H  
HETATM  113  H60 UNL     1      -8.932  -4.754   0.375  1.00  0.00           H  
HETATM  114  H61 UNL     1      -8.629  -3.601   1.705  1.00  0.00           H  
HETATM  115  H62 UNL     1     -10.408  -5.217   2.297  1.00  0.00           H  
HETATM  116  H63 UNL     1     -11.055  -3.565   2.266  1.00  0.00           H  
HETATM  117  H64 UNL     1     -11.189  -5.569  -0.057  1.00  0.00           H  
HETATM  118  H65 UNL     1     -11.890  -3.887  -0.061  1.00  0.00           H  
HETATM  119  H66 UNL     1     -13.334  -4.459   1.861  1.00  0.00           H  
HETATM  120  H67 UNL     1     -13.672  -5.519   0.457  1.00  0.00           H  
HETATM  121  H68 UNL     1     -11.672  -6.925   1.637  1.00  0.00           H  
HETATM  122  H69 UNL     1     -13.419  -7.149   2.089  1.00  0.00           H  
HETATM  123  H70 UNL     1     -12.385  -6.083   3.097  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4    4   59
CONECT    4    5   60
CONECT    5    6   61   62
CONECT    6    7    7   63
CONECT    7    8   64
CONECT    8    9   65   66
CONECT    9   10   10   67
CONECT   10   11   68
CONECT   11   12   69   70
CONECT   12   13   13   71
CONECT   13   14   72
CONECT   14   15   73   74
CONECT   15   16   16   75
CONECT   16   17   76
CONECT   17   18   77   78
CONECT   18   19   79   80
CONECT   19   20   81   82
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   83   84
CONECT   24   25   37   85
CONECT   25   26   86   87
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   88
CONECT   30   31
CONECT   31   32   89   90
CONECT   32   33   34   91
CONECT   33   92   93
CONECT   34   35   35   36
CONECT   36   94
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   95   96
CONECT   41   42   97   98
CONECT   42   43   99  100
CONECT   43   44  101  102
CONECT   44   45  103  104
CONECT   45   46  105  106
CONECT   46   47  107  108
CONECT   47   48  109  110
CONECT   48   49  111  112
CONECT   49   50  113  114
CONECT   50   51  115  116
CONECT   51   52  117  118
CONECT   52   53  119  120
CONECT   53  121  122  123
END

HMDB0112681
     RDKit          3D
PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)
123122  0  0  0  0  0  0  0  0999 V2000
   12.3703   -3.4190    4.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415   -3.4017    2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6801   -4.7563    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266   -5.3811    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887   -4.8810    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7391   -4.9698   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -4.0326   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4323   -2.6161   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -1.9752    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3596   -1.3390    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0801   -1.1646   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    0.2735   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    0.7968   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333    0.1788   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    0.1794   -3.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    0.6684   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3673   -2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    2.8083   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.5807   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    3.1024   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    3.6935    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.0806   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.5928   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    2.3857   -1.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1845    3.8535   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    4.4876   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    6.1525   -1.6497 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2304    6.6226   -1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    6.7084   -3.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    6.8783   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    6.5930    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    7.3428    1.5673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9318    8.7799    1.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    7.0816    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    8.0276    3.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    5.8040    3.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.9073   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    1.3800   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    1.3055   -2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.9009   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    0.3861   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163   -0.0704   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8315    1.0303   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1249    0.5103    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -0.5956    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2892   -1.0408    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1855   -1.5458    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6269   -2.7194    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3755   -3.8972    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6426   -4.3633    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6389   -4.7660    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9260   -5.2490    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5686   -6.4378    2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3901   -3.1957    4.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051   -2.6192    4.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011   -4.3879    4.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1294   -2.6224    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3970   -3.0610    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6126   -5.2504    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285   -6.3973    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2545   -3.9795    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007   -5.6866    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969   -6.0382   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054   -4.3905   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5428   -2.3212   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667   -2.0409   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987   -1.9710    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061   -0.8767    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -1.4724    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   -1.8321   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    0.9032    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    1.9087   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.5299   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215   -0.9139   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -0.3282   -4.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.5575   -4.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    1.1539   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.8937   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    3.3302   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    2.8639   -3.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    4.6764   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    3.5587   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.5760   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    1.3285    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    2.1873   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    4.2319   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    4.1837   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    6.1422   -3.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    5.5131    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    6.9180    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    7.0365    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    8.9739    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    9.2718    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    5.3573    3.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    1.6508    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    0.0332    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    1.1760   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.4816   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344   -0.9496   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694   -0.4056   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743    1.8804   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2473    1.4831    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7653    0.1964   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6857    1.3232    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -0.2117    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261   -1.4859    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7800   -0.2139    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1142   -1.8463    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1512   -1.8378    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4530   -0.7540    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6319   -2.4156   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2819   -2.9625   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9319   -4.7543    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6287   -3.6011    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4080   -5.2175    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0551   -3.5645    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1886   -5.5690   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8898   -3.8875   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3341   -4.4589    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6721   -5.5188    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6718   -6.9254    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4193   -7.1493    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3846   -6.0828    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 53123  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-eicosapentaenoyl-2-pentadecanoyl-sn-glycero-3-phosphoserine	SMPDB, HMDB
PS(20:5/15:0)	SMPDB, HMDB
PS(20:5n3/15:0)	SMPDB, HMDB
PS(20:5w3/15:0)	SMPDB, HMDB
PS(35:5)	SMPDB, HMDB
Pser(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)	SMPDB, HMDB
Pser(20:5/15:0)	SMPDB, HMDB
Pser(20:5n3/15:0)	SMPDB, HMDB
Pser(20:5w3/15:0)	SMPDB, HMDB
Pser(35:5)	SMPDB, HMDB
Phosphatidylserine(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)	SMPDB, HMDB
Phosphatidylserine(20:5/15:0)	SMPDB, HMDB
Phosphatidylserine(20:5n3/15:0)	SMPDB, HMDB
Phosphatidylserine(20:5w3/15:0)	SMPDB, HMDB
Phosphatidylserine(35:5)	SMPDB, HMDB
PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)	SMPDB
Phosphatidylserine(20:5/15:0)	Lipid Annotator
PS(20:5/15:0)	Lipid Annotator
PSer(35:5)	Lipid Annotator
1-eicosapentaenoyl-2-pentadecanoyl-sn-glycero-3-phosphoserine	Lipid Annotator
PS(35:5)	Lipid Annotator
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-pentadecanoyl-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
PSer(20:5/15:0)	Lipid Annotator

Chemical Formula

C₄₁H₇₀NO₁₀P

Average Molecular Weight

767.982

Monoisotopic Molecular Weight

767.473734456

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(pentadecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,37-38H,3-4,6,8-10,12,14-16,19,22-23,25,27-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-/t37-,38+/m1/s1

InChI Key

QYONUGGIMJDNCK-HZBKYCBBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoserines

Direct Parent

Phosphatidylserines

Alternative Parents

Substituents

Diacyl-glycerol-3-phosphoserine
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Tricarboxylic acid or derivatives
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoserines (LMGP03010652 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0112681)

golgi apparatus membrane (HMDB: HMDB0112681)
cell membrane (HMDB: HMDB0112681)

Cell

All cells and tissues (HMDB: HMDB0112681)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0112681)
Phosphatidylcholine Biosynthesis PC(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) (PathBank: SMP0014768)
Phosphatidylethanolamine Biosynthesis PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) (PathBank: SMP0015608)

Role

Biological role

Nutrient

Nutrient (PMID: 15979148)

Physical Properties

State

Solid

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	4.61	ALOGPS
logP	9.02	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.68 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	216.22 m³·mol⁻¹	ChemAxon
Polarizability	87.72 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
DarkChem	[M+H]+	293.18	31661259
DarkChem	[M-H]-	284.971	31661259
DeepCCS	[M+H]+	274.357	30932474
DeepCCS	[M-H]-	272.462	30932474
DeepCCS	[M-2H]-	305.702	30932474
DeepCCS	[M+Na]+	280.174	30932474
AllCCS	[M+H]+	281.3	32859911
AllCCS	[M+H-H2O]+	281.1	32859911
AllCCS	[M+NH4]+	281.4	32859911
AllCCS	[M+Na]+	281.5	32859911
AllCCS	[M-H]-	273.0	32859911
AllCCS	[M+Na-2H]-	279.9	32859911
AllCCS	[M+HCOO]-	287.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC)C(O)=O	5542.0	Standard polar	33892256
PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC)C(O)=O	4793.6	Standard non polar	33892256
PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC)C(O)=O	5401.5	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(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	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(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 10V, Positive-QTOF	splash10-00fi-0000099900-23f2cb59134ca9b1d345	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 20V, Positive-QTOF	splash10-00fo-0900099900-e38040e53f50c8319771	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 40V, Positive-QTOF	splash10-00fo-0900099900-e38040e53f50c8319771	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 10V, Positive-QTOF	splash10-014i-0000010900-1d185deafec9e02f9a33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 20V, Positive-QTOF	splash10-00lr-0011291400-5a84a70abe71137ece28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 40V, Positive-QTOF	splash10-001i-0011291100-2fb69bbcc820d93be117	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 10V, Negative-QTOF	splash10-014i-0000000900-0ef7983b8d718493fa91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 20V, Negative-QTOF	splash10-014i-0000001900-d6c0670131ddc0c22ccb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 40V, Negative-QTOF	splash10-0fb9-0139505300-b21f2c0a7c6d0906f38c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 10V, Positive-QTOF	splash10-0f6x-0000000900-e6a87b90bea7316b50ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 20V, Positive-QTOF	splash10-0006-0000000900-b459c9615854bbb2bade	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) 40V, Positive-QTOF	splash10-0a4i-0090013300-43b5aaded155893e96e2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)		Not Available
Phosphatidylethanolamine Biosynthesis PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)		Not Available

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

52925762

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
van Engeland M, Nieland LJ, Ramaekers FC, Schutte B, Reutelingsperger CP: Annexin V-affinity assay: a review on an apoptosis detection system based on phosphatidylserine exposure. Cytometry. 1998 Jan 1;31(1):1-9. [PubMed:9450519 ]
Vance JE, Tasseva G: Formation and function of phosphatidylserine and phosphatidylethanolamine in mammalian cells. Biochim Biophys Acta. 2013 Mar;1831(3):543-54. doi: 10.1016/j.bbalip.2012.08.016. Epub 2012 Aug 29. [PubMed:22960354 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..

Showing metabocard for PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0) (HMDB0112681)

MOL for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

3D MOL for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

3D SDF for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

3D-SDF for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

PDB for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

3D PDB for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

SMILES for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

INCHI for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

Structure for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

3D Structure for HMDB0112681 (PS(20:5(5Z,8Z,11Z,14Z,17Z)/15:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra