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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 18:46:12 UTC

Update Date

2022-11-30 19:24:38 UTC

HMDB ID

HMDB0112666

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))

Description

PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 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(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)), in particular, consists of one chain of eicosatetraenoic acid at the C-1 position and one chain of eicosenoic 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(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))
  Mrv1652309151723112D          

 60 59  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
   11.9181   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -4.5900    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
    8.3458   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  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  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

HMDB0112666
     RDKit          3D
PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))
138137  0  0  0  0  0  0  0  0999 V2000
   -7.2322    2.7567   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473    2.2111    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    2.7413    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    1.9833    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    0.5183    1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -0.1912    3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.8990    3.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -0.8565    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -0.3589    2.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.9889    2.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -2.1979    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -3.1634    2.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -3.6220    2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -3.1645    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -4.2937    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294   -3.5608   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -4.4944   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -5.3523   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -6.3281   -2.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -5.8761   -2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -6.8159   -3.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -4.6577   -2.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -3.9887   -2.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -3.8089   -4.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1099   -3.1212   -4.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -2.1434   -4.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -0.7671   -3.7594 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2207   -0.7019   -3.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.3324   -5.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -0.2325   -2.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    0.5761   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    0.6500   -0.6622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2783    1.0611   -1.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.5887    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.3498    0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    1.5307    0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -2.8865   -4.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -2.6572   -4.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -3.5488   -5.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485   -1.3081   -4.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -0.2775   -4.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    1.1886   -4.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.9774   -4.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    3.4517   -4.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    3.9240   -4.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    4.0352   -3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    4.2119   -2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    4.3731   -1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    4.4318   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    3.6219   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    2.4670    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    2.3926    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    1.0842    2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    0.8459    3.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149    1.6404    4.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.3785    5.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.0656    5.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.3416    6.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0211    2.3086   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993    3.8301   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648    2.3445   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2320    2.7094    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    1.1604    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    3.8458    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    2.5847    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.0665    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2244    0.2369    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8165   -0.1438    3.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.4194    4.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -1.8693    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -0.0721    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    0.5596    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.5757    3.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -1.8281    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -2.7034    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -3.5618    3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -4.3597    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -2.8916    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -2.3224    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -4.9525    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -4.8314   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -2.9599   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -2.8443   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -3.8754   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -5.1730   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -4.7161   -3.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -5.9093   -3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -7.1491   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -6.9402   -3.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -2.9190   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -4.4636   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -4.7609   -4.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -3.9978   -4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -3.0563   -5.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -0.2587   -5.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    1.5716   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.2107   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -0.4056   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.6271   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4827    1.7564    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0734    1.3305   -3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.4644   -5.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5588    1.6842   -3.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    3.9153   -3.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    3.8511   -5.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1600    3.1420   -4.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8707    3.4929   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6169    5.0717   -3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    3.6136   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    5.4305   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    5.2449   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    3.8374   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    1.5431   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    2.5769    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    2.4240    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    3.2120    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.2375    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.1940    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0957    2.7668    4.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    2.0217    6.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1385   -1.4240    6.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 58138  1  0
M  END

PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))
  Mrv1652309151723112D          

 60 59  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
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  3  2  1  0  0  0  0
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 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
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 13 18  1  0  0  0  0
 13  1  1  6  0  0  0
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 19 20  2  0  0  0  0
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 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
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112666

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,42-43H,3-4,6,8-10,12,14-16,21-22,24,26-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,20-18-,25-23-/t42-,43+/m1/s1

> <INCHI_KEY>
HRSMSWUZAINFPW-YGVQOWEASA-N

> <FORMULA>
C46H80NO10P

> <MOLECULAR_WEIGHT>
838.117

> <EXACT_MASS>
837.551984778

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.71105344250842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
11.240447802232604

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
239.22480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112666
     RDKit          3D
PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))
138137  0  0  0  0  0  0  0  0999 V2000
   -7.2322    2.7567   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473    2.2111    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    2.7413    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    1.9833    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    0.5183    1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -0.1912    3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.8990    3.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -0.8565    2.2102 C   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(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))                
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      22.247  -8.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.914  -7.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.581  -8.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.041  -8.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.708  -7.797   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.375  -8.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.835  -8.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.502  -7.797   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.169  -8.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.629  -8.568   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.296  -7.797   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.962  -8.568   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.422  -8.568   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.089  -7.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.756  -8.568   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      15.579 -10.792   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.246 -10.021   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.913 -10.792   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.580 -10.021   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.247 -10.792   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.914 -10.021   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.580 -10.792   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.247 -10.021   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.914 -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   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

COMPND    HMDB0112666
HETATM    1  C1  UNL     1      -7.232   2.757  -0.959  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.247   2.211   0.485  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.127   2.741   1.249  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.204   1.983   1.774  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.105   0.518   1.734  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.019  -0.191   3.027  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.863  -0.899   3.275  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.847  -0.857   2.210  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.611  -0.359   2.896  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.481  -0.989   2.751  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.164  -2.198   1.978  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.480  -3.163   2.801  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.698  -3.622   2.488  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.398  -3.164   1.327  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.760  -4.294   0.300  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.429  -3.561  -0.885  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.018  -4.494  -1.819  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.463  -5.352  -2.799  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.419  -6.328  -2.824  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.999  -5.876  -2.845  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.174  -6.816  -3.049  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.512  -4.658  -2.694  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.646  -3.989  -2.695  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.335  -3.809  -4.070  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.110  -3.121  -4.816  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.332  -2.143  -4.340  1.00  0.00           O  
HETATM   27  P1  UNL     1       0.807  -0.767  -3.759  1.00  0.00           P  
HETATM   28  O4  UNL     1       2.221  -0.702  -3.361  1.00  0.00           O  
HETATM   29  O5  UNL     1       0.655   0.332  -5.116  1.00  0.00           O  
HETATM   30  O6  UNL     1      -0.235  -0.232  -2.528  1.00  0.00           O  
HETATM   31  C24 UNL     1       0.071   0.576  -1.579  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.163   0.650  -0.662  1.00  0.00           C  
HETATM   33  N1  UNL     1      -2.278   1.061  -1.454  1.00  0.00           N  
HETATM   34  C26 UNL     1      -1.015   1.589   0.433  1.00  0.00           C  
HETATM   35  O7  UNL     1      -1.729   2.350   0.968  1.00  0.00           O  
HETATM   36  O8  UNL     1       0.369   1.531   0.907  1.00  0.00           O  
HETATM   37  O9  UNL     1      -2.301  -2.887  -4.143  1.00  0.00           O  
HETATM   38  C27 UNL     1      -3.468  -2.657  -4.643  1.00  0.00           C  
HETATM   39  O10 UNL     1      -4.041  -3.549  -5.292  1.00  0.00           O  
HETATM   40  C28 UNL     1      -4.149  -1.308  -4.480  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.041  -0.277  -4.632  1.00  0.00           C  
HETATM   42  C30 UNL     1      -3.462   1.189  -4.535  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.211   1.977  -4.570  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.283   3.452  -4.615  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.792   3.924  -4.500  1.00  0.00           C  
HETATM   46  C34 UNL     1      -0.337   4.035  -3.087  1.00  0.00           C  
HETATM   47  C35 UNL     1       1.129   4.212  -2.839  1.00  0.00           C  
HETATM   48  C36 UNL     1       1.548   4.373  -1.388  1.00  0.00           C  
HETATM   49  C37 UNL     1       3.058   4.432  -1.290  1.00  0.00           C  
HETATM   50  C38 UNL     1       3.784   3.622  -0.620  1.00  0.00           C  
HETATM   51  C39 UNL     1       3.399   2.467   0.218  1.00  0.00           C  
HETATM   52  C40 UNL     1       4.018   2.393   1.578  1.00  0.00           C  
HETATM   53  C41 UNL     1       3.651   1.084   2.275  1.00  0.00           C  
HETATM   54  C42 UNL     1       4.343   0.846   3.595  1.00  0.00           C  
HETATM   55  C43 UNL     1       4.015   1.640   4.772  1.00  0.00           C  
HETATM   56  C44 UNL     1       2.667   1.379   5.418  1.00  0.00           C  
HETATM   57  C45 UNL     1       2.690  -0.066   5.938  1.00  0.00           C  
HETATM   58  C46 UNL     1       1.407  -0.342   6.681  1.00  0.00           C  
HETATM   59  H1  UNL     1      -8.021   2.309  -1.603  1.00  0.00           H  
HETATM   60  H2  UNL     1      -7.199   3.830  -0.995  1.00  0.00           H  
HETATM   61  H3  UNL     1      -6.265   2.344  -1.400  1.00  0.00           H  
HETATM   62  H4  UNL     1      -8.232   2.709   0.866  1.00  0.00           H  
HETATM   63  H5  UNL     1      -7.481   1.160   0.515  1.00  0.00           H  
HETATM   64  H6  UNL     1      -6.092   3.846   1.386  1.00  0.00           H  
HETATM   65  H7  UNL     1      -4.400   2.585   2.292  1.00  0.00           H  
HETATM   66  H8  UNL     1      -4.599   0.066   0.882  1.00  0.00           H  
HETATM   67  H9  UNL     1      -6.224   0.237   1.397  1.00  0.00           H  
HETATM   68  H10 UNL     1      -5.816  -0.144   3.733  1.00  0.00           H  
HETATM   69  H11 UNL     1      -3.743  -1.419   4.174  1.00  0.00           H  
HETATM   70  H12 UNL     1      -2.783  -1.869   1.804  1.00  0.00           H  
HETATM   71  H13 UNL     1      -3.043  -0.072   1.453  1.00  0.00           H  
HETATM   72  H14 UNL     1      -1.650   0.560   3.500  1.00  0.00           H  
HETATM   73  H15 UNL     1       0.376  -0.576   3.308  1.00  0.00           H  
HETATM   74  H16 UNL     1       0.426  -1.828   1.113  1.00  0.00           H  
HETATM   75  H17 UNL     1      -1.069  -2.703   1.500  1.00  0.00           H  
HETATM   76  H18 UNL     1      -0.085  -3.562   3.685  1.00  0.00           H  
HETATM   77  H19 UNL     1       2.104  -4.360   3.178  1.00  0.00           H  
HETATM   78  H20 UNL     1       3.480  -2.892   1.732  1.00  0.00           H  
HETATM   79  H21 UNL     1       2.116  -2.322   0.776  1.00  0.00           H  
HETATM   80  H22 UNL     1       3.531  -4.953   0.778  1.00  0.00           H  
HETATM   81  H23 UNL     1       1.930  -4.831  -0.054  1.00  0.00           H  
HETATM   82  H24 UNL     1       2.575  -2.960  -1.424  1.00  0.00           H  
HETATM   83  H25 UNL     1       4.091  -2.844  -0.481  1.00  0.00           H  
HETATM   84  H26 UNL     1       4.938  -3.875  -2.296  1.00  0.00           H  
HETATM   85  H27 UNL     1       4.756  -5.173  -1.090  1.00  0.00           H  
HETATM   86  H28 UNL     1       3.336  -4.716  -3.776  1.00  0.00           H  
HETATM   87  H29 UNL     1       4.467  -5.909  -3.224  1.00  0.00           H  
HETATM   88  H30 UNL     1       2.603  -7.149  -2.058  1.00  0.00           H  
HETATM   89  H31 UNL     1       2.574  -6.940  -3.804  1.00  0.00           H  
HETATM   90  H32 UNL     1      -0.429  -2.919  -2.371  1.00  0.00           H  
HETATM   91  H33 UNL     1      -1.347  -4.464  -1.972  1.00  0.00           H  
HETATM   92  H34 UNL     1      -1.440  -4.761  -4.539  1.00  0.00           H  
HETATM   93  H35 UNL     1       0.612  -3.998  -4.907  1.00  0.00           H  
HETATM   94  H36 UNL     1      -0.444  -3.056  -5.979  1.00  0.00           H  
HETATM   95  H37 UNL     1       0.216  -0.259  -5.849  1.00  0.00           H  
HETATM   96  H38 UNL     1       0.340   1.572  -2.027  1.00  0.00           H  
HETATM   97  H39 UNL     1       0.893   0.211  -0.901  1.00  0.00           H  
HETATM   98  H40 UNL     1      -1.319  -0.406  -0.287  1.00  0.00           H  
HETATM   99  H41 UNL     1      -3.178   0.627  -1.200  1.00  0.00           H  
HETATM  100  H42 UNL     1      -2.382   2.103  -1.359  1.00  0.00           H  
HETATM  101  H43 UNL     1       0.483   1.756   1.895  1.00  0.00           H  
HETATM  102  H44 UNL     1      -4.887  -1.235  -5.293  1.00  0.00           H  
HETATM  103  H45 UNL     1      -4.701  -1.218  -3.537  1.00  0.00           H  
HETATM  104  H46 UNL     1      -2.229  -0.589  -4.013  1.00  0.00           H  
HETATM  105  H47 UNL     1      -2.656  -0.391  -5.723  1.00  0.00           H  
HETATM  106  H48 UNL     1      -4.073   1.330  -3.565  1.00  0.00           H  
HETATM  107  H49 UNL     1      -4.171   1.464  -5.326  1.00  0.00           H  
HETATM  108  H50 UNL     1      -1.732   1.680  -5.572  1.00  0.00           H  
HETATM  109  H51 UNL     1      -1.559   1.684  -3.761  1.00  0.00           H  
HETATM  110  H52 UNL     1      -2.855   3.915  -3.741  1.00  0.00           H  
HETATM  111  H53 UNL     1      -2.623   3.851  -5.540  1.00  0.00           H  
HETATM  112  H54 UNL     1      -0.636   4.863  -5.072  1.00  0.00           H  
HETATM  113  H55 UNL     1      -0.160   3.142  -4.992  1.00  0.00           H  
HETATM  114  H56 UNL     1      -0.679   5.188  -2.839  1.00  0.00           H  
HETATM  115  H57 UNL     1      -0.871   3.493  -2.378  1.00  0.00           H  
HETATM  116  H58 UNL     1       1.644   3.280  -3.237  1.00  0.00           H  
HETATM  117  H59 UNL     1       1.617   5.072  -3.356  1.00  0.00           H  
HETATM  118  H60 UNL     1       1.152   3.614  -0.768  1.00  0.00           H  
HETATM  119  H61 UNL     1       1.252   5.430  -1.106  1.00  0.00           H  
HETATM  120  H62 UNL     1       3.586   5.245  -1.881  1.00  0.00           H  
HETATM  121  H63 UNL     1       4.883   3.837  -0.649  1.00  0.00           H  
HETATM  122  H64 UNL     1       3.579   1.543  -0.289  1.00  0.00           H  
HETATM  123  H65 UNL     1       2.301   2.577   0.487  1.00  0.00           H  
HETATM  124  H66 UNL     1       5.118   2.424   1.559  1.00  0.00           H  
HETATM  125  H67 UNL     1       3.711   3.212   2.227  1.00  0.00           H  
HETATM  126  H68 UNL     1       3.832   0.237   1.609  1.00  0.00           H  
HETATM  127  H69 UNL     1       2.518   1.194   2.525  1.00  0.00           H  
HETATM  128  H70 UNL     1       4.260  -0.252   3.870  1.00  0.00           H  
HETATM  129  H71 UNL     1       5.471   0.910   3.439  1.00  0.00           H  
HETATM  130  H72 UNL     1       4.787   1.525   5.599  1.00  0.00           H  
HETATM  131  H73 UNL     1       4.096   2.767   4.580  1.00  0.00           H  
HETATM  132  H74 UNL     1       2.592   2.022   6.278  1.00  0.00           H  
HETATM  133  H75 UNL     1       1.846   1.405   4.710  1.00  0.00           H  
HETATM  134  H76 UNL     1       3.527  -0.194   6.699  1.00  0.00           H  
HETATM  135  H77 UNL     1       2.817  -0.766   5.125  1.00  0.00           H  
HETATM  136  H78 UNL     1       1.533  -0.155   7.785  1.00  0.00           H  
HETATM  137  H79 UNL     1       0.537   0.223   6.337  1.00  0.00           H  
HETATM  138  H80 UNL     1       1.139  -1.424   6.597  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4    4   64
CONECT    4    5   65
CONECT    5    6   66   67
CONECT    6    7    7   68
CONECT    7    8   69
CONECT    8    9   70   71
CONECT    9   10   10   72
CONECT   10   11   73
CONECT   11   12   74   75
CONECT   12   13   13   76
CONECT   13   14   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   90   91
CONECT   24   25   37   92
CONECT   25   26   93   94
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   95
CONECT   30   31
CONECT   31   32   96   97
CONECT   32   33   34   98
CONECT   33   99  100
CONECT   34   35   35   36
CONECT   36  101
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  102  103
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45   46  112  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49  118  119
CONECT   49   50   50  120
CONECT   50   51  121
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53   54  126  127
CONECT   54   55  128  129
CONECT   55   56  130  131
CONECT   56   57  132  133
CONECT   57   58  134  135
CONECT   58  136  137  138
END

HMDB0112666
     RDKit          3D
PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))
138137  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-eicosatetraenoyl-2-eicosenoyl-sn-glycero-3-phosphoserine	SMPDB, HMDB
PS(20:4/20:1)	SMPDB, HMDB
PS(20:4n3/20:1n9)	SMPDB, HMDB
PS(20:4w3/20:1w9)	SMPDB, HMDB
PS(40:5)	SMPDB, HMDB
Pser(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))	SMPDB, HMDB
Pser(20:4/20:1)	SMPDB, HMDB
Pser(20:4n3/20:1n9)	SMPDB, HMDB
Pser(20:4w3/20:1w9)	SMPDB, HMDB
Pser(40:5)	SMPDB, HMDB
Phosphatidylserine(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))	SMPDB, HMDB
Phosphatidylserine(20:4/20:1)	SMPDB, HMDB
Phosphatidylserine(20:4n3/20:1n9)	SMPDB, HMDB
Phosphatidylserine(20:4w3/20:1w9)	SMPDB, HMDB
Phosphatidylserine(40:5)	SMPDB, HMDB
PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))	SMPDB
PS(20:4/20:1)	Lipid Annotator
Phosphatidylserine(20:4/20:1)	Lipid Annotator
PSer(20:4/20:1)	Lipid Annotator
PSer(40:5)	Lipid Annotator
PS(40:5)	Lipid Annotator
1-eicsoatetraenoyl-2-eicosenoyl-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
1-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(11-eicosenoyl)-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
(2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphoryl}oxy)propanoate	Generator, HMDB

Chemical Formula

C₄₆H₈₀NO₁₀P

Average Molecular Weight

838.117

Monoisotopic Molecular Weight

837.551984778

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC)C(O)=O

InChI Identifier

InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,42-43H,3-4,6,8-10,12,14-16,21-22,24,26-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,20-18-,25-23-/t42-,43+/m1/s1

InChI Key

HRSMSWUZAINFPW-YGVQOWEASA-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. 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.

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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0112666)

golgi apparatus membrane (HMDB: HMDB0112666)
cell membrane (HMDB: HMDB0112666)

Cell

All cells and tissues (HMDB: HMDB0112666)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0112666)
Phosphatidylcholine Biosynthesis PC(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) (PathBank: SMP0014750)
Phosphatidylethanolamine Biosynthesis PE(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) (PathBank: SMP0015590)

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	5.28	ALOGPS
logP	11.24	ChemAxon
logS	-7.1	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	43	ChemAxon
Refractivity	239.22 m³·mol⁻¹	ChemAxon
Polarizability	97.71 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
DeepCCS	[M+H]+	311.462	30932474
DeepCCS	[M-H]-	309.566	30932474
DeepCCS	[M-2H]-	342.809	30932474
DeepCCS	[M+Na]+	317.241	30932474
AllCCS	[M+H]+	296.5	32859911
AllCCS	[M+H-H2O]+	296.6	32859911
AllCCS	[M+NH4]+	296.4	32859911
AllCCS	[M+Na]+	296.4	32859911
AllCCS	[M-H]-	288.4	32859911
AllCCS	[M+Na-2H]-	295.6	32859911
AllCCS	[M+HCOO]-	303.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC)C(O)=O	5761.0	Standard polar	33892256
PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC)C(O)=O	5125.6	Standard non polar	33892256
PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC)C(O)=O	5899.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 10V, Positive-QTOF	splash10-14i6-0000009990-c5a505ddd62ffb8ca3df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 20V, Positive-QTOF	splash10-0k96-0900009990-8c00ecfa4b8a3fcfa26b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 40V, Positive-QTOF	splash10-0k96-0900009990-8c00ecfa4b8a3fcfa26b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 10V, Positive-QTOF	splash10-03k9-0000001690-65d943e1c96c2c697b61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 20V, Positive-QTOF	splash10-03di-0000000290-9cad889415ece7583a31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 40V, Positive-QTOF	splash10-0a4i-0090003310-2a935c4707fc9400ebe6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 10V, Negative-QTOF	splash10-000i-0000000090-eecf3b610497c882b440	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 20V, Negative-QTOF	splash10-000i-0000000190-852cd9d61d99074fe56f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 40V, Negative-QTOF	splash10-0k9b-0007900530-c565c82ab0279656ad42	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 10V, Positive-QTOF	splash10-000i-0000001090-c68a6ab535aad8a24006	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 20V, Positive-QTOF	splash10-0udr-0003069160-706f5fe63eeea0bfa9d3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) 40V, Positive-QTOF	splash10-0udi-0003069110-aa4d2ed7170b01682a90	2021-09-25	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(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))		Not Available
Phosphatidylethanolamine Biosynthesis PE(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))		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

131819877

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

Not Available

Showing metabocard for PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) (HMDB0112666)

MOL for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

3D MOL for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

3D SDF for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

3D-SDF for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

PDB for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

3D PDB for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

SMILES for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

INCHI for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

Structure for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

3D Structure for HMDB0112666 (PS(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra