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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 17:29:18 UTC

Update Date

2022-11-30 19:24:31 UTC

HMDB ID

HMDB0112394

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(18:1(11Z)/20:2(11Z,14Z))

Description

PS(18:1(11Z)/20:2(11Z,14Z)) 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(18:1(11Z)/20:2(11Z,14Z)), in particular, consists of one chain of cis-vaccenic acid at the C-1 position and one chain of eicosadienoic 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(18:1(11Z)/20:2(11Z,14Z))
  Mrv1652309151722572D          

 58 57  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
    9.7757   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -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
    8.3458   -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
    6.0925   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -5.3684    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  1  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  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38  7  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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
M  END

HMDB0112394
     RDKit          3D
PS(18:1(11Z)/20:2(11Z,14Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -3.8678    3.4277    2.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    4.3410    3.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708    3.7637    3.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    2.6626    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    1.4010    4.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    0.4554    5.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308   -0.7212    4.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674   -1.3102    3.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3489   -2.5974    3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -2.7906    2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -1.7830    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -2.1375    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877   -2.3094   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195   -2.6093   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -1.4596   -2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -0.1630   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522    0.9821   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    1.1116   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    2.2996   -2.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    2.3187   -2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    1.4031   -1.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    3.2816   -2.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    3.2242   -1.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4423    4.3435   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    4.2340   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    3.2088    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    2.1816    0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    3.1469    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.7429    1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    1.6420    2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    0.2055    3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -0.3320    3.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -1.7274    4.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437   -2.1906    5.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470   -2.0394    4.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -2.6210    3.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995   -4.0510    3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706   -4.5883    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597   -3.7592    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -4.0388   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -5.4706   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -5.8564   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -7.3090   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -7.8165   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    3.1950   -2.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    4.2742   -3.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    4.0940   -4.5936 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6144    2.8458   -4.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    5.4043   -4.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    3.8984   -6.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    2.9062   -6.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    2.6846   -8.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6593    3.8764   -9.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.1519   -8.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    1.1394   -7.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    2.7620   -9.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    2.5373    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203    3.9670    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    3.1512    3.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    5.2425    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    4.7817    4.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1239    4.5847    3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435    3.4687    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    2.3473    3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840    3.0050    5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    1.5714    4.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    1.0295    3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811    0.7579    6.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4510   -1.3216    5.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -0.5938    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1702   -1.5913    3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281   -3.4240    3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -3.7863    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516   -0.7505    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -1.8112    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -2.9940   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -1.2181   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227   -3.2082    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362   -1.4590   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -3.5099   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1252   -2.7140   -2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -1.4897   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219   -1.7043   -3.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1109   -0.1882   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.0936   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.8833   -4.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011    1.9427   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    1.3543   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    0.2027   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    2.0417   -4.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141    3.2239   -2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    2.2886   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    4.4297   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    5.3524   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    3.9144    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    3.3796    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    1.0765    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PS(18:1(11Z)/20:2(11Z,14Z))
  Mrv1652309151722572D          

 58 57  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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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38  7  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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
M  END
> <DATABASE_ID>
HMDB0112394

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,40-41H,3-10,12,15,18,20-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,19-17-/t40-,41+/m1/s1

> <INCHI_KEY>
SKGJYUSTRBEFGF-IPXPVBFCSA-N

> <FORMULA>
C44H80NO10P

> <MOLECULAR_WEIGHT>
814.095

> <EXACT_MASS>
813.551984778

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.0057163744431

> <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,14Z)-icosa-11,14-dienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
11.07515378556594

> <ALOGPS_LOGS>
-7.11

> <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>
227.78960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112394
     RDKit          3D
PS(18:1(11Z)/20:2(11Z,14Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -3.8678    3.4277    2.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    4.3410    3.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708    3.7637    3.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    2.6626    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    1.4010    4.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    0.4554    5.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308   -0.7212    4.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674   -1.3102    3.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3489   -2.5974    3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -2.7906    2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -1.7830    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -2.1375    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877   -2.3094   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4044   -1.4596   -2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3522    0.9821   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    1.1116   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    2.2996   -2.9918 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(18:1(11Z)/20:2(11Z,14Z))                       
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
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HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
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HETATM   33  C   UNK     0      11.376  -7.797   0.000  0.00  0.00           C+0
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HETATM   46  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.452 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.119 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.579 -10.792   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.246 -10.021   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.913 -10.792   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.373 -10.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.040 -10.021   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.707 -10.792   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.373 -10.021   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.040 -10.792   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.707 -10.021   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   38                                                       
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                                                            
CONECT   38    7   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

COMPND    HMDB0112394
HETATM    1  C1  UNL     1      -3.868   3.428   2.964  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.998   4.341   3.290  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.371   3.764   3.175  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.735   2.663   4.091  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.925   1.401   4.037  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.534   0.455   5.018  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.031  -0.721   4.727  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.067  -1.310   3.358  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.349  -2.597   3.264  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.327  -2.791   2.496  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.738  -1.783   1.627  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.780  -2.137   0.140  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.188  -2.309  -0.366  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.119  -2.609  -1.859  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.404  -1.460  -2.569  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.108  -0.163  -2.357  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.352   0.982  -3.004  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.001   1.112  -2.375  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.247   2.300  -2.992  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.926   2.319  -2.271  1.00  0.00           C  
HETATM   21  O1  UNL     1      -1.644   1.403  -1.416  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.953   3.282  -2.463  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.278   3.224  -1.745  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.442   4.344  -0.775  1.00  0.00           C  
HETATM   25  O3  UNL     1       1.679   4.234  -0.116  1.00  0.00           O  
HETATM   26  C23 UNL     1       2.147   3.209   0.622  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.406   2.182   0.759  1.00  0.00           O  
HETATM   28  C24 UNL     1       3.484   3.147   1.316  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.713   1.743   1.839  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.004   1.642   2.576  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.264   0.205   3.042  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.197  -0.332   3.932  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.426  -1.727   4.320  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.544  -2.191   5.113  1.00  0.00           C  
HETATM   35  C31 UNL     1       6.947  -2.039   4.732  1.00  0.00           C  
HETATM   36  C32 UNL     1       7.387  -2.621   3.421  1.00  0.00           C  
HETATM   37  C33 UNL     1       7.200  -4.051   3.249  1.00  0.00           C  
HETATM   38  C34 UNL     1       6.471  -4.588   2.301  1.00  0.00           C  
HETATM   39  C35 UNL     1       5.760  -3.759   1.305  1.00  0.00           C  
HETATM   40  C36 UNL     1       6.218  -4.039  -0.112  1.00  0.00           C  
HETATM   41  C37 UNL     1       5.954  -5.471  -0.497  1.00  0.00           C  
HETATM   42  C38 UNL     1       4.509  -5.856  -0.457  1.00  0.00           C  
HETATM   43  C39 UNL     1       4.424  -7.309  -0.902  1.00  0.00           C  
HETATM   44  C40 UNL     1       3.013  -7.817  -0.912  1.00  0.00           C  
HETATM   45  C41 UNL     1       1.405   3.195  -2.713  1.00  0.00           C  
HETATM   46  O5  UNL     1       1.490   4.274  -3.562  1.00  0.00           O  
HETATM   47  P1  UNL     1       2.837   4.094  -4.594  1.00  0.00           P  
HETATM   48  O6  UNL     1       3.614   2.846  -4.216  1.00  0.00           O  
HETATM   49  O7  UNL     1       3.895   5.404  -4.457  1.00  0.00           O  
HETATM   50  O8  UNL     1       2.256   3.898  -6.160  1.00  0.00           O  
HETATM   51  C42 UNL     1       2.991   2.906  -6.787  1.00  0.00           C  
HETATM   52  C43 UNL     1       2.534   2.685  -8.204  1.00  0.00           C  
HETATM   53  N1  UNL     1       2.659   3.876  -9.019  1.00  0.00           N  
HETATM   54  C44 UNL     1       1.159   2.152  -8.275  1.00  0.00           C  
HETATM   55  O9  UNL     1       0.840   1.139  -7.599  1.00  0.00           O  
HETATM   56  O10 UNL     1       0.232   2.762  -9.076  1.00  0.00           O  
HETATM   57  H1  UNL     1      -4.196   2.537   2.370  1.00  0.00           H  
HETATM   58  H2  UNL     1      -3.120   3.967   2.276  1.00  0.00           H  
HETATM   59  H3  UNL     1      -3.239   3.151   3.828  1.00  0.00           H  
HETATM   60  H4  UNL     1      -4.906   5.243   2.616  1.00  0.00           H  
HETATM   61  H5  UNL     1      -4.835   4.782   4.326  1.00  0.00           H  
HETATM   62  H6  UNL     1      -7.124   4.585   3.326  1.00  0.00           H  
HETATM   63  H7  UNL     1      -6.543   3.469   2.093  1.00  0.00           H  
HETATM   64  H8  UNL     1      -7.795   2.347   3.866  1.00  0.00           H  
HETATM   65  H9  UNL     1      -6.684   3.005   5.172  1.00  0.00           H  
HETATM   66  H10 UNL     1      -4.868   1.571   4.367  1.00  0.00           H  
HETATM   67  H11 UNL     1      -5.922   1.029   3.022  1.00  0.00           H  
HETATM   68  H12 UNL     1      -6.581   0.758   6.077  1.00  0.00           H  
HETATM   69  H13 UNL     1      -7.451  -1.322   5.541  1.00  0.00           H  
HETATM   70  H14 UNL     1      -6.760  -0.594   2.596  1.00  0.00           H  
HETATM   71  H15 UNL     1      -8.170  -1.591   3.158  1.00  0.00           H  
HETATM   72  H16 UNL     1      -6.728  -3.424   3.899  1.00  0.00           H  
HETATM   73  H17 UNL     1      -4.862  -3.786   2.496  1.00  0.00           H  
HETATM   74  H18 UNL     1      -5.052  -0.750   1.746  1.00  0.00           H  
HETATM   75  H19 UNL     1      -3.609  -1.811   1.857  1.00  0.00           H  
HETATM   76  H20 UNL     1      -4.139  -2.994  -0.072  1.00  0.00           H  
HETATM   77  H21 UNL     1      -4.365  -1.218  -0.364  1.00  0.00           H  
HETATM   78  H22 UNL     1      -6.623  -3.208   0.120  1.00  0.00           H  
HETATM   79  H23 UNL     1      -6.836  -1.459  -0.135  1.00  0.00           H  
HETATM   80  H24 UNL     1      -5.521  -3.510  -2.002  1.00  0.00           H  
HETATM   81  H25 UNL     1      -7.125  -2.714  -2.302  1.00  0.00           H  
HETATM   82  H26 UNL     1      -4.350  -1.490  -2.349  1.00  0.00           H  
HETATM   83  H27 UNL     1      -5.522  -1.704  -3.664  1.00  0.00           H  
HETATM   84  H28 UNL     1      -7.111  -0.188  -2.865  1.00  0.00           H  
HETATM   85  H29 UNL     1      -6.244   0.094  -1.284  1.00  0.00           H  
HETATM   86  H30 UNL     1      -5.272   0.883  -4.088  1.00  0.00           H  
HETATM   87  H31 UNL     1      -5.901   1.943  -2.762  1.00  0.00           H  
HETATM   88  H32 UNL     1      -4.081   1.354  -1.276  1.00  0.00           H  
HETATM   89  H33 UNL     1      -3.373   0.203  -2.449  1.00  0.00           H  
HETATM   90  H34 UNL     1      -3.123   2.042  -4.062  1.00  0.00           H  
HETATM   91  H35 UNL     1      -3.814   3.224  -2.872  1.00  0.00           H  
HETATM   92  H36 UNL     1       0.220   2.289  -1.130  1.00  0.00           H  
HETATM   93  H37 UNL     1      -0.410   4.430  -0.058  1.00  0.00           H  
HETATM   94  H38 UNL     1       0.453   5.352  -1.290  1.00  0.00           H  
HETATM   95  H39 UNL     1       3.504   3.914   2.125  1.00  0.00           H  
HETATM   96  H40 UNL     1       4.227   3.380   0.529  1.00  0.00           H  
HETATM   97  H41 UNL     1       3.671   1.076   0.961  1.00  0.00           H  
HETATM   98  H42 UNL     1       2.862   1.557   2.541  1.00  0.00           H  
HETATM   99  H43 UNL     1       5.049   2.309   3.439  1.00  0.00           H  
HETATM  100  H44 UNL     1       5.833   1.894   1.885  1.00  0.00           H  
HETATM  101  H45 UNL     1       5.326  -0.465   2.152  1.00  0.00           H  
HETATM  102  H46 UNL     1       6.238   0.221   3.525  1.00  0.00           H  
HETATM  103  H47 UNL     1       3.233  -0.250   3.325  1.00  0.00           H  
HETATM  104  H48 UNL     1       3.978   0.350   4.796  1.00  0.00           H  
HETATM  105  H49 UNL     1       3.471  -2.058   4.892  1.00  0.00           H  
HETATM  106  H50 UNL     1       4.323  -2.427   3.407  1.00  0.00           H  
HETATM  107  H51 UNL     1       5.382  -3.322   5.276  1.00  0.00           H  
HETATM  108  H52 UNL     1       5.364  -1.824   6.192  1.00  0.00           H  
HETATM  109  H53 UNL     1       7.527  -2.707   5.501  1.00  0.00           H  
HETATM  110  H54 UNL     1       7.443  -1.078   4.882  1.00  0.00           H  
HETATM  111  H55 UNL     1       7.118  -1.965   2.599  1.00  0.00           H  
HETATM  112  H56 UNL     1       8.542  -2.490   3.458  1.00  0.00           H  
HETATM  113  H57 UNL     1       7.718  -4.704   3.981  1.00  0.00           H  
HETATM  114  H58 UNL     1       6.368  -5.700   2.220  1.00  0.00           H  
HETATM  115  H59 UNL     1       5.835  -2.678   1.441  1.00  0.00           H  
HETATM  116  H60 UNL     1       4.658  -4.036   1.368  1.00  0.00           H  
HETATM  117  H61 UNL     1       5.709  -3.384  -0.842  1.00  0.00           H  
HETATM  118  H62 UNL     1       7.325  -3.814  -0.140  1.00  0.00           H  
HETATM  119  H63 UNL     1       6.375  -5.622  -1.523  1.00  0.00           H  
HETATM  120  H64 UNL     1       6.511  -6.179   0.161  1.00  0.00           H  
HETATM  121  H65 UNL     1       4.161  -5.832   0.604  1.00  0.00           H  
HETATM  122  H66 UNL     1       3.885  -5.247  -1.130  1.00  0.00           H  
HETATM  123  H67 UNL     1       4.814  -7.382  -1.951  1.00  0.00           H  
HETATM  124  H68 UNL     1       5.036  -7.937  -0.248  1.00  0.00           H  
HETATM  125  H69 UNL     1       2.659  -8.073  -1.927  1.00  0.00           H  
HETATM  126  H70 UNL     1       2.353  -7.006  -0.505  1.00  0.00           H  
HETATM  127  H71 UNL     1       2.885  -8.684  -0.231  1.00  0.00           H  
HETATM  128  H72 UNL     1       1.336   2.219  -3.261  1.00  0.00           H  
HETATM  129  H73 UNL     1       2.398   3.134  -2.186  1.00  0.00           H  
HETATM  130  H74 UNL     1       3.389   6.175  -4.141  1.00  0.00           H  
HETATM  131  H75 UNL     1       2.884   1.942  -6.224  1.00  0.00           H  
HETATM  132  H76 UNL     1       4.077   3.159  -6.806  1.00  0.00           H  
HETATM  133  H77 UNL     1       3.231   1.925  -8.685  1.00  0.00           H  
HETATM  134  H78 UNL     1       3.653   4.191  -9.077  1.00  0.00           H  
HETATM  135  H79 UNL     1       2.124   4.658  -8.579  1.00  0.00           H  
HETATM  136  H80 UNL     1       0.183   3.763  -9.186  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   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   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   45   92
CONECT   24   25   93   94
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38   38  113
CONECT   38   39  114
CONECT   39   40  115  116
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44  123  124
CONECT   44  125  126  127
CONECT   45   46  128  129
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  130
CONECT   50   51
CONECT   51   52  131  132
CONECT   52   53   54  133
CONECT   53  134  135
CONECT   54   55   55   56
CONECT   56  136
END

HMDB0112394
     RDKit          3D
PS(18:1(11Z)/20:2(11Z,14Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -3.8678    3.4277    2.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    4.3410    3.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708    3.7637    3.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    2.6626    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    1.4010    4.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    0.4554    5.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308   -0.7212    4.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674   -1.3102    3.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3489   -2.5974    3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -2.7906    2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -1.7830    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -2.1375    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877   -2.3094   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195   -2.6093   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -1.4596   -2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -0.1630   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522    0.9821   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    1.1116   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-cis-vaccenoyl-2-eicosadienoyl-sn-glycero-3-phosphoserine	SMPDB, HMDB
PS(18:1/20:2)	SMPDB, HMDB
PS(18:1n7/20:2n6)	SMPDB, HMDB
PS(18:1w7/20:2w6)	SMPDB, HMDB
PS(38:3)	SMPDB, HMDB
Pser(18:1(11Z)/20:2(11Z,14Z))	SMPDB, HMDB
Pser(18:1/20:2)	SMPDB, HMDB
Pser(18:1n7/20:2n6)	SMPDB, HMDB
Pser(18:1w7/20:2w6)	SMPDB, HMDB
Pser(38:3)	SMPDB, HMDB
Phosphatidylserine(18:1(11Z)/20:2(11Z,14Z))	SMPDB, HMDB
Phosphatidylserine(18:1/20:2)	SMPDB, HMDB
Phosphatidylserine(18:1n7/20:2n6)	SMPDB, HMDB
Phosphatidylserine(18:1w7/20:2w6)	SMPDB, HMDB
Phosphatidylserine(38:3)	SMPDB, HMDB
PS(18:1(11Z)/20:2(11Z,14Z))	SMPDB
PS(18:1/20:2)	Lipid Annotator
Phosphatidylserine(18:1/20:2)	Lipid Annotator
PSer(18:1/20:2)	Lipid Annotator
PSer(38:3)	Lipid Annotator
PS(38:3)	Lipid Annotator
1-(11Z-octadecenoyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
1-vaccenoyl-2-eicosadienoyl-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
(2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)propanoate	Generator, HMDB

Chemical Formula

C₄₄H₈₀NO₁₀P

Average Molecular Weight

814.095

Monoisotopic Molecular Weight

813.551984778

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,40-41H,3-10,12,15,18,20-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,19-17-/t40-,41+/m1/s1

InChI Key

SKGJYUSTRBEFGF-IPXPVBFCSA-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: HMDB0112394)

golgi apparatus membrane (HMDB: HMDB0112394)
cell membrane (HMDB: HMDB0112394)

Cell

All cells and tissues (HMDB: HMDB0112394)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0112394)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/20:2(11Z,14Z)) (PathBank: SMP0014404)
Phosphatidylethanolamine Biosynthesis PE(18:1(11Z)/20:2(11Z,14Z)) (PathBank: SMP0015243)

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	5.19	ALOGPS
logP	11.08	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	227.79 m³·mol⁻¹	ChemAxon
Polarizability	96.01 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]+	299.922	31661259
DarkChem	[M-H]-	282.716	31661259
DeepCCS	[M+H]+	292.628	30932474
DeepCCS	[M-H]-	290.233	30932474
DeepCCS	[M-2H]-	323.186	30932474
DeepCCS	[M+Na]+	298.541	30932474
AllCCS	[M+H]+	293.7	32859911
AllCCS	[M+H-H2O]+	293.7	32859911
AllCCS	[M+NH4]+	293.6	32859911
AllCCS	[M+Na]+	293.6	32859911
AllCCS	[M-H]-	284.8	32859911
AllCCS	[M+Na-2H]-	291.6	32859911
AllCCS	[M+HCOO]-	299.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(18:1(11Z)/20:2(11Z,14Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)C(O)=O	5419.8	Standard polar	33892256
PS(18:1(11Z)/20:2(11Z,14Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)C(O)=O	4962.4	Standard non polar	33892256
PS(18:1(11Z)/20:2(11Z,14Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)C(O)=O	5728.5	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(18:1(11Z)/20:2(11Z,14Z)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	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(18:1(11Z)/20:2(11Z,14Z)) 10V, Negative-QTOF	splash10-03di-0000000090-54a78db9ba8da732cb53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 20V, Negative-QTOF	splash10-03di-0000000190-0a5b6329ace4b7f9ad11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 40V, Negative-QTOF	splash10-07gl-0033900530-85d7add019ab618639eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 10V, Positive-QTOF	splash10-000j-0000001690-11fd625f25691a00a802	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 20V, Positive-QTOF	splash10-000i-0000000290-787026039b9f0f3de82b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 40V, Positive-QTOF	splash10-0a4i-0090003310-3837583932453b1d4223	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 10V, Positive-QTOF	splash10-03di-0000001090-d9f207476daa17cb3446	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 20V, Positive-QTOF	splash10-01t9-0003069160-7fa765f657b0d9658b8c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 40V, Positive-QTOF	splash10-004i-0003069110-fe5cb43f7ea27a743712	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 10V, Positive-QTOF	splash10-00ji-0000009990-b29a7aa9d101aa900c6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 20V, Positive-QTOF	splash10-00jo-0900009990-72948ff42ce4664295cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:1(11Z)/20:2(11Z,14Z)) 40V, Positive-QTOF	splash10-00jo-0900009990-72948ff42ce4664295cc	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(18:1(11Z)/20:2(11Z,14Z))		Not Available
Phosphatidylethanolamine Biosynthesis PE(18:1(11Z)/20:2(11Z,14Z))		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

131819749

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(18:1(11Z)/20:2(11Z,14Z)) (HMDB0112394)

MOL for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

3D MOL for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

3D SDF for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

3D-SDF for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

PDB for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

3D PDB for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

SMILES for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

INCHI for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

Structure for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

3D Structure for HMDB0112394 (PS(18:1(11Z)/20:2(11Z,14Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra