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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 18:18:04 UTC

Update Date

2022-11-30 19:24:36 UTC

HMDB ID

HMDB0112594

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(20:3(5Z,8Z,11Z)/14:1(9Z))

Description

PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 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(20:3(5Z,8Z,11Z)/14:1(9Z)), in particular, consists of one chain of mead acid at the C-1 position and one chain of myristoleic 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(20:3(5Z,8Z,11Z)/14:1(9Z))
  Mrv1652309151723072D          

 54 53  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1413   -5.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0931   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1256   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -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
    3.0158   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   -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
    9.7741   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600   -5.3684    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
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13  1  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  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
 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  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0112594
     RDKit          3D
PS(20:3(5Z,8Z,11Z)/14:1(9Z))
122121  0  0  0  0  0  0  0  0999 V2000
   -7.1513    4.7908   -2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5804    4.7067   -2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1477    3.3397   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2069    2.5365   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765    2.2528   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    0.9995   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1979   -0.1920   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7029   -1.1201   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8018   -1.8535    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -1.0664    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   -2.0513    2.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -1.2275    3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -0.4089    2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -1.3103    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -2.5192    2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -0.7113    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -1.5781    0.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2124   -1.1336    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -0.9579    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    0.0763    2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.9368    2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.3174    4.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    1.0854    4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.3384    3.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -0.9484    4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -1.1695    5.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -0.2741    5.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -1.0100    4.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.6711    3.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    0.5830    3.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    0.2753    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    0.7054    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    1.5305    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    2.8729    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488    2.6769   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4530    1.9685   -1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    2.7292   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956    1.9764   -2.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7203    1.7546   -3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892    3.0349   -4.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.6335   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -2.1293   -0.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -2.2839   -2.3739 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4390   -2.9515   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.7634   -3.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -3.1632   -3.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -4.1217   -4.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -4.8983   -5.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9699   -5.8889   -5.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -5.5047   -4.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -4.7766   -3.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -6.8702   -4.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6145    3.8616   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043    5.5608   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566    5.2079   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2025    5.3639   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6690    5.1746   -3.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6243    2.8106   -3.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2211    3.4729   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8865    1.6607   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8454    3.1874   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427    3.0518   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5519    1.0180   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536   -0.0122   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936   -0.7750   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4727   -0.5356    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3694   -1.9197   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203   -2.5806    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2150   -2.5877    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3995   -0.3336    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098   -0.5353    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977   -2.7739    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763   -2.6444    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987   -0.5804    4.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -1.9470    4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3772    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    0.1945    3.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -2.6289    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.2050    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -1.9852    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.6453    4.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.9511    4.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.0256    3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.3958    5.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    0.0717    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.9861    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -1.7009    4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -2.1412    5.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    0.7518    5.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -0.2539    6.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -1.9632    5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -1.3250    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    1.0135    3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803    1.3559    3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.3451    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.4385   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963    0.9842    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235    1.6375    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    3.3384    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    3.5077    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068    3.6801   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    2.1742   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964    0.9407   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7022    3.7610   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863    2.7511   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7937    2.6099   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9652    1.0241   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6800    1.2817   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52122  1  0
M  END

PS(20:3(5Z,8Z,11Z)/14:1(9Z))
  Mrv1652309151723072D          

 54 53  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
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   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0931   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8398   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3122   -6.5530    0.0000 O   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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  3 14  1  1  0  0  0
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  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
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  9  8  2  0  0  0  0
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 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
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 13  1  1  6  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 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
 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  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112594

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,16-17,19-20,23,25,36-37H,3-9,11,13-15,18,21-22,24,26-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,17-16-,20-19-,25-23-/t36-,37+/m1/s1

> <INCHI_KEY>
BTEITDYTNWWABG-HJMCBIMPSA-N

> <FORMULA>
C40H70NO10P

> <MOLECULAR_WEIGHT>
755.971

> <EXACT_MASS>
755.473734456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.09179297274552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
8.934957468899379

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655375

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991784574

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
210.50220000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112594
     RDKit          3D
PS(20:3(5Z,8Z,11Z)/14:1(9Z))
122121  0  0  0  0  0  0  0  0999 V2000
   -7.1513    4.7908   -2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5804    4.7067   -2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1477    3.3397   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2069    2.5365   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765    2.2528   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    0.9995   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1979   -0.1920   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7029   -1.1201   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8018   -1.8535    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -1.0664    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   -2.0513    2.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -1.2275    3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -0.4089    2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -1.3103    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5139   -0.7113    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2124   -1.1336    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -0.9579    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0037    0.3174    4.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0843   -2.2839   -2.3739 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4390   -2.9515   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.7634   -3.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -3.1632   -3.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -4.1217   -4.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -4.8983   -5.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9699   -5.8889   -5.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -5.5047   -4.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -4.7766   -3.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -6.8702   -4.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6145    3.8616   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043    5.5608   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566    5.2079   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2025    5.3639   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6690    5.1746   -3.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6243    2.8106   -3.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2211    3.4729   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8865    1.6607   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8454    3.1874   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427    3.0518   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5519    1.0180   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536   -0.0122   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936   -0.7750   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4727   -0.5356    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3694   -1.9197   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203   -2.5806    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2150   -2.5877    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3995   -0.3336    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098   -0.5353    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977   -2.7739    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763   -2.6444    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987   -0.5804    4.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -1.9470    4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3772    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    0.1945    3.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -2.6289    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.2050    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -1.9852    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.6453    4.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.9511    4.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.0256    3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.3958    5.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    0.0717    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.9861    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -1.7009    4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -2.1412    5.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    0.7518    5.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -0.2539    6.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -1.9632    5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -1.3250    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    1.0135    3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803    1.3559    3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.3451    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.4385   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963    0.9842    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235    1.6375    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    3.3384    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    3.5077    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068    3.6801   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    2.1742   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964    0.9407   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720    1.8303   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7022    3.7610   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863    2.7511   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7937    2.6099   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9652    1.0241   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6800    1.2817   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    1.0346   -3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    3.8600   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0062    2.8837   -5.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5347    3.3362   -4.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.2547   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -0.6133   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   -0.9710   -3.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924   -3.6470   -4.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -4.7833   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -4.2362   -5.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -6.8546   -5.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -5.6634   -6.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -7.4244   -5.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(20:3(5Z,8Z,11Z)/14:1(9Z))                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  H   UNK     0      39.438  -5.837   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      34.027  -7.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.767  -8.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.287  -8.567   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.783 -10.022   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      36.547  -7.839   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      35.820  -6.579   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.275  -9.100   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.808  -7.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.068  -7.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.328  -7.112   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      33.864 -10.078   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      41.628  -5.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      43.116  -6.829   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.628  -4.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      41.268  -8.386   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      28.912  -7.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.912  -6.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.579  -8.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.246  -7.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.913  -8.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.580  -7.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.040  -7.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.707  -8.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.374  -7.797   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.834  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.501  -8.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.168  -7.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.628  -7.797   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.295  -8.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.962  -7.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.629  -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       5.629  -7.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.296  -8.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.963  -7.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.245 -10.792   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.912 -10.021   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
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                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0112594
HETATM    1  C1  UNL     1      -7.151   4.791  -2.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.580   4.707  -2.670  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.148   3.340  -2.782  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.207   2.536  -1.529  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.976   2.253  -0.825  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.504   0.999  -0.593  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.198  -0.192  -1.039  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.703  -1.120  -0.009  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.802  -1.853   0.888  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.916  -1.066   1.775  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.163  -2.051   2.699  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.321  -1.228   3.622  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.326  -0.409   2.855  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.388  -1.310   2.154  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.381  -2.519   2.388  1.00  0.00           O  
HETATM   16  O2  UNL     1      -2.514  -0.711   1.221  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.612  -1.578   0.587  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.212  -1.134   0.728  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.145  -0.958   2.059  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.305   0.076   2.831  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.070   0.937   2.269  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.004   0.317   4.260  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.269   1.085   4.382  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.475   0.338   3.821  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.658  -0.948   4.537  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.756  -1.169   5.198  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.926  -0.274   5.350  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.085  -1.010   4.844  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.858  -0.671   3.876  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.667   0.583   3.098  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.486   0.275   1.671  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.308   0.705   0.741  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.483   1.531   1.030  1.00  0.00           C  
HETATM   34  C30 UNL     1       8.354   2.873   0.303  1.00  0.00           C  
HETATM   35  C31 UNL     1       8.249   2.677  -1.179  1.00  0.00           C  
HETATM   36  C32 UNL     1       9.453   1.969  -1.759  1.00  0.00           C  
HETATM   37  C33 UNL     1      10.718   2.729  -1.530  1.00  0.00           C  
HETATM   38  C34 UNL     1      11.896   1.976  -2.088  1.00  0.00           C  
HETATM   39  C35 UNL     1      11.720   1.755  -3.553  1.00  0.00           C  
HETATM   40  C36 UNL     1      11.589   3.035  -4.309  1.00  0.00           C  
HETATM   41  C37 UNL     1      -2.074  -1.633  -0.877  1.00  0.00           C  
HETATM   42  O5  UNL     1      -3.348  -2.129  -0.907  1.00  0.00           O  
HETATM   43  P1  UNL     1      -4.084  -2.284  -2.374  1.00  0.00           P  
HETATM   44  O6  UNL     1      -5.439  -2.951  -2.298  1.00  0.00           O  
HETATM   45  O7  UNL     1      -4.357  -0.763  -3.118  1.00  0.00           O  
HETATM   46  O8  UNL     1      -3.126  -3.163  -3.445  1.00  0.00           O  
HETATM   47  C38 UNL     1      -3.911  -4.122  -4.051  1.00  0.00           C  
HETATM   48  C39 UNL     1      -3.092  -4.898  -5.031  1.00  0.00           C  
HETATM   49  N1  UNL     1      -3.970  -5.889  -5.632  1.00  0.00           N  
HETATM   50  C40 UNL     1      -1.941  -5.505  -4.333  1.00  0.00           C  
HETATM   51  O9  UNL     1      -1.107  -4.777  -3.741  1.00  0.00           O  
HETATM   52  O10 UNL     1      -1.792  -6.870  -4.340  1.00  0.00           O  
HETATM   53  H1  UNL     1      -6.614   3.862  -2.459  1.00  0.00           H  
HETATM   54  H2  UNL     1      -6.604   5.561  -2.906  1.00  0.00           H  
HETATM   55  H3  UNL     1      -7.057   5.208  -1.245  1.00  0.00           H  
HETATM   56  H4  UNL     1      -9.202   5.364  -2.019  1.00  0.00           H  
HETATM   57  H5  UNL     1      -8.669   5.175  -3.697  1.00  0.00           H  
HETATM   58  H6  UNL     1      -8.624   2.811  -3.618  1.00  0.00           H  
HETATM   59  H7  UNL     1     -10.221   3.473  -3.111  1.00  0.00           H  
HETATM   60  H8  UNL     1      -9.886   1.661  -1.672  1.00  0.00           H  
HETATM   61  H9  UNL     1      -9.845   3.187  -0.814  1.00  0.00           H  
HETATM   62  H10 UNL     1      -7.343   3.052  -0.402  1.00  0.00           H  
HETATM   63  H11 UNL     1      -6.552   1.018  -0.078  1.00  0.00           H  
HETATM   64  H12 UNL     1      -8.954  -0.012  -1.843  1.00  0.00           H  
HETATM   65  H13 UNL     1      -7.394  -0.775  -1.652  1.00  0.00           H  
HETATM   66  H14 UNL     1      -9.473  -0.536   0.636  1.00  0.00           H  
HETATM   67  H15 UNL     1      -9.369  -1.920  -0.519  1.00  0.00           H  
HETATM   68  H16 UNL     1      -8.420  -2.581   1.526  1.00  0.00           H  
HETATM   69  H17 UNL     1      -7.215  -2.588   0.255  1.00  0.00           H  
HETATM   70  H18 UNL     1      -7.400  -0.334   2.416  1.00  0.00           H  
HETATM   71  H19 UNL     1      -6.110  -0.535   1.182  1.00  0.00           H  
HETATM   72  H20 UNL     1      -5.598  -2.774   2.096  1.00  0.00           H  
HETATM   73  H21 UNL     1      -6.876  -2.644   3.311  1.00  0.00           H  
HETATM   74  H22 UNL     1      -5.999  -0.580   4.226  1.00  0.00           H  
HETATM   75  H23 UNL     1      -4.773  -1.947   4.310  1.00  0.00           H  
HETATM   76  H24 UNL     1      -4.763   0.377   2.215  1.00  0.00           H  
HETATM   77  H25 UNL     1      -3.766   0.194   3.639  1.00  0.00           H  
HETATM   78  H26 UNL     1      -1.696  -2.629   0.956  1.00  0.00           H  
HETATM   79  H27 UNL     1       0.028  -0.205   0.158  1.00  0.00           H  
HETATM   80  H28 UNL     1       0.439  -1.985   0.347  1.00  0.00           H  
HETATM   81  H29 UNL     1       0.032  -0.645   4.830  1.00  0.00           H  
HETATM   82  H30 UNL     1      -0.806   0.951   4.693  1.00  0.00           H  
HETATM   83  H31 UNL     1       1.171   2.026   3.793  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.430   1.396   5.439  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.173   0.072   2.762  1.00  0.00           H  
HETATM   86  H34 UNL     1       3.323   0.986   3.748  1.00  0.00           H  
HETATM   87  H35 UNL     1       1.834  -1.701   4.487  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.855  -2.141   5.720  1.00  0.00           H  
HETATM   89  H37 UNL     1       4.792   0.752   5.025  1.00  0.00           H  
HETATM   90  H38 UNL     1       5.097  -0.254   6.509  1.00  0.00           H  
HETATM   91  H39 UNL     1       6.307  -1.963   5.360  1.00  0.00           H  
HETATM   92  H40 UNL     1       7.731  -1.325   3.569  1.00  0.00           H  
HETATM   93  H41 UNL     1       5.660   1.013   3.411  1.00  0.00           H  
HETATM   94  H42 UNL     1       7.380   1.356   3.357  1.00  0.00           H  
HETATM   95  H43 UNL     1       5.635  -0.345   1.320  1.00  0.00           H  
HETATM   96  H44 UNL     1       7.123   0.439  -0.330  1.00  0.00           H  
HETATM   97  H45 UNL     1       9.396   0.984   0.612  1.00  0.00           H  
HETATM   98  H46 UNL     1       8.723   1.637   2.091  1.00  0.00           H  
HETATM   99  H47 UNL     1       7.415   3.338   0.670  1.00  0.00           H  
HETATM  100  H48 UNL     1       9.185   3.508   0.625  1.00  0.00           H  
HETATM  101  H49 UNL     1       8.207   3.680  -1.653  1.00  0.00           H  
HETATM  102  H50 UNL     1       7.310   2.174  -1.423  1.00  0.00           H  
HETATM  103  H51 UNL     1       9.596   0.941  -1.378  1.00  0.00           H  
HETATM  104  H52 UNL     1       9.272   1.830  -2.867  1.00  0.00           H  
HETATM  105  H53 UNL     1      10.702   3.761  -1.939  1.00  0.00           H  
HETATM  106  H54 UNL     1      10.886   2.751  -0.412  1.00  0.00           H  
HETATM  107  H55 UNL     1      12.794   2.610  -1.855  1.00  0.00           H  
HETATM  108  H56 UNL     1      11.965   1.024  -1.520  1.00  0.00           H  
HETATM  109  H57 UNL     1      12.680   1.282  -3.914  1.00  0.00           H  
HETATM  110  H58 UNL     1      10.901   1.035  -3.724  1.00  0.00           H  
HETATM  111  H59 UNL     1      12.087   3.860  -3.785  1.00  0.00           H  
HETATM  112  H60 UNL     1      12.006   2.884  -5.333  1.00  0.00           H  
HETATM  113  H61 UNL     1      10.535   3.336  -4.476  1.00  0.00           H  
HETATM  114  H62 UNL     1      -1.403  -2.255  -1.485  1.00  0.00           H  
HETATM  115  H63 UNL     1      -2.070  -0.613  -1.271  1.00  0.00           H  
HETATM  116  H64 UNL     1      -4.982  -0.971  -3.882  1.00  0.00           H  
HETATM  117  H65 UNL     1      -4.792  -3.647  -4.571  1.00  0.00           H  
HETATM  118  H66 UNL     1      -4.347  -4.783  -3.270  1.00  0.00           H  
HETATM  119  H67 UNL     1      -2.654  -4.236  -5.830  1.00  0.00           H  
HETATM  120  H68 UNL     1      -3.666  -6.855  -5.470  1.00  0.00           H  
HETATM  121  H69 UNL     1      -4.244  -5.663  -6.593  1.00  0.00           H  
HETATM  122  H70 UNL     1      -1.652  -7.424  -5.198  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6    6   62
CONECT    6    7   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   41   78
CONECT   18   19   79   80
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   26   87
CONECT   26   27   88
CONECT   27   28   89   90
CONECT   28   29   29   91
CONECT   29   30   92
CONECT   30   31   93   94
CONECT   31   32   32   95
CONECT   32   33   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40  111  112  113
CONECT   41   42  114  115
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  116
CONECT   46   47
CONECT   47   48  117  118
CONECT   48   49   50  119
CONECT   49  120  121
CONECT   50   51   51   52
CONECT   52  122
END

HMDB0112594
     RDKit          3D
PS(20:3(5Z,8Z,11Z)/14:1(9Z))
122121  0  0  0  0  0  0  0  0999 V2000
   -7.1513    4.7908   -2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5804    4.7067   -2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1477    3.3397   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2069    2.5365   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765    2.2528   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    0.9995   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1979   -0.1920   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7029   -1.1201   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8018   -1.8535    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -1.0664    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   -2.0513    2.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -1.2275    3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -0.4089    2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -1.3103    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -2.5192    2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -0.7113    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -1.5781    0.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2124   -1.1336    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -0.9579    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    0.0763    2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.9368    2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.3174    4.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    1.0854    4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.3384    3.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -0.9484    4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -1.1695    5.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -0.2741    5.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -1.0100    4.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.6711    3.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    0.5830    3.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    0.2753    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    0.7054    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    1.5305    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    2.8729    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488    2.6769   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4530    1.9685   -1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    2.7292   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956    1.9764   -2.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7203    1.7546   -3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892    3.0349   -4.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.6335   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -2.1293   -0.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -2.2839   -2.3739 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4390   -2.9515   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.7634   -3.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -3.1632   -3.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -4.1217   -4.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -4.8983   -5.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9699   -5.8889   -5.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -5.5047   -4.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -4.7766   -3.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -6.8702   -4.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6145    3.8616   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043    5.5608   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566    5.2079   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2025    5.3639   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6690    5.1746   -3.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6243    2.8106   -3.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2211    3.4729   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8865    1.6607   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8454    3.1874   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427    3.0518   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5519    1.0180   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536   -0.0122   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936   -0.7750   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4727   -0.5356    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3694   -1.9197   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203   -2.5806    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2150   -2.5877    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3995   -0.3336    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098   -0.5353    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977   -2.7739    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763   -2.6444    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987   -0.5804    4.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -1.9470    4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3772    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    0.1945    3.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -2.6289    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.2050    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -1.9852    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.6453    4.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.9511    4.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.0256    3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.3958    5.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    0.0717    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.9861    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -1.7009    4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -2.1412    5.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    0.7518    5.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -0.2539    6.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -1.9632    5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -1.3250    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    1.0135    3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803    1.3559    3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.3451    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.4385   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963    0.9842    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235    1.6375    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    3.3384    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    3.5077    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068    3.6801   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    2.1742   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964    0.9407   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720    1.8303   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7022    3.7610   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863    2.7511   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7937    2.6099   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9652    1.0241   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6800    1.2817   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    1.0346   -3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    3.8600   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0062    2.8837   -5.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5347    3.3362   -4.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.2547   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -0.6133   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   -0.9710   -3.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924   -3.6470   -4.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -4.7833   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -4.2362   -5.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -6.8546   -5.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -5.6634   -6.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -7.4244   -5.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 17 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
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 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
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 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 45116  1  0
 47117  1  0
 47118  1  0
 48119  1  6
 49120  1  0
 49121  1  0
 52122  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-meadoyl-2-myristoleoyl-sn-glycero-3-phosphoserine	SMPDB, HMDB
PS(20:3/14:1)	SMPDB, HMDB
PS(20:3n9/14:1n5)	SMPDB, HMDB
PS(20:3w9/14:1w5)	SMPDB, HMDB
PS(34:4)	SMPDB, HMDB
Pser(20:3(5Z,8Z,11Z)/14:1(9Z))	SMPDB, HMDB
Pser(20:3/14:1)	SMPDB, HMDB
Pser(20:3n9/14:1n5)	SMPDB, HMDB
Pser(20:3w9/14:1w5)	SMPDB, HMDB
Pser(34:4)	SMPDB, HMDB
Phosphatidylserine(20:3(5Z,8Z,11Z)/14:1(9Z))	SMPDB, HMDB
Phosphatidylserine(20:3/14:1)	SMPDB, HMDB
Phosphatidylserine(20:3n9/14:1n5)	SMPDB, HMDB
Phosphatidylserine(20:3w9/14:1w5)	SMPDB, HMDB
Phosphatidylserine(34:4)	SMPDB, HMDB
PS(20:3(5Z,8Z,11Z)/14:1(9Z))	SMPDB
PSer(20:3/14:1)	Lipid Annotator
PSer(34:4)	Lipid Annotator
Phosphatidylserine(20:3/14:1)	Lipid Annotator
1-meadoyl-2-myristoleoyl-sn-glycero-3-phosphoserine	Lipid Annotator
PS(20:3/14:1)	Lipid Annotator
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
PS(34:4)	Lipid Annotator
(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoate	Generator, HMDB

Chemical Formula

C₄₀H₇₀NO₁₀P

Average Molecular Weight

755.971

Monoisotopic Molecular Weight

755.473734456

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,16-17,19-20,23,25,36-37H,3-9,11,13-15,18,21-22,24,26-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,17-16-,20-19-,25-23-/t36-,37+/m1/s1

InChI Key

BTEITDYTNWWABG-HJMCBIMPSA-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: HMDB0112594)

golgi apparatus membrane (HMDB: HMDB0112594)
cell membrane (HMDB: HMDB0112594)

Cell

All cells and tissues (HMDB: HMDB0112594)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0112594)
Phosphatidylcholine Biosynthesis PC(20:3(5Z,8Z,11Z)/14:1(9Z)) (PathBank: SMP0014651)
Phosphatidylethanolamine Biosynthesis PE(20:3(5Z,8Z,11Z)/14:1(9Z)) (PathBank: SMP0015491)

Role

Biological role

Nutrient

Nutrient (PMID: 15979148)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.51	ALOGPS
logP	8.93	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.68 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	210.5 m³·mol⁻¹	ChemAxon
Polarizability	87.09 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]+	290.583	31661259
DarkChem	[M-H]-	274.595	31661259
DeepCCS	[M+H]+	280.157	30932474
DeepCCS	[M-H]-	278.172	30932474
DeepCCS	[M-2H]-	311.413	30932474
DeepCCS	[M+Na]+	286.07	30932474
AllCCS	[M+H]+	279.1	32859911
AllCCS	[M+H-H2O]+	278.9	32859911
AllCCS	[M+NH4]+	279.3	32859911
AllCCS	[M+Na]+	279.3	32859911
AllCCS	[M-H]-	268.8	32859911
AllCCS	[M+Na-2H]-	275.6	32859911
AllCCS	[M+HCOO]-	283.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(20:3(5Z,8Z,11Z)/14:1(9Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC)C(O)=O	5303.2	Standard polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC)C(O)=O	4717.6	Standard non polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC)C(O)=O	5302.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5240.4	Semi standard non polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4291.1	Standard non polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	6747.3	Standard polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #2	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	5308.1	Semi standard non polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #2	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4631.1	Standard non polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #2	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	6410.9	Standard polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #3	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	5346.9	Semi standard non polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #3	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	4623.4	Standard non polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #3	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	6030.0	Standard polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #4	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5475.4	Semi standard non polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #4	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4724.6	Standard non polar	33892256
PS(20:3(5Z,8Z,11Z)/14:1(9Z)),2TMS,isomer #4	CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	6623.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 10V, Negative-QTOF	splash10-0udi-0000000900-3cbd07903e9cf8f16058	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 20V, Negative-QTOF	splash10-0udi-0000001900-e652ebcd1957b4d38088	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 40V, Negative-QTOF	splash10-0n4l-0139505300-94b7afcf793906a7a190	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 10V, Positive-QTOF	splash10-03vi-0000099900-03d5e101cf5d6345e582	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 20V, Positive-QTOF	splash10-03vo-0900099900-6b49eab4f4d98604c630	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 40V, Positive-QTOF	splash10-03vo-0900099900-6b49eab4f4d98604c630	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 10V, Positive-QTOF	splash10-0a4i-0000010900-3ecdebaec55b83d63e16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 20V, Positive-QTOF	splash10-05fr-0011291400-2df1a95eaaa27ea156da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 40V, Positive-QTOF	splash10-00di-0011291100-9e4d22b5711d2a419865	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 10V, Positive-QTOF	splash10-004l-0000016900-15b5a2a6223072e75dc4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 20V, Positive-QTOF	splash10-004i-0000002900-8c9b952b315d61e0a659	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:3(5Z,8Z,11Z)/14:1(9Z)) 40V, Positive-QTOF	splash10-0a4i-0090033100-dabe55abc2a4df41d466	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(20:3(5Z,8Z,11Z)/14:1(9Z))		Not Available
Phosphatidylethanolamine Biosynthesis PE(20:3(5Z,8Z,11Z)/14:1(9Z))		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

131819823

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(20:3(5Z,8Z,11Z)/14:1(9Z)) (HMDB0112594)

MOL for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

3D MOL for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

3D SDF for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

3D-SDF for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

PDB for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

3D PDB for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

SMILES for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

INCHI for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

Structure for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

3D Structure for HMDB0112594 (PS(20:3(5Z,8Z,11Z)/14:1(9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra