MiMeDB: Showing metabocard for PS(14:1(9Z)/22:0) (MMDBc0047256)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:16:31 UTC

Update Date

2024-04-30 20:24:53 UTC

Metabolite ID

MMDBc0047256

Metabolite Identification

Common Name

PS(14:1(9Z)/22:0)

Description

PS(14:1(9Z)/22:0) is a phosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PS(14:1(9Z)/22:0), in particular, consists of one 9Z-tetradecenoyl chain to the C-1 atom, and one docosanoyl to the C-2 atom. 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 function. As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate to 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 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(14:1(9Z)/22:0)
  Mrv1652309151722532D          

 56 55  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
    8.9507   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -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
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34  7  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 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  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0112279
     RDKit          3D
PS(14:1(9Z)/22:0)
134133  0  0  0  0  0  0  0  0999 V2000
   -8.0699    6.6746    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0803    5.6426    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4552    6.2196    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4976    5.2229    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5890    4.0559    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3865    2.7995    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0278    2.3381   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6758    1.5903   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6980    0.3992    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099   -0.4494    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -1.1452   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2073   -0.3589   -1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308   -1.2517   -2.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -2.1552   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -3.1638   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.9071   -2.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -2.5495   -2.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -2.4838   -0.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6808   -3.1797    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -3.1971    1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -4.0007    2.4861 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3642   -3.6345    2.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -3.5149    4.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   -5.6568    2.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -5.8509    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -7.3367    1.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0713   -7.8829    0.6531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -8.0319    2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -7.6745    3.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -9.0423    3.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -1.1630   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -0.7515    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -1.5765    0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.6098    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    1.4799   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.9161   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    0.8522    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    0.3197   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -1.0287   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -1.7372   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -1.2137   -2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -0.0556   -2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274   -0.0072   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    0.1015   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    1.3870    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.5353    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    3.0307   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    2.2599   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781    2.2627    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5572    1.4641    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3589    1.4312    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    0.6601    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.2630    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7932    0.4144    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0287    6.6939    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0458    6.4370    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543    7.6888    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7420    5.2863   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0060    4.7835    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7246    6.6039    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4418    7.0741   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3278    4.9078   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4851    5.7808    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8562    4.2430    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5058    2.0437    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9476    3.0918   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8152    1.6108   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016    2.3247   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5949    1.3091   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5157   -0.2991   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1235    0.6263    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7823   -1.1934    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6678    0.1276    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -1.8273   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6003   -1.8625   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814    0.1758   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7864    0.3859   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751   -1.8255   -3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621   -0.5665   -3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -2.1731   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -3.6507   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -2.9860   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -2.4645    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -4.1774   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -4.3349    4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -5.2815    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.4921    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -7.4641    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430   -7.5762    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -7.7383   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -9.3516    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    1.0581    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    0.5708    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    2.5355   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.5507   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.5992   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.0532   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    1.9024    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    0.2489    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.3512    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7032   -2.1595   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -2.7707   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5610    4.0958   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1859    2.7743   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343    3.2928    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    1.7413    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    0.4482    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1006    2.0436   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54134  1  0
M  END

PS(14:1(9Z)/22:0)
  Mrv1652309151722532D          

 56 55  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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   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2039   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7757   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
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 13  1  1  6  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34  7  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 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  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047256

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,38-39H,3-9,11,13-37,43H2,1-2H3,(H,46,47)(H,48,49)/b12-10-/t38-,39+/m1/s1

> <INCHI_KEY>
LJXFBEPGRCXHSF-ARXPHXHESA-N

> <FORMULA>
C42H80NO10P

> <MOLECULAR_WEIGHT>
790.073

> <EXACT_MASS>
789.551984778

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.41511827011925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-(docosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
10.909859768899272

> <ALOGPS_LOGS>
-7.04

> <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>
216.3544

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-(docosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112279
     RDKit          3D
PS(14:1(9Z)/22:0)
134133  0  0  0  0  0  0  0  0999 V2000
   -8.0699    6.6746    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0803    5.6426    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4552    6.2196    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4976    5.2229    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5890    4.0559    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3865    2.7995    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0278    2.3381   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6758    1.5903   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6980    0.3992    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099   -0.4494    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -1.1452   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2073   -0.3589   -1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308   -1.2517   -2.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -2.1552   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -3.1638   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.9071   -2.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -2.5495   -2.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -2.4838   -0.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6808   -3.1797    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -3.1971    1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -4.0007    2.4861 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -3.6519   -5.6568    2.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -5.8509    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -7.3367    1.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0713   -7.8829    0.6531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -8.0319    2.9077 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(14:1(9Z)/22:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  H   UNK     0      39.438  -5.837   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      34.027  -7.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.767  -8.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.287  -8.567   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.783 -10.022   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      36.547  -7.839   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      35.820  -6.579   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.275  -9.100   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.808  -7.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.068  -7.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.328  -7.112   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      33.864 -10.078   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      41.628  -5.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      43.116  -6.829   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.628  -4.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      41.268  -8.386   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      28.912  -7.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.912  -6.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.579  -8.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.246  -7.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.913  -8.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.580  -7.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.247  -8.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.914  -7.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.581  -8.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.248  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.708  -7.797   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.375  -8.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.042  -7.797   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.709  -8.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.376  -7.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.452 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.119 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.786 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.453 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.120 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.787 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.454 -10.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.121 -10.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.787 -10.021   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.454 -10.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.121 -10.021   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.788 -10.792   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.455 -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   34                                                       
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                                                            
CONECT   34    7   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

COMPND    HMDB0112279
HETATM    1  C1  UNL     1      -8.070   6.675   1.128  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.080   5.643   0.659  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.455   6.220   0.600  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.498   5.223   0.138  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.589   4.056   1.025  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.387   2.800   0.689  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.028   2.338  -0.654  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.676   1.590  -0.690  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.698   0.399   0.173  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.510  -0.449   0.358  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.869  -1.145  -0.764  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.207  -0.359  -1.835  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.631  -1.252  -2.945  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.616  -2.155  -2.383  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.924  -3.164  -1.677  1.00  0.00           O  
HETATM   16  O2  UNL     1      -4.306  -1.907  -2.630  1.00  0.00           O  
HETATM   17  C15 UNL     1      -3.166  -2.550  -2.250  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.786  -2.484  -0.828  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.681  -3.180   0.154  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.939  -3.197   1.372  1.00  0.00           O  
HETATM   21  P1  UNL     1      -3.928  -4.001   2.486  1.00  0.00           P  
HETATM   22  O4  UNL     1      -5.364  -3.635   2.250  1.00  0.00           O  
HETATM   23  O5  UNL     1      -3.480  -3.515   4.031  1.00  0.00           O  
HETATM   24  O6  UNL     1      -3.652  -5.657   2.268  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.347  -5.851   1.813  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.147  -7.337   1.620  1.00  0.00           C  
HETATM   27  N1  UNL     1      -3.071  -7.883   0.653  1.00  0.00           N  
HETATM   28  C20 UNL     1      -2.345  -8.032   2.908  1.00  0.00           C  
HETATM   29  O7  UNL     1      -1.628  -7.674   3.886  1.00  0.00           O  
HETATM   30  O8  UNL     1      -3.286  -9.042   3.037  1.00  0.00           O  
HETATM   31  O9  UNL     1      -2.562  -1.163  -0.338  1.00  0.00           O  
HETATM   32  C21 UNL     1      -1.321  -0.751   0.078  1.00  0.00           C  
HETATM   33  O10 UNL     1      -0.370  -1.577   0.018  1.00  0.00           O  
HETATM   34  C22 UNL     1      -1.088   0.610   0.581  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.540   1.480  -0.496  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.771   0.916  -0.998  1.00  0.00           C  
HETATM   37  C25 UNL     1       1.741   0.852   0.127  1.00  0.00           C  
HETATM   38  C26 UNL     1       3.101   0.320  -0.352  1.00  0.00           C  
HETATM   39  C27 UNL     1       2.978  -1.029  -0.903  1.00  0.00           C  
HETATM   40  C28 UNL     1       4.187  -1.737  -1.385  1.00  0.00           C  
HETATM   41  C29 UNL     1       5.023  -1.214  -2.433  1.00  0.00           C  
HETATM   42  C30 UNL     1       5.894  -0.056  -2.472  1.00  0.00           C  
HETATM   43  C31 UNL     1       7.127  -0.007  -1.624  1.00  0.00           C  
HETATM   44  C32 UNL     1       6.918   0.101  -0.161  1.00  0.00           C  
HETATM   45  C33 UNL     1       6.399   1.387   0.348  1.00  0.00           C  
HETATM   46  C34 UNL     1       7.264   2.535   0.568  1.00  0.00           C  
HETATM   47  C35 UNL     1       8.246   3.031  -0.372  1.00  0.00           C  
HETATM   48  C36 UNL     1       9.524   2.260  -0.502  1.00  0.00           C  
HETATM   49  C37 UNL     1      10.278   2.263   0.838  1.00  0.00           C  
HETATM   50  C38 UNL     1      11.557   1.464   0.554  1.00  0.00           C  
HETATM   51  C39 UNL     1      12.359   1.431   1.841  1.00  0.00           C  
HETATM   52  C40 UNL     1      13.646   0.660   1.657  1.00  0.00           C  
HETATM   53  C41 UNL     1      14.523   1.263   0.600  1.00  0.00           C  
HETATM   54  C42 UNL     1      15.793   0.414   0.493  1.00  0.00           C  
HETATM   55  H1  UNL     1      -8.029   6.694   2.245  1.00  0.00           H  
HETATM   56  H2  UNL     1      -7.046   6.437   0.788  1.00  0.00           H  
HETATM   57  H3  UNL     1      -8.354   7.689   0.772  1.00  0.00           H  
HETATM   58  H4  UNL     1      -8.742   5.286  -0.338  1.00  0.00           H  
HETATM   59  H5  UNL     1      -9.006   4.784   1.354  1.00  0.00           H  
HETATM   60  H6  UNL     1     -10.725   6.604   1.602  1.00  0.00           H  
HETATM   61  H7  UNL     1     -10.442   7.074  -0.115  1.00  0.00           H  
HETATM   62  H8  UNL     1     -11.328   4.908  -0.898  1.00  0.00           H  
HETATM   63  H9  UNL     1     -12.485   5.781   0.130  1.00  0.00           H  
HETATM   64  H10 UNL     1     -11.856   4.243   2.088  1.00  0.00           H  
HETATM   65  H11 UNL     1     -11.506   2.044   1.484  1.00  0.00           H  
HETATM   66  H12 UNL     1     -10.948   3.092  -1.431  1.00  0.00           H  
HETATM   67  H13 UNL     1     -11.815   1.611  -1.017  1.00  0.00           H  
HETATM   68  H14 UNL     1      -8.902   2.325  -0.479  1.00  0.00           H  
HETATM   69  H15 UNL     1      -9.595   1.309  -1.779  1.00  0.00           H  
HETATM   70  H16 UNL     1     -10.516  -0.299  -0.235  1.00  0.00           H  
HETATM   71  H17 UNL     1     -10.123   0.626   1.203  1.00  0.00           H  
HETATM   72  H18 UNL     1      -8.782  -1.193   1.183  1.00  0.00           H  
HETATM   73  H19 UNL     1      -7.668   0.128   0.883  1.00  0.00           H  
HETATM   74  H20 UNL     1      -7.076  -1.827  -0.308  1.00  0.00           H  
HETATM   75  H21 UNL     1      -8.600  -1.863  -1.238  1.00  0.00           H  
HETATM   76  H22 UNL     1      -6.281   0.176  -1.418  1.00  0.00           H  
HETATM   77  H23 UNL     1      -7.786   0.386  -2.360  1.00  0.00           H  
HETATM   78  H24 UNL     1      -7.475  -1.826  -3.398  1.00  0.00           H  
HETATM   79  H25 UNL     1      -6.162  -0.566  -3.659  1.00  0.00           H  
HETATM   80  H26 UNL     1      -2.338  -2.173  -2.927  1.00  0.00           H  
HETATM   81  H27 UNL     1      -3.232  -3.651  -2.592  1.00  0.00           H  
HETATM   82  H28 UNL     1      -1.741  -2.986  -0.776  1.00  0.00           H  
HETATM   83  H29 UNL     1      -4.517  -2.464   0.410  1.00  0.00           H  
HETATM   84  H30 UNL     1      -4.007  -4.177  -0.112  1.00  0.00           H  
HETATM   85  H31 UNL     1      -3.379  -4.335   4.591  1.00  0.00           H  
HETATM   86  H32 UNL     1      -2.131  -5.282   0.891  1.00  0.00           H  
HETATM   87  H33 UNL     1      -1.666  -5.492   2.610  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.103  -7.464   1.243  1.00  0.00           H  
HETATM   89  H35 UNL     1      -4.043  -7.576   0.800  1.00  0.00           H  
HETATM   90  H36 UNL     1      -2.740  -7.738  -0.334  1.00  0.00           H  
HETATM   91  H37 UNL     1      -3.793  -9.352   2.227  1.00  0.00           H  
HETATM   92  H38 UNL     1      -2.063   1.058   0.898  1.00  0.00           H  
HETATM   93  H39 UNL     1      -0.472   0.571   1.488  1.00  0.00           H  
HETATM   94  H40 UNL     1      -0.415   2.535  -0.146  1.00  0.00           H  
HETATM   95  H41 UNL     1      -1.222   1.551  -1.374  1.00  0.00           H  
HETATM   96  H42 UNL     1       1.172   1.599  -1.785  1.00  0.00           H  
HETATM   97  H43 UNL     1       0.513  -0.053  -1.466  1.00  0.00           H  
HETATM   98  H44 UNL     1       1.896   1.902   0.486  1.00  0.00           H  
HETATM   99  H45 UNL     1       1.443   0.249   0.986  1.00  0.00           H  
HETATM  100  H46 UNL     1       3.740   0.351   0.544  1.00  0.00           H  
HETATM  101  H47 UNL     1       3.415   1.092  -1.108  1.00  0.00           H  
HETATM  102  H48 UNL     1       2.458  -1.738  -0.171  1.00  0.00           H  
HETATM  103  H49 UNL     1       2.213  -0.980  -1.754  1.00  0.00           H  
HETATM  104  H50 UNL     1       4.703  -2.159  -0.469  1.00  0.00           H  
HETATM  105  H51 UNL     1       3.795  -2.771  -1.822  1.00  0.00           H  
HETATM  106  H52 UNL     1       4.345  -1.196  -3.396  1.00  0.00           H  
HETATM  107  H53 UNL     1       5.712  -2.116  -2.750  1.00  0.00           H  
HETATM  108  H54 UNL     1       5.373   0.936  -2.341  1.00  0.00           H  
HETATM  109  H55 UNL     1       6.266   0.038  -3.559  1.00  0.00           H  
HETATM  110  H56 UNL     1       7.792   0.794  -2.066  1.00  0.00           H  
HETATM  111  H57 UNL     1       7.680  -0.994  -1.784  1.00  0.00           H  
HETATM  112  H58 UNL     1       7.899  -0.165   0.380  1.00  0.00           H  
HETATM  113  H59 UNL     1       6.246  -0.701   0.174  1.00  0.00           H  
HETATM  114  H60 UNL     1       5.814   1.209   1.329  1.00  0.00           H  
HETATM  115  H61 UNL     1       5.515   1.725  -0.324  1.00  0.00           H  
HETATM  116  H62 UNL     1       6.604   3.454   0.867  1.00  0.00           H  
HETATM  117  H63 UNL     1       7.820   2.395   1.573  1.00  0.00           H  
HETATM  118  H64 UNL     1       8.561   4.096  -0.138  1.00  0.00           H  
HETATM  119  H65 UNL     1       7.777   3.136  -1.400  1.00  0.00           H  
HETATM  120  H66 UNL     1       9.472   1.218  -0.790  1.00  0.00           H  
HETATM  121  H67 UNL     1      10.186   2.774  -1.251  1.00  0.00           H  
HETATM  122  H68 UNL     1      10.534   3.293   1.076  1.00  0.00           H  
HETATM  123  H69 UNL     1       9.698   1.741   1.619  1.00  0.00           H  
HETATM  124  H70 UNL     1      11.291   0.448   0.250  1.00  0.00           H  
HETATM  125  H71 UNL     1      12.101   2.044  -0.220  1.00  0.00           H  
HETATM  126  H72 UNL     1      12.590   2.464   2.181  1.00  0.00           H  
HETATM  127  H73 UNL     1      11.723   0.937   2.602  1.00  0.00           H  
HETATM  128  H74 UNL     1      13.446  -0.401   1.406  1.00  0.00           H  
HETATM  129  H75 UNL     1      14.193   0.680   2.627  1.00  0.00           H  
HETATM  130  H76 UNL     1      14.779   2.311   0.820  1.00  0.00           H  
HETATM  131  H77 UNL     1      13.965   1.211  -0.373  1.00  0.00           H  
HETATM  132  H78 UNL     1      15.868  -0.277   1.363  1.00  0.00           H  
HETATM  133  H79 UNL     1      16.652   1.104   0.501  1.00  0.00           H  
HETATM  134  H80 UNL     1      15.777  -0.226  -0.407  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6    6   64
CONECT    6    7   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   80   81
CONECT   18   19   31   82
CONECT   19   20   83   84
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   85
CONECT   24   25
CONECT   25   26   86   87
CONECT   26   27   28   88
CONECT   27   89   90
CONECT   28   29   29   30
CONECT   30   91
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46   47  116  117
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49   50  122  123
CONECT   50   51  124  125
CONECT   51   52  126  127
CONECT   52   53  128  129
CONECT   53   54  130  131
CONECT   54  132  133  134
END

HMDB0112279
     RDKit          3D
PS(14:1(9Z)/22:0)
134133  0  0  0  0  0  0  0  0999 V2000
   -8.0699    6.6746    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0803    5.6426    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4552    6.2196    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4976    5.2229    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5890    4.0559    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3865    2.7995    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0278    2.3381   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6758    1.5903   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6980    0.3992    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099   -0.4494    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -1.1452   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2073   -0.3589   -1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308   -1.2517   -2.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -2.1552   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -3.1638   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.9071   -2.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -2.5495   -2.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -2.4838   -0.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6808   -3.1797    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -3.1971    1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -4.0007    2.4861 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3642   -3.6345    2.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -3.5149    4.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   -5.6568    2.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -5.8509    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -7.3367    1.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0713   -7.8829    0.6531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -8.0319    2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -7.6745    3.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -9.0423    3.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -1.1630   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -0.7515    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -1.5765    0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.6098    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    1.4799   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
PS(14:1/22:0)	Lipid Annotator, HMDB
Phosphatidylserine(14:1/22:0)	Lipid Annotator, HMDB
PS(14:1(9Z)/22:0)	Lipid Annotator
PS(36:1)	Lipid Annotator, HMDB
PSer(36:1)	Lipid Annotator, HMDB
1-myristoleoyl-2-behenoyl-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
PSer(14:1/22:0)	Lipid Annotator, HMDB
1-(9Z-tetradecenoyl)-2-docosanoyl-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
Phosphatidylserine(36:1)	Lipid Annotator, HMDB

Molecular Formula

C₄₂H₈₀NO₁₀P

Average Mass

790.073

Monoisotopic Mass

789.551984778

IUPAC Name

(2S)-2-amino-3-({[(2R)-2-(docosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-2-(docosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,38-39H,3-9,11,13-37,43H2,1-2H3,(H,46,47)(H,48,49)/b12-10-/t38-,39+/m1/s1

InChI Key

LJXFBEPGRCXHSF-ARXPHXHESA-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

Diacylglycerophosphoserines (LMGP03010134 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.1e-05 g/L	ALOGPS
logP	4.96	ALOGPS
logP	10.91	ChemAxon
logS	-7	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	216.35 m³·mol⁻¹	ChemAxon
Polarizability	95.42 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-0000339300-10bc45bb58d3ee1cb461	2016-09-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-0000004900-8ddd472a449c7238e6d5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4m-0400004900-d50ddf3988d0dcf20378	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-0400004900-d50ddf3988d0dcf20378	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000001900-92358d2708fbe52da6ae	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-0011339700-aa93f52449225aab0d0d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0011339300-988c07a2a4edf50e75cc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0000001690-dab1e81094b582889f19	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000290-ec13b6db523d0d9d58ce	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0090003310-37d350319f45448a6c64	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-fe622cdc999efc524fd5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000000900-a50108dabb7bd3623c4b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbi-0038400900-fed63f595c71d1efb737	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0112279

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

52925244

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. doi: 10.1016/0092-8674(95)90409-3. [PubMed:7834746 ]
van Engeland M, Nieland LJ, Ramaekers FC, Schutte B, Reutelingsperger CP: Annexin V-affinity assay: a review on an apoptosis detection system based on phosphatidylserine exposure. Cytometry. 1998 Jan 1;31(1):1-9. doi: 10.1002/(sici)1097-0320(19980101)31:1<1::aid-cyto1>3.0.co;2-r. [PubMed:9450519 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Vance JE, Tasseva G: Formation and function of phosphatidylserine and phosphatidylethanolamine in mammalian cells. Biochim Biophys Acta. 2013 Mar;1831(3):543-54. doi: 10.1016/j.bbalip.2012.08.016. Epub 2012 Aug 29. [PubMed:22960354 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..

Showing metabocard for PS(14:1(9Z)/22:0) (MMDBc0047256)

MOL for #<Metabolite:0x00007fc94602d020>

3D MOL for #<Metabolite:0x00007fc94602d020>

3D SDF for #<Metabolite:0x00007fc94602d020>

3D-SDF for #<Metabolite:0x00007fc94602d020>

PDB for #<Metabolite:0x00007fc94602d020>

3D PDB for #<Metabolite:0x00007fc94602d020>

SMILES for #<Metabolite:0x00007fc94602d020>

INCHI for #<Metabolite:0x00007fc94602d020>

Structure for #<Metabolite:0x00007fc94602d020>

3D Structure for #<Metabolite:0x00007fc94602d020>