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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 19:37:15 UTC

Update Date

2022-11-30 19:24:41 UTC

HMDB ID

HMDB0112762

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(22:2(13Z,16Z)/14:1(9Z))

Description

PS(22:2(13Z,16Z)/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(22:2(13Z,16Z)/14:1(9Z)), in particular, consists of one chain of docosadienoic 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(22:2(13Z,16Z)/14:1(9Z))
  Mrv1652309151723162D          

 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
    9.0615   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741   -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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 42  7  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0112762
     RDKit          3D
PS(22:2(13Z,16Z)/14:1(9Z))
130129  0  0  0  0  0  0  0  0999 V2000
  -12.9472    4.0158    6.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0315    3.5397    5.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6466    3.1568    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5783    2.6535    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0404    3.6696    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3522    4.1967    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9668    3.8545    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7812    3.2801   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3221    2.9720   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676    1.9841    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4406    0.6303    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3190   -0.0219   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -0.2762   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199   -1.1702   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8107   -1.6681    0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -1.5178   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -2.3827    0.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1428   -1.7940    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.2406    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -1.6672   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -2.8800   -0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -0.7011   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.5006    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.4622    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.0571   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -1.2527   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.1969    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -0.1418    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6012   -0.3489   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    0.7992   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5715    0.7037   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -0.5966   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661   -0.7417   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6386   -0.8520   -2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936   -0.8422   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1317    0.2992   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9222    1.2633    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    1.3589    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861    1.3426    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9908    2.4039    3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    2.7059    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3188    1.5494    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -3.6541   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -3.5604   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -5.0548   -2.2872 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8411   -5.8440   -1.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -5.9069   -2.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601   -4.8525   -3.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -4.8432   -4.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -4.6651   -6.1475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5870   -3.4160   -6.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   -4.7018   -6.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -3.7338   -7.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -5.7952   -6.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0884    3.4999    7.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8813    3.9050    7.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6871    5.1023    6.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7113    2.6658    5.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4521    4.3184    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3115    2.2994    5.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9104    3.9569    4.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2746    1.7735    3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410    2.3700    3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0933    4.0505    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8350    4.9581    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5062    3.2828    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4040    4.8519    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4561    2.4549   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0251    4.1108   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842    2.6379   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7697    3.9235   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7523    2.3192    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834    1.8514    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5466    0.8217    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1445    0.0427    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8481   -0.9978   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8904    0.6050   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0248   -0.8097   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621    0.6461   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -2.7029    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -2.5581    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.9843    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -1.0723   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.2859   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -0.2315    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -1.4931    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.4296    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.7054    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    0.8784   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -0.0646   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -2.0777   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -1.4331   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -2.1897    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084   -1.1205    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    0.8806    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -0.2047    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -0.3448   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -1.3207   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152    1.7604   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54130  1  0
M  END

PS(22:2(13Z,16Z)/14:1(9Z))
  Mrv1652309151723162D          

 56 55  0  0  1  0            999 V2000
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 42  7  1  0  0  0  0
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 49 50  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112762

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,38-39H,3-9,14-15,18-37,43H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,13-11-,17-16-/t38-,39+/m1/s1

> <INCHI_KEY>
RCOVLUWTNGIFSV-NDGUMJBHSA-N

> <FORMULA>
C42H76NO10P

> <MOLECULAR_WEIGHT>
786.041

> <EXACT_MASS>
785.520684649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.32605972385306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
10.186016455565937

> <ALOGPS_LOGS>
-7.01

> <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>
218.58760000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112762
     RDKit          3D
PS(22:2(13Z,16Z)/14:1(9Z))
130129  0  0  0  0  0  0  0  0999 V2000
  -12.9472    4.0158    6.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0315    3.5397    5.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6466    3.1568    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5783    2.6535    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0404    3.6696    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3522    4.1967    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9668    3.8545    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7676    1.9841    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4406    0.6303    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1910    1.3370    3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    0.3091    2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4035    3.3793    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0541    2.1705    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7874    3.4002    3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(22:2(13Z,16Z)/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      22.247  -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      16.915  -8.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.582  -7.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.249  -8.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.916  -7.797   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      10.043  -8.568   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.710  -7.797   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.169  -7.797   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.836  -8.568   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.503  -7.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.170  -8.568   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.837  -7.797   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.504  -8.568   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.245 -10.792   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.912 -10.021   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.579 -10.792   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.246 -10.021   0.000  0.00  0.00           C+0
HETATM   56  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   42                                                       
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   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42    7   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   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    HMDB0112762
HETATM    1  C1  UNL     1     -12.947   4.016   6.575  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.032   3.540   5.145  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.647   3.157   4.717  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.578   2.653   3.286  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.040   3.670   2.328  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.352   4.197   1.364  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.967   3.855   1.070  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.781   3.280  -0.325  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.322   2.972  -0.511  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.768   1.984   0.459  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.441   0.630   0.403  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.319  -0.022  -0.930  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.931  -0.276  -1.401  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.220  -1.170  -0.476  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.811  -1.668   0.511  1.00  0.00           O  
HETATM   16  O2  UNL     1      -4.879  -1.518  -0.624  1.00  0.00           O  
HETATM   17  C15 UNL     1      -4.215  -2.383   0.285  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.143  -1.794   1.085  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.024  -1.241   0.561  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.919  -1.667  -0.054  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.738  -2.880  -0.245  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.108  -0.701  -0.517  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.042  -0.501   0.664  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.131   0.462   0.354  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.014   0.057  -0.767  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.729  -1.253  -0.529  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.594  -1.197   0.711  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.639  -0.142   0.649  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.601  -0.349  -0.513  1.00  0.00           C  
HETATM   30  C26 UNL     1       7.575   0.799  -0.435  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.571   0.704  -1.547  1.00  0.00           C  
HETATM   32  C28 UNL     1       9.339  -0.597  -1.420  1.00  0.00           C  
HETATM   33  C29 UNL     1      10.366  -0.742  -2.454  1.00  0.00           C  
HETATM   34  C30 UNL     1      11.639  -0.852  -2.198  1.00  0.00           C  
HETATM   35  C31 UNL     1      12.194  -0.842  -0.827  1.00  0.00           C  
HETATM   36  C32 UNL     1      13.132   0.299  -0.697  1.00  0.00           C  
HETATM   37  C33 UNL     1      12.922   1.263   0.189  1.00  0.00           C  
HETATM   38  C34 UNL     1      11.808   1.359   1.120  1.00  0.00           C  
HETATM   39  C35 UNL     1      12.186   1.343   2.544  1.00  0.00           C  
HETATM   40  C36 UNL     1      12.991   2.404   3.148  1.00  0.00           C  
HETATM   41  C37 UNL     1      14.352   2.706   2.667  1.00  0.00           C  
HETATM   42  C38 UNL     1      15.319   1.549   2.695  1.00  0.00           C  
HETATM   43  C39 UNL     1      -3.908  -3.654  -0.411  1.00  0.00           C  
HETATM   44  O5  UNL     1      -3.199  -3.560  -1.584  1.00  0.00           O  
HETATM   45  P1  UNL     1      -2.907  -5.055  -2.287  1.00  0.00           P  
HETATM   46  O6  UNL     1      -1.841  -5.844  -1.557  1.00  0.00           O  
HETATM   47  O7  UNL     1      -4.388  -5.907  -2.279  1.00  0.00           O  
HETATM   48  O8  UNL     1      -2.460  -4.852  -3.897  1.00  0.00           O  
HETATM   49  C40 UNL     1      -3.595  -4.843  -4.676  1.00  0.00           C  
HETATM   50  C41 UNL     1      -3.281  -4.665  -6.147  1.00  0.00           C  
HETATM   51  N1  UNL     1      -2.587  -3.416  -6.394  1.00  0.00           N  
HETATM   52  C42 UNL     1      -4.554  -4.702  -6.929  1.00  0.00           C  
HETATM   53  O9  UNL     1      -4.878  -3.734  -7.647  1.00  0.00           O  
HETATM   54  O10 UNL     1      -5.404  -5.795  -6.883  1.00  0.00           O  
HETATM   55  H1  UNL     1     -12.088   3.500   7.092  1.00  0.00           H  
HETATM   56  H2  UNL     1     -13.881   3.905   7.134  1.00  0.00           H  
HETATM   57  H3  UNL     1     -12.687   5.102   6.562  1.00  0.00           H  
HETATM   58  H4  UNL     1     -13.711   2.666   5.096  1.00  0.00           H  
HETATM   59  H5  UNL     1     -13.452   4.318   4.470  1.00  0.00           H  
HETATM   60  H6  UNL     1     -11.311   2.299   5.357  1.00  0.00           H  
HETATM   61  H7  UNL     1     -10.910   3.957   4.833  1.00  0.00           H  
HETATM   62  H8  UNL     1     -12.275   1.773   3.152  1.00  0.00           H  
HETATM   63  H9  UNL     1     -10.541   2.370   3.111  1.00  0.00           H  
HETATM   64  H10 UNL     1     -13.093   4.051   2.412  1.00  0.00           H  
HETATM   65  H11 UNL     1     -11.835   4.958   0.713  1.00  0.00           H  
HETATM   66  H12 UNL     1      -9.506   3.283   1.853  1.00  0.00           H  
HETATM   67  H13 UNL     1      -9.404   4.852   1.061  1.00  0.00           H  
HETATM   68  H14 UNL     1     -10.456   2.455  -0.550  1.00  0.00           H  
HETATM   69  H15 UNL     1     -10.025   4.111  -1.024  1.00  0.00           H  
HETATM   70  H16 UNL     1      -8.084   2.638  -1.540  1.00  0.00           H  
HETATM   71  H17 UNL     1      -7.770   3.924  -0.366  1.00  0.00           H  
HETATM   72  H18 UNL     1      -7.752   2.319   1.511  1.00  0.00           H  
HETATM   73  H19 UNL     1      -6.683   1.851   0.184  1.00  0.00           H  
HETATM   74  H20 UNL     1      -9.547   0.822   0.553  1.00  0.00           H  
HETATM   75  H21 UNL     1      -8.145   0.043   1.273  1.00  0.00           H  
HETATM   76  H22 UNL     1      -8.848  -0.998  -0.878  1.00  0.00           H  
HETATM   77  H23 UNL     1      -8.890   0.605  -1.660  1.00  0.00           H  
HETATM   78  H24 UNL     1      -7.025  -0.810  -2.392  1.00  0.00           H  
HETATM   79  H25 UNL     1      -6.362   0.646  -1.639  1.00  0.00           H  
HETATM   80  H26 UNL     1      -5.019  -2.703   1.077  1.00  0.00           H  
HETATM   81  H27 UNL     1      -2.846  -2.558   1.910  1.00  0.00           H  
HETATM   82  H28 UNL     1      -3.596  -0.984   1.773  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.655  -1.072  -1.408  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.345   0.286  -0.744  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.456  -0.232   1.549  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.518  -1.493   0.914  1.00  0.00           H  
HETATM   87  H33 UNL     1       1.638   1.430   0.047  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.668   0.705   1.293  1.00  0.00           H  
HETATM   89  H35 UNL     1       3.727   0.878  -0.995  1.00  0.00           H  
HETATM   90  H36 UNL     1       2.399  -0.065  -1.681  1.00  0.00           H  
HETATM   91  H37 UNL     1       3.027  -2.078  -0.436  1.00  0.00           H  
HETATM   92  H38 UNL     1       4.391  -1.433  -1.398  1.00  0.00           H  
HETATM   93  H39 UNL     1       5.128  -2.190   0.750  1.00  0.00           H  
HETATM   94  H40 UNL     1       4.008  -1.120   1.625  1.00  0.00           H  
HETATM   95  H41 UNL     1       5.262   0.881   0.571  1.00  0.00           H  
HETATM   96  H42 UNL     1       6.253  -0.205   1.571  1.00  0.00           H  
HETATM   97  H43 UNL     1       6.123  -0.345  -1.489  1.00  0.00           H  
HETATM   98  H44 UNL     1       7.110  -1.321  -0.317  1.00  0.00           H  
HETATM   99  H45 UNL     1       7.015   1.760  -0.529  1.00  0.00           H  
HETATM  100  H46 UNL     1       8.102   0.760   0.565  1.00  0.00           H  
HETATM  101  H47 UNL     1       7.976   0.690  -2.507  1.00  0.00           H  
HETATM  102  H48 UNL     1       9.231   1.577  -1.630  1.00  0.00           H  
HETATM  103  H49 UNL     1       9.607  -0.819  -0.391  1.00  0.00           H  
HETATM  104  H50 UNL     1       8.535  -1.390  -1.663  1.00  0.00           H  
HETATM  105  H51 UNL     1       9.991  -0.754  -3.511  1.00  0.00           H  
HETATM  106  H52 UNL     1      12.352  -0.959  -3.055  1.00  0.00           H  
HETATM  107  H53 UNL     1      12.821  -1.814  -0.692  1.00  0.00           H  
HETATM  108  H54 UNL     1      11.438  -0.870  -0.068  1.00  0.00           H  
HETATM  109  H55 UNL     1      14.006   0.363  -1.326  1.00  0.00           H  
HETATM  110  H56 UNL     1      13.674   2.078   0.190  1.00  0.00           H  
HETATM  111  H57 UNL     1      11.342   2.401   0.907  1.00  0.00           H  
HETATM  112  H58 UNL     1      10.930   0.700   0.893  1.00  0.00           H  
HETATM  113  H59 UNL     1      11.191   1.337   3.121  1.00  0.00           H  
HETATM  114  H60 UNL     1      12.590   0.309   2.842  1.00  0.00           H  
HETATM  115  H61 UNL     1      12.404   3.379   3.054  1.00  0.00           H  
HETATM  116  H62 UNL     1      13.054   2.171   4.261  1.00  0.00           H  
HETATM  117  H63 UNL     1      14.787   3.400   3.510  1.00  0.00           H  
HETATM  118  H64 UNL     1      14.428   3.346   1.798  1.00  0.00           H  
HETATM  119  H65 UNL     1      15.474   1.255   1.617  1.00  0.00           H  
HETATM  120  H66 UNL     1      14.904   0.647   3.191  1.00  0.00           H  
HETATM  121  H67 UNL     1      16.329   1.824   3.061  1.00  0.00           H  
HETATM  122  H68 UNL     1      -3.301  -4.360   0.243  1.00  0.00           H  
HETATM  123  H69 UNL     1      -4.823  -4.263  -0.632  1.00  0.00           H  
HETATM  124  H70 UNL     1      -5.084  -5.218  -2.518  1.00  0.00           H  
HETATM  125  H71 UNL     1      -4.125  -5.825  -4.587  1.00  0.00           H  
HETATM  126  H72 UNL     1      -4.316  -4.069  -4.376  1.00  0.00           H  
HETATM  127  H73 UNL     1      -2.639  -5.481  -6.536  1.00  0.00           H  
HETATM  128  H74 UNL     1      -2.150  -3.522  -7.358  1.00  0.00           H  
HETATM  129  H75 UNL     1      -3.270  -2.630  -6.500  1.00  0.00           H  
HETATM  130  H76 UNL     1      -5.922  -6.123  -7.669  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   43   80
CONECT   18   19   81   82
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   83   84
CONECT   23   24   85   86
CONECT   24   25   87   88
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   93   94
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34   34  105
CONECT   34   35  106
CONECT   35   36  107  108
CONECT   36   37   37  109
CONECT   37   38  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42  119  120  121
CONECT   43   44  122  123
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  124
CONECT   48   49
CONECT   49   50  125  126
CONECT   50   51   52  127
CONECT   51  128  129
CONECT   52   53   53   54
CONECT   54  130
END

HMDB0112762
     RDKit          3D
PS(22:2(13Z,16Z)/14:1(9Z))
130129  0  0  0  0  0  0  0  0999 V2000
  -12.9472    4.0158    6.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0315    3.5397    5.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6466    3.1568    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5783    2.6535    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0404    3.6696    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3522    4.1967    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9668    3.8545    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7812    3.2801   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3221    2.9720   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676    1.9841    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4406    0.6303    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3190   -0.0219   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -0.2762   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199   -1.1702   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8107   -1.6681    0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -1.5178   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -2.3827    0.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1428   -1.7940    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.2406    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -1.6672   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -2.8800   -0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -0.7011   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.5006    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.4622    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.0571   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -1.2527   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.1969    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -0.1418    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6012   -0.3489   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    0.7992   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5715    0.7037   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -0.5966   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661   -0.7417   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6386   -0.8520   -2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936   -0.8422   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1317    0.2992   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9222    1.2633    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    1.3589    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861    1.3426    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9908    2.4039    3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    2.7059    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3188    1.5494    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -3.6541   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -3.5604   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -5.0548   -2.2872 P   0  0  0  0  0  5  0  0  0  0  0  0
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   12.5902    0.3091    2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4035    3.3793    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0541    2.1705    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7874    3.4002    3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-docosadienoyl-2-myristoleoyl-sn-glycero-3-phosphoserine	SMPDB, HMDB
PS(22:2/14:1)	SMPDB, HMDB
PS(22:2n6/14:1n5)	SMPDB, HMDB
PS(22:2w6/14:1w5)	SMPDB, HMDB
PS(36:3)	SMPDB, HMDB
Pser(22:2(13Z,16Z)/14:1(9Z))	SMPDB, HMDB
Pser(22:2/14:1)	SMPDB, HMDB
Pser(22:2n6/14:1n5)	SMPDB, HMDB
Pser(22:2w6/14:1w5)	SMPDB, HMDB
Pser(36:3)	SMPDB, HMDB
Phosphatidylserine(22:2(13Z,16Z)/14:1(9Z))	SMPDB, HMDB
Phosphatidylserine(22:2/14:1)	SMPDB, HMDB
Phosphatidylserine(22:2n6/14:1n5)	SMPDB, HMDB
Phosphatidylserine(22:2w6/14:1w5)	SMPDB, HMDB
Phosphatidylserine(36:3)	SMPDB, HMDB
PS(22:2(13Z,16Z)/14:1(9Z))	SMPDB
Phosphatidylserine(22:2/14:1)	Lipid Annotator
PSer(22:2/14:1)	Lipid Annotator
1-docosadienoyl-2-myristoleoyl-sn-glycero-3-phosphoserine	Lipid Annotator
PSer(36:3)	Lipid Annotator
PS(22:2/14:1)	Lipid Annotator
1-(13Z,16Z-docosadienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
PS(36:3)	Lipid Annotator

Chemical Formula

C₄₂H₇₆NO₁₀P

Average Molecular Weight

786.041

Monoisotopic Molecular Weight

785.520684649

IUPAC Name

(2S)-2-amino-3-({[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(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)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC)C(O)=O

InChI Identifier

InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,38-39H,3-9,14-15,18-37,43H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,13-11-,17-16-/t38-,39+/m1/s1

InChI Key

RCOVLUWTNGIFSV-NDGUMJBHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoserines

Direct Parent

Phosphatidylserines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoserines (LMGP03010759 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0112762)

golgi apparatus membrane (HMDB: HMDB0112762)
cell membrane (HMDB: HMDB0112762)

Cell

All cells and tissues (HMDB: HMDB0112762)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0112762)
Phosphatidylcholine Biosynthesis PC(22:2(13Z,16Z)/14:1(9Z)) (PathBank: SMP0014854)
Phosphatidylethanolamine Biosynthesis PE(22:2(13Z,16Z)/14:1(9Z)) (PathBank: SMP0015694)

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	4.91	ALOGPS
logP	10.19	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	41	ChemAxon
Refractivity	218.59 m³·mol⁻¹	ChemAxon
Polarizability	92.33 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]+	297.819	31661259
DarkChem	[M-H]-	284.814	31661259
DeepCCS	[M+H]+	292.46	30932474
DeepCCS	[M-H]-	290.43	30932474
DeepCCS	[M-2H]-	323.672	30932474
DeepCCS	[M+Na]+	298.374	30932474
AllCCS	[M+H]+	286.5	32859911
AllCCS	[M+H-H2O]+	286.4	32859911
AllCCS	[M+NH4]+	286.6	32859911
AllCCS	[M+Na]+	286.6	32859911
AllCCS	[M-H]-	279.8	32859911
AllCCS	[M+Na-2H]-	286.8	32859911
AllCCS	[M+HCOO]-	294.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(22:2(13Z,16Z)/14:1(9Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC)C(O)=O	5308.5	Standard polar	33892256
PS(22:2(13Z,16Z)/14:1(9Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC)C(O)=O	4839.3	Standard non polar	33892256
PS(22:2(13Z,16Z)/14:1(9Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC)C(O)=O	5525.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PS(22:2(13Z,16Z)/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(22:2(13Z,16Z)/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(22:2(13Z,16Z)/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(22:2(13Z,16Z)/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(22:2(13Z,16Z)/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(22:2(13Z,16Z)/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(22:2(13Z,16Z)/14:1(9Z)) 10V, Positive-QTOF	splash10-14i6-0000004900-b6e4d4ac0adcb6ea37e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 20V, Positive-QTOF	splash10-0k96-0400004900-884a5b50daedd22b8bae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 40V, Positive-QTOF	splash10-0k96-0400004900-884a5b50daedd22b8bae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 10V, Positive-QTOF	splash10-000i-0000001900-350a0a60ae8b9c7a1402	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 20V, Positive-QTOF	splash10-0udr-0011229500-8f170ba9a4e17ebdfae5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 40V, Positive-QTOF	splash10-0udi-0011229100-27d5bc6f77c4a4a2b4f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 10V, Negative-QTOF	splash10-001i-0000000900-842b0ebd6ec927ad317b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 20V, Negative-QTOF	splash10-001i-0000001900-a07ecdca833dcd2aa01a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 40V, Negative-QTOF	splash10-01yt-0139505300-57d7f1760700bc01d482	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 10V, Positive-QTOF	splash10-0ab9-0000001690-bb2913e7a32cc26ef2b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 20V, Positive-QTOF	splash10-0a4i-0000000290-92f757f0b9b9f8d7a9d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/14:1(9Z)) 40V, Positive-QTOF	splash10-0a4i-0090003310-f294bda926ae3d46c9fd	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(22:2(13Z,16Z)/14:1(9Z))		Not Available
Phosphatidylethanolamine Biosynthesis PE(22:2(13Z,16Z)/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

52925869

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for PS(22:2(13Z,16Z)/14:1(9Z)) (HMDB0112762)

MOL for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

3D MOL for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

3D SDF for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

3D-SDF for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

PDB for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

3D PDB for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

SMILES for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

INCHI for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

Structure for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

3D Structure for HMDB0112762 (PS(22:2(13Z,16Z)/14:1(9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra