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Showing metabocard for PS(18:1(9Z)/16:1(9Z)) (HMDB0012388)

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enzymes (41) Show 41 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-06-16 18:12:01 UTC
Update Date2022-03-07 02:51:24 UTC
HMDB IDHMDB0012388
Secondary Accession Numbers
  • HMDB12388
Metabolite Identification
Common NamePS(18:1(9Z)/16:1(9Z))
DescriptionPS(18:1(9Z)/16:1(9Z)) is a phosphatidylserine (PS or GPSer). It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoserines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PS(18:1(9Z)/16:1(9Z)), in particular, consists of one chain of oleic acid at the C-1 position and one chain of palmitoleic acid at the C-2 position. The oleic acid moiety is derived from vegetable oils, especially olive and canola oil, while the palmitoleic acid moiety is derived from animal fats and vegetable oils. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants and microorganisms. It is usually less than 10% of the total phospholipids, the greatest concentration being in myelin from brain tissue. However, it may comprise 10 to 20 mol% of the total phospholipid in the plasma membrane and endoplasmic reticulum of the cell. 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, especially during bone formation for example. As phosphatidylserine is located entirely on the inner monolayer surface of the plasma membrane (and of other cellular membranes) and it is the most abundant anionic phospholipids. Therefore phosphatidylseriine may make the largest contribution to interfacial effects in membranes involving non-specific electrostatic interactions. This normal distribution is disturbed during platelet activation and cellular apoptosis. In human plasma, 1-stearoyl-2-oleoyl and 1-stearoyl-2-arachidonoyl species predominate, but in brain (especially grey matter), retina and many other tissues 1-stearoyl-2-docosahexaenoyl species are very abundant. Indeed, the ratio of n-3 to n-6 fatty acids in brain phosphatidylserine is very much higher than in most other lipids. 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
Data?1582753049
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012388 (PS(18:1(9Z)/16:1(9Z)))

PS(18:1(9Z)/16:1(9Z))
  Mrv1652308101903082D          

 54 53  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1413   -5.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -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
    5.3799   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741   -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
    6.2034   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38  7  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  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
M  END
Download

3D MOL for HMDB0012388 (PS(18:1(9Z)/16:1(9Z)))

HMDB0012388
     RDKit          3D
PS(18:1(9Z)/16:1(9Z))
126125  0  0  0  0  0  0  0  0999 V2000
  -12.1733    7.7670    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9492    6.8903    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3270    5.4690    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1307    4.5663    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5487    3.1535    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3684    2.1844    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8089    0.8114    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259   -0.1702    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2080   -0.1434   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1029   -1.1605   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9243   -0.9437    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    0.3355    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    0.6548    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -0.1439    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.6202    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -2.0726    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -2.0460    1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.4940   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.9364   -0.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1663   -2.2377   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -2.7452   -1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -2.6360   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -2.0685    0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -3.2257   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -2.6127   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -1.1951   -2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.4330   -1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013   -0.3163   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    0.3667    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    1.7869    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    2.2723   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751    2.8189   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    2.9854    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    4.4604    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2595    5.0600   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5609    4.3291   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3899    4.3721    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6544    3.5881    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5872    3.5486    1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9230    2.8961    3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -4.4064   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -4.4325   -2.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -6.0235   -2.6352 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3307   -6.0537   -4.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -7.0485   -1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -6.5096   -2.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -7.8545   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -8.2077   -1.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6806   -9.5818   -1.2297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -7.9497   -2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -6.8159   -3.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -8.9888   -3.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8128    7.3003    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8143    7.8394    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8863    8.7739    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5742    6.9875    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1407    7.2121    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1809    5.1701    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6141    5.4506    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7716    4.6207    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3194    4.8676    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8790    3.1313    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3954    2.8171    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5950    2.4863    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9319    2.3040    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2274    0.5649    2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0872   -1.1713    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0029   -0.4657   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8198    0.8045   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7965   -1.1431   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108   -2.1835   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4054   -0.8890    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976   -1.8319    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9836    0.4452   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474    1.1680    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2829    0.5518    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050    1.7388    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    0.0715   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    0.3150    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -2.0781    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -1.9508    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -2.9572    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -2.4744   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -1.1325   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780   -3.3012   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -4.3498   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904   -3.2499   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -2.8810   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -0.9890   -3.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.6447   -2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   -0.7598   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    0.6124   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -1.3134    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012388 (PS(18:1(9Z)/16:1(9Z)))

PS(18:1(9Z)/16:1(9Z))
  Mrv1652308101903082D          

 54 53  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2039   -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
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    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
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    3.2376   -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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   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38  7  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  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
M  END
> <DATABASE_ID>
HMDB0012388

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-,18-17-/t36-,37+/m1/s1

> <INCHI_KEY>
JSCZUPSIMWRJHP-KQQJSZDRSA-N

> <FORMULA>
C40H74NO10P

> <MOLECULAR_WEIGHT>
760.003

> <EXACT_MASS>
759.505034585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.7322396895521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
9.658800782232603

> <ALOGPS_LOGS>
-6.95

> <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>
208.26900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012388 (PS(18:1(9Z)/16:1(9Z)))

HMDB0012388
     RDKit          3D
PS(18:1(9Z)/16:1(9Z))
126125  0  0  0  0  0  0  0  0999 V2000
  -12.1733    7.7670    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9492    6.8903    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3270    5.4690    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1307    4.5663    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5487    3.1535    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3684    2.1844    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8089    0.8114    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259   -0.1702    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2080   -0.1434   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1029   -1.1605   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9243   -0.9437    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    0.3355    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    0.6548    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -0.1439    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.6202    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -2.0726    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -2.0460    1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.4940   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.9364   -0.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1663   -2.2377   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -2.7452   -1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -2.6360   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -2.0685    0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -3.2257   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -2.6127   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0827    0.3667    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0012388 (PS(18:1(9Z)/16:1(9Z)))

HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(18:1(9Z)/16:1(9Z))                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         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      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       7.376  -8.568   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.043  -7.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.245 -10.792   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.912 -10.021   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.579 -10.792   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.246 -10.021   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.913 -10.792   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.580 -10.021   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.247 -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   38                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   18    1                                             
CONECT   14    3                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38    7   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END
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3D PDB for HMDB0012388 (PS(18:1(9Z)/16:1(9Z)))

COMPND    HMDB0012388
HETATM    1  C1  UNL     1     -12.173   7.767   1.504  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.949   6.890   1.293  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.327   5.469   1.626  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.131   4.566   1.434  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.549   3.154   1.766  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.368   2.184   1.602  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.809   0.811   1.927  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.726  -0.170   1.074  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.208  -0.143  -0.303  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.103  -1.161  -0.420  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.924  -0.944   0.487  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.202   0.335   0.227  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.013   0.655   1.025  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.791  -0.144   0.851  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.822  -1.620   1.066  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.376  -2.073   0.925  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.687  -2.046   1.961  1.00  0.00           O  
HETATM   18  O2  UNL     1      -1.806  -2.494  -0.228  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.510  -2.936  -0.463  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.166  -2.238  -1.628  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.452  -2.745  -1.844  1.00  0.00           O  
HETATM   22  C19 UNL     1       2.447  -2.636  -0.918  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.275  -2.068   0.168  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.766  -3.226  -1.251  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.385  -2.613  -2.455  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.656  -1.195  -2.574  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.569  -0.433  -1.706  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.201  -0.316  -0.293  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.083   0.367   0.662  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.421   1.787   0.539  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.159   2.272  -0.606  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.375   2.819  -0.557  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.108   2.985   0.698  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.415   4.460   0.968  1.00  0.00           C  
HETATM   35  C31 UNL     1      10.259   5.060  -0.141  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.561   4.329  -0.280  1.00  0.00           C  
HETATM   37  C33 UNL     1      12.390   4.372   0.989  1.00  0.00           C  
HETATM   38  C34 UNL     1      13.654   3.588   0.694  1.00  0.00           C  
HETATM   39  C35 UNL     1      14.587   3.549   1.893  1.00  0.00           C  
HETATM   40  C36 UNL     1      13.923   2.896   3.075  1.00  0.00           C  
HETATM   41  C37 UNL     1      -0.640  -4.406  -0.925  1.00  0.00           C  
HETATM   42  O5  UNL     1      -1.418  -4.433  -2.096  1.00  0.00           O  
HETATM   43  P1  UNL     1      -1.587  -6.024  -2.635  1.00  0.00           P  
HETATM   44  O6  UNL     1      -1.331  -6.054  -4.139  1.00  0.00           O  
HETATM   45  O7  UNL     1      -0.444  -7.049  -1.936  1.00  0.00           O  
HETATM   46  O8  UNL     1      -3.169  -6.510  -2.290  1.00  0.00           O  
HETATM   47  C38 UNL     1      -3.136  -7.855  -1.930  1.00  0.00           C  
HETATM   48  C39 UNL     1      -4.602  -8.208  -1.618  1.00  0.00           C  
HETATM   49  N1  UNL     1      -4.681  -9.582  -1.230  1.00  0.00           N  
HETATM   50  C40 UNL     1      -5.366  -7.950  -2.878  1.00  0.00           C  
HETATM   51  O9  UNL     1      -5.427  -6.816  -3.395  1.00  0.00           O  
HETATM   52  O10 UNL     1      -6.045  -8.989  -3.525  1.00  0.00           O  
HETATM   53  H1  UNL     1     -12.813   7.300   2.307  1.00  0.00           H  
HETATM   54  H2  UNL     1     -12.814   7.839   0.605  1.00  0.00           H  
HETATM   55  H3  UNL     1     -11.886   8.774   1.846  1.00  0.00           H  
HETATM   56  H4  UNL     1     -10.574   6.987   0.253  1.00  0.00           H  
HETATM   57  H5  UNL     1     -10.141   7.212   1.994  1.00  0.00           H  
HETATM   58  H6  UNL     1     -12.181   5.170   1.001  1.00  0.00           H  
HETATM   59  H7  UNL     1     -11.614   5.451   2.702  1.00  0.00           H  
HETATM   60  H8  UNL     1      -9.772   4.621   0.378  1.00  0.00           H  
HETATM   61  H9  UNL     1      -9.319   4.868   2.112  1.00  0.00           H  
HETATM   62  H10 UNL     1     -10.879   3.131   2.818  1.00  0.00           H  
HETATM   63  H11 UNL     1     -11.395   2.817   1.136  1.00  0.00           H  
HETATM   64  H12 UNL     1      -8.595   2.486   2.337  1.00  0.00           H  
HETATM   65  H13 UNL     1      -8.932   2.304   0.596  1.00  0.00           H  
HETATM   66  H14 UNL     1     -10.227   0.565   2.914  1.00  0.00           H  
HETATM   67  H15 UNL     1     -10.087  -1.171   1.404  1.00  0.00           H  
HETATM   68  H16 UNL     1     -10.003  -0.466  -1.046  1.00  0.00           H  
HETATM   69  H17 UNL     1      -8.820   0.804  -0.662  1.00  0.00           H  
HETATM   70  H18 UNL     1      -7.797  -1.143  -1.504  1.00  0.00           H  
HETATM   71  H19 UNL     1      -8.511  -2.183  -0.182  1.00  0.00           H  
HETATM   72  H20 UNL     1      -7.405  -0.889   1.541  1.00  0.00           H  
HETATM   73  H21 UNL     1      -6.298  -1.832   0.568  1.00  0.00           H  
HETATM   74  H22 UNL     1      -5.984   0.445  -0.891  1.00  0.00           H  
HETATM   75  H23 UNL     1      -6.947   1.168   0.406  1.00  0.00           H  
HETATM   76  H24 UNL     1      -5.283   0.552   2.141  1.00  0.00           H  
HETATM   77  H25 UNL     1      -4.705   1.739   0.924  1.00  0.00           H  
HETATM   78  H26 UNL     1      -3.280   0.072  -0.144  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.020   0.315   1.575  1.00  0.00           H  
HETATM   80  H28 UNL     1      -4.262  -2.078   0.121  1.00  0.00           H  
HETATM   81  H29 UNL     1      -4.283  -1.951   1.981  1.00  0.00           H  
HETATM   82  H30 UNL     1       0.159  -2.957   0.415  1.00  0.00           H  
HETATM   83  H31 UNL     1      -0.430  -2.474  -2.549  1.00  0.00           H  
HETATM   84  H32 UNL     1       0.159  -1.133  -1.537  1.00  0.00           H  
HETATM   85  H33 UNL     1       4.378  -3.301  -0.356  1.00  0.00           H  
HETATM   86  H34 UNL     1       3.549  -4.350  -1.557  1.00  0.00           H  
HETATM   87  H35 UNL     1       5.290  -3.250  -2.777  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.668  -2.881  -3.326  1.00  0.00           H  
HETATM   89  H37 UNL     1       5.031  -0.989  -3.654  1.00  0.00           H  
HETATM   90  H38 UNL     1       3.646  -0.645  -2.632  1.00  0.00           H  
HETATM   91  H39 UNL     1       6.637  -0.760  -1.869  1.00  0.00           H  
HETATM   92  H40 UNL     1       5.579   0.612  -2.187  1.00  0.00           H  
HETATM   93  H41 UNL     1       4.909  -1.313   0.136  1.00  0.00           H  
HETATM   94  H42 UNL     1       4.217   0.266  -0.271  1.00  0.00           H  
HETATM   95  H43 UNL     1       5.552   0.259   1.688  1.00  0.00           H  
HETATM   96  H44 UNL     1       7.068  -0.204   0.801  1.00  0.00           H  
HETATM   97  H45 UNL     1       6.813   2.136   1.531  1.00  0.00           H  
HETATM   98  H46 UNL     1       5.372   2.316   0.435  1.00  0.00           H  
HETATM   99  H47 UNL     1       6.699   2.241  -1.616  1.00  0.00           H  
HETATM  100  H48 UNL     1       8.798   3.141  -1.524  1.00  0.00           H  
HETATM  101  H49 UNL     1      10.089   2.434   0.558  1.00  0.00           H  
HETATM  102  H50 UNL     1       8.661   2.508   1.574  1.00  0.00           H  
HETATM  103  H51 UNL     1       8.441   4.996   0.954  1.00  0.00           H  
HETATM  104  H52 UNL     1       9.891   4.515   1.953  1.00  0.00           H  
HETATM  105  H53 UNL     1       9.699   4.913  -1.093  1.00  0.00           H  
HETATM  106  H54 UNL     1      10.408   6.121   0.116  1.00  0.00           H  
HETATM  107  H55 UNL     1      11.426   3.316  -0.681  1.00  0.00           H  
HETATM  108  H56 UNL     1      12.158   4.869  -1.074  1.00  0.00           H  
HETATM  109  H57 UNL     1      12.657   5.437   1.203  1.00  0.00           H  
HETATM  110  H58 UNL     1      11.858   4.008   1.872  1.00  0.00           H  
HETATM  111  H59 UNL     1      14.188   4.066  -0.138  1.00  0.00           H  
HETATM  112  H60 UNL     1      13.421   2.536   0.436  1.00  0.00           H  
HETATM  113  H61 UNL     1      14.983   4.531   2.173  1.00  0.00           H  
HETATM  114  H62 UNL     1      15.449   2.914   1.592  1.00  0.00           H  
HETATM  115  H63 UNL     1      13.291   2.041   2.705  1.00  0.00           H  
HETATM  116  H64 UNL     1      13.314   3.622   3.662  1.00  0.00           H  
HETATM  117  H65 UNL     1      14.698   2.474   3.734  1.00  0.00           H  
HETATM  118  H66 UNL     1      -1.152  -5.029  -0.181  1.00  0.00           H  
HETATM  119  H67 UNL     1       0.357  -4.859  -1.106  1.00  0.00           H  
HETATM  120  H68 UNL     1      -0.239  -6.820  -0.997  1.00  0.00           H  
HETATM  121  H69 UNL     1      -2.830  -8.461  -2.815  1.00  0.00           H  
HETATM  122  H70 UNL     1      -2.472  -8.045  -1.087  1.00  0.00           H  
HETATM  123  H71 UNL     1      -4.893  -7.488  -0.816  1.00  0.00           H  
HETATM  124  H72 UNL     1      -4.982  -9.586  -0.209  1.00  0.00           H  
HETATM  125  H73 UNL     1      -3.721 -10.035  -1.233  1.00  0.00           H  
HETATM  126  H74 UNL     1      -5.499  -9.844  -3.680  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8    8   66
CONECT    8    9   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   41   82
CONECT   20   21   83   84
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   85   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   91   92
CONECT   28   29   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   32   99
CONECT   32   33  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40  115  116  117
CONECT   41   42  118  119
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  120
CONECT   46   47
CONECT   47   48  121  122
CONECT   48   49   50  123
CONECT   49  124  125
CONECT   50   51   51   52
CONECT   52  126
END
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SMILES for HMDB0012388 (PS(18:1(9Z)/16:1(9Z)))

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O
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INCHI for HMDB0012388 (PS(18:1(9Z)/16:1(9Z)))

InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-,18-17-/t36-,37+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(9Z)-Octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phospho-L-serineChEBI
1-(9Z-Octadecenoyl)-2-(9Z-hexadecenoyl)-glycero-3-phosphoserineChEBI
1-C18:1(Omega-9)-2-C16:1(omega-7)-phosphatidylserineChEBI
1-Oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoserineChEBI
Phosphatidylserine(18:1/16:1)ChEBI
Phosphatidylserine(18:1omega9/16:1omega7)ChEBI
Phosphatidylserine(34:2)ChEBI
PS(18:1/16:1)ChEBI
PS(18:1OMEGA9/16:1OMEGA7)ChEBI
PS(34:2)ChEBI
Phosphatidylserine(18:1n9/16:1n7)HMDB
Phosphatidylserine(18:1W9/16:1W7)HMDB
PS(18:1N9/16:1N7)HMDB
PS(18:1W9/16:1W7)HMDB
pSer(18:1/16:1)HMDB
pSer(18:1n9/16:1n7)HMDB
pSer(18:1W9/16:1W7)HMDB
pSer(34:2)HMDB
1-(9Z-Octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoserineHMDB
PS(18:1(9Z)/16:1(9Z))Lipid Annotator
Chemical FormulaC40H74NO10P
Average Molecular Weight760.003
Monoisotopic Molecular Weight759.505034585
IUPAC Name(2S)-2-amino-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O
InChI Identifier
InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-,18-17-/t36-,37+/m1/s1
InChI KeyJSCZUPSIMWRJHP-KQQJSZDRSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoserines
Direct ParentPhosphatidylserines
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.6e-05 g/LALOGPS
logP4.62ALOGPS
logP9.66ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area171.68 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity208.27 m³·mol⁻¹ChemAxon
Polarizability88.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+287.23431661259
DarkChem[M-H]-271.1631661259
DeepCCS[M+H]+279.24130932474
DeepCCS[M-H]-277.14130932474
DeepCCS[M-2H]-310.38230932474
DeepCCS[M+Na]+285.15530932474
AllCCS[M+H]+283.432859911
AllCCS[M+H-H2O]+283.332859911
AllCCS[M+NH4]+283.432859911
AllCCS[M+Na]+283.432859911
AllCCS[M-H]-272.532859911
AllCCS[M+Na-2H]-278.932859911
AllCCS[M+HCOO]-285.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PS(18:1(9Z)/16:1(9Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O5090.8Standard polar33892256
PS(18:1(9Z)/16:1(9Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O4730.8Standard non polar33892256
PS(18:1(9Z)/16:1(9Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O5343.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PS(18:1(9Z)/16:1(9Z)) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(18:1(9Z)/16:1(9Z)) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(18:1(9Z)/16:1(9Z)) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(18:1(9Z)/16:1(9Z)) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(18:1(9Z)/16:1(9Z)) GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(18:1(9Z)/16:1(9Z)) GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 10V, Positive-QTOFsplash10-000l-9040110400-2ae477115f18a51a15792015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 20V, Positive-QTOFsplash10-000l-9020000000-b25d65da70a4650e0d512015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 40V, Positive-QTOFsplash10-000l-9052011000-9817b2457fc35596cd822015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 10V, Negative-QTOFsplash10-0m60-1190011200-89c9ba317ee85b5fc2a42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 20V, Negative-QTOFsplash10-003r-4290000000-0ab25c4d3f141024be972015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 40V, Negative-QTOFsplash10-004i-9030100000-ef9d3d064563cd7244a32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 10V, Positive-QTOFsplash10-03di-0000010900-07c6b63d9f9a1fb7829b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 20V, Positive-QTOFsplash10-01t9-0002291400-9b5aa0de989a263b78f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 40V, Positive-QTOFsplash10-004i-0002291100-5e84ac342423ee0410482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 10V, Positive-QTOFsplash10-001j-0000016900-de056cdff70a6b313bb72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 20V, Positive-QTOFsplash10-001i-0000002900-41f64a2dc17b794381fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 40V, Positive-QTOFsplash10-0a4i-0090033100-30ac58a03625879aca0b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 10V, Negative-QTOFsplash10-0a4i-0000000900-6243644009b9d2eab2142021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 20V, Negative-QTOFsplash10-0a4i-0000001900-f30b3a04dcd32c4f40352021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 40V, Negative-QTOFsplash10-0l7r-0194606400-8c042d8dd6269fd5f11a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 10V, Positive-QTOFsplash10-00or-0000099900-65dfe0284c3432521e462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 20V, Positive-QTOFsplash10-00ou-0900099900-d09ba80dc2f5e7e887fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:1(9Z)/16:1(9Z)) 40V, Positive-QTOFsplash10-00ou-0900099900-d09ba80dc2f5e7e887fa2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
Tissue Locations
  • All Tissues
  • Brain
  • Heart
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.151 +/- 0.021 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029004
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52925990
PDB IDNot Available
ChEBI ID75101
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. 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 ]
  7. 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 ]
  8. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  10. 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..

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
2. Diacylglycerol kinase gamma
General function:
Involved in diacylglycerol kinase activity
Specific function:
Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:
DGKG
Uniprot ID:
P49619
Molecular weight:
89095.3
Enzyme Details
3. Diacylglycerol kinase alpha
General function:
Involved in diacylglycerol kinase activity
Specific function:
Upon cell stimulation converts the second messenger diacylglycerol into phosphatidate, initiating the resynthesis of phosphatidylinositols and attenuating protein kinase C activity
Gene Name:
DGKA
Uniprot ID:
P23743
Molecular weight:
82629.5
Enzyme Details
4. Diacylglycerol kinase delta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Isoform 2 may be involved in cell growth and tumorigenesis. Involved in clathrin-dependent endocytosis
Gene Name:
DGKD
Uniprot ID:
Q16760
Molecular weight:
134524.2
Enzyme Details
5. Diacylglycerol kinase beta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Exhibits high phosphorylation activity for long-chain diacylglycerols
Gene Name:
DGKB
Uniprot ID:
Q9Y6T7
Molecular weight:
90594.7
Enzyme Details
6. Protein kinase C alpha type
General function:
Involved in protein serine/threonine kinase activity
Specific function:
PKC is activated by diacylglycerol which in turn phosphorylates a range of cellular proteins. PKC also serves as the receptor for phorbol esters, a class of tumor promoters
Gene Name:
PRKCA
Uniprot ID:
P17252
Molecular weight:
76763.5
Enzyme Details
7. Probable phospholipid-transporting ATPase IA
General function:
Involved in ATP binding
Specific function:
May play a role in the transport of aminophospholipids from the outer to the inner leaflet of various membranes and the maintenance of asymmetric distribution of phospholipids, mainly in secretory vesicles
Gene Name:
ATP8A1
Uniprot ID:
Q9Y2Q0
Molecular weight:
131368.2
Enzyme Details
8. Phospholipid scramblase 1
General function:
Involved in calcium ion binding
Specific function:
May play a role in the antiviral response of interferon (IFN) by amplifying and enhancing the IFN response through increased expression of select subset of potent antiviral genes. May contribute to cytokine-regulated cell proliferation and differentiation
Gene Name:
PLSCR1
Uniprot ID:
O15162
Molecular weight:
35048.8
Enzyme Details
9. Phosphatidylserine synthase 1
General function:
Involved in phosphatidylserine biosynthetic process
Specific function:
Catalyzes a base-exchange reaction in which the polar head group of phosphatidylethanolamine (PE) or phosphatidylcholine (PC) is replaced by L-serine. In membranes, PTDSS1 catalyzes mainly the conversion of phosphatidylcholine. Also converts, in vitro and to a lesser extent, phosphatidylethanolamine.
Gene Name:
PTDSS1
Uniprot ID:
P48651
Molecular weight:
55527.18
Enzyme Details
10. Scavenger receptor class B member 1
General function:
Involved in cell adhesion
Specific function:
Receptor for different ligands such as phospholipids, cholesterol ester, lipoproteins, phosphatidylserine and apoptotic cells. Probable receptor for HDL, located in particular region of the plasma membrane, called caveolae. Facilitates the flux of free and esterified cholesterol between the cell surface and extracellular donors and acceptors, such as HDL and to a lesser extent, apoB-containing lipoproteins and modified lipoproteins. Probably involved in the phagocytosis of apoptotic cells, via its phosphatidylserine binding activity. Receptor for hepatitis C virus glycoprotein E2. Binding between SCARB1 and E2 was found to be independent of the genotype of the viral isolate. Plays an important role in the uptake of HDL cholesteryl ester
Gene Name:
SCARB1
Uniprot ID:
Q8WTV0
Molecular weight:
60877.4

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters