MiMeDB: Showing metabocard for PS(16:0/16:0) (MMDBc0029501)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:24:50 UTC

Update Date

2024-04-30 19:36:18 UTC

Metabolite ID

MMDBc0029501

Metabolite Identification

Common Name

PS(16:0/16:0)

Description

PS(16:0/16:0) is a phosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PS(16:0/16:0), in particular, consists of two hexadecanoyl chains at positions C-1 and C-2. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants and microorganisms. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups, i.e. the phosphate moiety, the amino group and the carboxyl function. As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate to calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

PS(16:0/16:0)
  Mrv1652303302019432D          

 50 49  0  0  0  0            999 V2000
   18.2283   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532   -4.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8780   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9034   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2028   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.1995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1887   -3.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9683   -4.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2536   -3.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9287   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6038   -3.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6037   -2.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3182   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3183   -5.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0327   -3.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532   -5.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -3.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7742   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0601   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6319   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2036   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8387   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8387   -6.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1246   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4105   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6964   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9822   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2681   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5540   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8399   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1258   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  6  0  0  0
  5 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

HMDB0000614
     RDKit          3D
PS(16:0/16:0)
124123  0  0  0  0  0  0  0  0999 V2000
  -12.7222    4.8377    1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4403    3.5409    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6215    2.3437    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5102    2.0490    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3718    2.9755    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3666    2.6403   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7058    1.3352   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    0.0943   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -1.1129   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -1.3214    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677   -2.5766    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -2.4588   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.3042   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -1.2163   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -0.0431   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    0.1429   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.9994   -2.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -0.5494   -2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.3091   -3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -1.2618   -2.9940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7758   -2.6957   -3.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -3.5737   -3.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -5.1805   -3.3275 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2430   -5.8989   -4.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -5.1178   -4.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -5.9886   -1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -5.3074   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -6.0487    0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0888   -7.3136    0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -5.2741    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -5.7695    1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -4.0104    1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.1012   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -0.7089   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.4907   -2.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -0.5315   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    0.8662   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    1.7898   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    3.2122   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    3.3450    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    2.9006   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585    3.0358    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9286    2.1746    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121    0.7553    1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.0596    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346    0.1426    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    0.9039    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390    2.2838    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9205    2.5527    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7980    2.2848    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3727    5.5429    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7911    4.7864    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5302    5.3248    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2485    3.4952    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0240    3.5582    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2644    1.4043    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1511    2.3113    2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0342    1.0952    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8692    1.7425   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7118    4.0553    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8079    2.9758    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760    3.4911   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8067    2.8198   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419    1.3984   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    1.2015    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3919   -0.1263   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6448    0.1642   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1077   -1.9984   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7492   -0.9276   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149   -1.4852    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -0.4695    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246   -2.6607    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5493   -3.4898    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -2.4303   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848   -3.3924   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -1.4476    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -0.3825   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441   -0.9637   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -2.1516   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -0.2732    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    0.8923   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.3950   -4.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.7167   -3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -1.0186   -3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -2.9377   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -2.8437   -4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -5.9481   -4.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -4.9847   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -4.3601   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -6.1515    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -7.9024    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -7.1286   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -3.8351    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -0.9188   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -1.1960    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    1.2102    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.8944    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    1.4163   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    1.8048   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    3.7962   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.6627   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    4.4122    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    2.7609    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860    1.8746   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    3.6028   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421    2.6331    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    4.0783    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514    2.5571    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    2.4069    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    0.5694    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    0.2419    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4527   -0.3556    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6164   -1.1357    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378    0.5090   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429   -0.8991    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.7791    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701    0.2706    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8641    2.5827    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815    3.0269    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9735    3.6030    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1274    1.8790    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1955    1.2341    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987    2.9535    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799    2.4922   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  6
 21 85  1  0
 21 86  1  0
 25 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  1
 29 91  1  0
 29 92  1  0
 32 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 48119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
M  END

PS(16:0/16:0)
  Mrv1652303302019432D          

 50 49  0  0  0  0            999 V2000
   18.2283   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532   -4.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8780   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9034   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2028   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.1995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1887   -3.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9683   -4.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2536   -3.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9287   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6038   -3.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6037   -2.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3182   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3183   -5.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0327   -3.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532   -5.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -3.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7742   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0601   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6319   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2036   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8387   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8387   -6.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1246   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4105   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6964   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9822   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2681   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5540   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8399   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1258   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  6  0  0  0
  5 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029501

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34-,35+/m1/s1

> <INCHI_KEY>
KLFKZIQAIPDJCW-GPOMZPHUSA-N

> <FORMULA>
C38H74NO10P

> <MOLECULAR_WEIGHT>
735.981

> <EXACT_MASS>
735.505034585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.45142032563002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
9.49350676556594

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17839601565545

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
196.83380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipalmitoyl phosphatidylserine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000614
     RDKit          3D
PS(16:0/16:0)
124123  0  0  0  0  0  0  0  0999 V2000
  -12.7222    4.8377    1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4403    3.5409    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6215    2.3437    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5102    2.0490    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3718    2.9755    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3666    2.6403   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7058    1.3352   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    0.0943   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -1.1129   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -1.3214    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677   -2.5766    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -2.4588   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.3042   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -1.2163   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -0.0431   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    0.1429   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.9994   -2.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -0.5494   -2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.3091   -3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -1.2618   -2.9940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7758   -2.6957   -3.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -3.5737   -3.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -5.1805   -3.3275 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2430   -5.8989   -4.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -5.1178   -4.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -5.9886   -1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -5.3074   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -6.0487    0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0888   -7.3136    0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -5.2741    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -5.7695    1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -4.0104    1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.1012   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -0.7089   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.4907   -2.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -0.5315   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    0.8662   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    1.7898   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    3.2122   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    3.3450    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    2.9006   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585    3.0358    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9286    2.1746    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121    0.7553    1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.0596    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346    0.1426    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    0.9039    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390    2.2838    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9205    2.5527    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7980    2.2848    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3727    5.5429    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7911    4.7864    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5302    5.3248    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2485    3.4952    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0240    3.5582    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2644    1.4043    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1511    2.3113    2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0342    1.0952    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8692    1.7425   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7118    4.0553    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8079    2.9758    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760    3.4911   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8067    2.8198   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419    1.3984   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    1.2015    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3919   -0.1263   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6448    0.1642   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1077   -1.9984   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7492   -0.9276   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149   -1.4852    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -0.4695    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246   -2.6607    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5493   -3.4898    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -2.4303   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848   -3.3924   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -1.4476    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -0.3825   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441   -0.9637   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -2.1516   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -0.2732    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    0.8923   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.3950   -4.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.7167   -3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -1.0186   -3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -2.9377   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -2.8437   -4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -5.9481   -4.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -4.9847   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -4.3601   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -6.1515    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -7.9024    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -7.1286   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -3.8351    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -0.9188   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -1.1960    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    1.2102    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.8944    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    1.4163   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    1.8048   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    3.7962   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.6627   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    4.4122    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    2.7609    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860    1.8746   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    3.6028   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421    2.6331    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    4.0783    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514    2.5571    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    2.4069    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    0.5694    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    0.2419    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4527   -0.3556    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6164   -1.1357    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378    0.5090   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429   -0.8991    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.7791    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701    0.2706    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8641    2.5827    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815    3.0269    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9735    3.6030    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1274    1.8790    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1955    1.2341    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987    2.9535    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799    2.4922   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  6
 21 85  1  0
 21 86  1  0
 25 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  1
 29 91  1  0
 29 92  1  0
 32 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 48119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(16:0/16:0)                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      34.026  -7.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.766  -8.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      35.286  -8.567   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.245  -8.567   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      36.547  -7.839   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      35.819  -6.579   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      37.274  -9.099   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      37.807  -7.111   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      39.067  -7.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.327  -7.111   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      40.327  -5.571   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      41.661  -7.881   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      41.661  -9.421   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      42.994  -7.111   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      32.766 -10.107   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.912  -7.797   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.912  -6.357   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      27.579  -8.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.246  -7.797   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.913  -8.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.580  -7.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.246  -8.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.913  -7.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.580  -8.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.247  -7.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.914  -8.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.581  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.248  -8.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.915  -7.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.582  -8.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.249  -7.797   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.916  -8.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.432 -10.877   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      31.432 -12.317   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      30.099 -10.106   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.766 -10.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.433 -10.106   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.100 -10.877   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.767 -10.106   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.434 -10.877   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.101 -10.106   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.768 -10.877   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.435 -10.106   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.102 -10.877   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.769 -10.106   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.436 -10.877   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.103 -10.106   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.770 -10.877   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.437 -10.106   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3   17                                                       
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    2   34                                                       
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   16   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

COMPND    HMDB0000614
HETATM    1  C1  UNL     1     -12.722   4.838   1.878  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.440   3.541   1.688  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.622   2.344   1.844  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.510   2.049   0.910  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.372   2.975   0.804  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.367   2.640  -0.230  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.706   1.335  -0.195  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.451   0.094  -0.501  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.508  -1.113  -0.437  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.845  -1.321   0.884  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.968  -2.577   0.847  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.917  -2.459  -0.227  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.977  -1.304  -0.029  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.967  -1.216  -1.162  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.056  -0.043  -0.865  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.054   0.143  -1.942  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.296   0.999  -2.831  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.862  -0.549  -2.066  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.039  -0.309  -3.135  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.197  -1.262  -2.994  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.776  -2.696  -3.135  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.833  -3.574  -3.169  1.00  0.00           O  
HETATM   23  P1  UNL     1       1.312  -5.181  -3.327  1.00  0.00           P  
HETATM   24  O4  UNL     1       2.243  -5.899  -4.266  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.209  -5.118  -4.067  1.00  0.00           O  
HETATM   26  O6  UNL     1       1.272  -5.989  -1.868  1.00  0.00           O  
HETATM   27  C20 UNL     1       0.598  -5.307  -0.880  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.569  -6.049   0.431  1.00  0.00           C  
HETATM   29  N1  UNL     1      -0.089  -7.314   0.218  1.00  0.00           N  
HETATM   30  C22 UNL     1      -0.193  -5.274   1.447  1.00  0.00           C  
HETATM   31  O7  UNL     1      -1.232  -5.769   1.957  1.00  0.00           O  
HETATM   32  O8  UNL     1       0.195  -4.010   1.865  1.00  0.00           O  
HETATM   33  O9  UNL     1       1.927  -1.101  -1.796  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.250  -0.709  -1.778  1.00  0.00           C  
HETATM   35  O10 UNL     1       3.778  -0.491  -2.908  1.00  0.00           O  
HETATM   36  C24 UNL     1       4.070  -0.531  -0.594  1.00  0.00           C  
HETATM   37  C25 UNL     1       4.118   0.866  -0.074  1.00  0.00           C  
HETATM   38  C26 UNL     1       4.633   1.790  -1.156  1.00  0.00           C  
HETATM   39  C27 UNL     1       4.783   3.212  -0.710  1.00  0.00           C  
HETATM   40  C28 UNL     1       5.824   3.345   0.412  1.00  0.00           C  
HETATM   41  C29 UNL     1       7.155   2.901  -0.087  1.00  0.00           C  
HETATM   42  C30 UNL     1       8.258   3.036   0.957  1.00  0.00           C  
HETATM   43  C31 UNL     1       7.929   2.175   2.143  1.00  0.00           C  
HETATM   44  C32 UNL     1       7.912   0.755   1.814  1.00  0.00           C  
HETATM   45  C33 UNL     1       9.063  -0.060   1.583  1.00  0.00           C  
HETATM   46  C34 UNL     1      10.235   0.143   0.760  1.00  0.00           C  
HETATM   47  C35 UNL     1      11.393   0.904   1.244  1.00  0.00           C  
HETATM   48  C36 UNL     1      11.439   2.284   1.661  1.00  0.00           C  
HETATM   49  C37 UNL     1      12.920   2.553   2.111  1.00  0.00           C  
HETATM   50  C38 UNL     1      13.798   2.285   0.917  1.00  0.00           C  
HETATM   51  H1  UNL     1     -13.373   5.543   2.510  1.00  0.00           H  
HETATM   52  H2  UNL     1     -11.791   4.786   2.465  1.00  0.00           H  
HETATM   53  H3  UNL     1     -12.530   5.325   0.910  1.00  0.00           H  
HETATM   54  H4  UNL     1     -14.248   3.495   2.481  1.00  0.00           H  
HETATM   55  H5  UNL     1     -14.024   3.558   0.715  1.00  0.00           H  
HETATM   56  H6  UNL     1     -13.264   1.404   1.856  1.00  0.00           H  
HETATM   57  H7  UNL     1     -12.151   2.311   2.892  1.00  0.00           H  
HETATM   58  H8  UNL     1     -11.034   1.095   1.404  1.00  0.00           H  
HETATM   59  H9  UNL     1     -11.869   1.742  -0.100  1.00  0.00           H  
HETATM   60  H10 UNL     1     -10.712   4.055   0.642  1.00  0.00           H  
HETATM   61  H11 UNL     1      -9.808   2.976   1.807  1.00  0.00           H  
HETATM   62  H12 UNL     1      -8.576   3.491  -0.219  1.00  0.00           H  
HETATM   63  H13 UNL     1      -9.807   2.820  -1.275  1.00  0.00           H  
HETATM   64  H14 UNL     1      -7.842   1.398  -0.953  1.00  0.00           H  
HETATM   65  H15 UNL     1      -8.109   1.202   0.771  1.00  0.00           H  
HETATM   66  H16 UNL     1     -10.392  -0.126  -0.039  1.00  0.00           H  
HETATM   67  H17 UNL     1      -9.645   0.164  -1.654  1.00  0.00           H  
HETATM   68  H18 UNL     1      -9.108  -1.998  -0.687  1.00  0.00           H  
HETATM   69  H19 UNL     1      -7.749  -0.928  -1.259  1.00  0.00           H  
HETATM   70  H20 UNL     1      -8.615  -1.485   1.658  1.00  0.00           H  
HETATM   71  H21 UNL     1      -7.229  -0.470   1.234  1.00  0.00           H  
HETATM   72  H22 UNL     1      -6.425  -2.661   1.811  1.00  0.00           H  
HETATM   73  H23 UNL     1      -7.549  -3.490   0.711  1.00  0.00           H  
HETATM   74  H24 UNL     1      -6.374  -2.430  -1.244  1.00  0.00           H  
HETATM   75  H25 UNL     1      -5.285  -3.392  -0.239  1.00  0.00           H  
HETATM   76  H26 UNL     1      -4.438  -1.448   0.905  1.00  0.00           H  
HETATM   77  H27 UNL     1      -5.587  -0.382  -0.086  1.00  0.00           H  
HETATM   78  H28 UNL     1      -4.544  -0.964  -2.070  1.00  0.00           H  
HETATM   79  H29 UNL     1      -3.421  -2.152  -1.300  1.00  0.00           H  
HETATM   80  H30 UNL     1      -2.570  -0.273   0.109  1.00  0.00           H  
HETATM   81  H31 UNL     1      -3.614   0.892  -0.745  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.461  -0.395  -4.117  1.00  0.00           H  
HETATM   83  H33 UNL     1       0.462   0.717  -3.094  1.00  0.00           H  
HETATM   84  H34 UNL     1       1.915  -1.019  -3.835  1.00  0.00           H  
HETATM   85  H35 UNL     1       0.013  -2.938  -2.363  1.00  0.00           H  
HETATM   86  H36 UNL     1       0.236  -2.844  -4.118  1.00  0.00           H  
HETATM   87  H37 UNL     1      -0.366  -5.948  -4.579  1.00  0.00           H  
HETATM   88  H38 UNL     1      -0.411  -4.985  -1.170  1.00  0.00           H  
HETATM   89  H39 UNL     1       1.182  -4.360  -0.697  1.00  0.00           H  
HETATM   90  H40 UNL     1       1.599  -6.151   0.830  1.00  0.00           H  
HETATM   91  H41 UNL     1      -0.059  -7.902   1.093  1.00  0.00           H  
HETATM   92  H42 UNL     1      -1.082  -7.129  -0.022  1.00  0.00           H  
HETATM   93  H43 UNL     1       0.600  -3.835   2.770  1.00  0.00           H  
HETATM   94  H44 UNL     1       5.100  -0.919  -0.846  1.00  0.00           H  
HETATM   95  H45 UNL     1       3.736  -1.196   0.232  1.00  0.00           H  
HETATM   96  H46 UNL     1       3.082   1.210   0.225  1.00  0.00           H  
HETATM   97  H47 UNL     1       4.760   0.894   0.823  1.00  0.00           H  
HETATM   98  H48 UNL     1       5.567   1.416  -1.580  1.00  0.00           H  
HETATM   99  H49 UNL     1       3.818   1.805  -1.942  1.00  0.00           H  
HETATM  100  H50 UNL     1       5.177   3.796  -1.565  1.00  0.00           H  
HETATM  101  H51 UNL     1       3.825   3.663  -0.407  1.00  0.00           H  
HETATM  102  H52 UNL     1       5.835   4.412   0.694  1.00  0.00           H  
HETATM  103  H53 UNL     1       5.515   2.761   1.285  1.00  0.00           H  
HETATM  104  H54 UNL     1       7.186   1.875  -0.480  1.00  0.00           H  
HETATM  105  H55 UNL     1       7.464   3.603  -0.932  1.00  0.00           H  
HETATM  106  H56 UNL     1       9.142   2.633   0.400  1.00  0.00           H  
HETATM  107  H57 UNL     1       8.470   4.078   1.207  1.00  0.00           H  
HETATM  108  H58 UNL     1       6.951   2.557   2.556  1.00  0.00           H  
HETATM  109  H59 UNL     1       8.635   2.407   3.007  1.00  0.00           H  
HETATM  110  H60 UNL     1       7.100   0.569   0.992  1.00  0.00           H  
HETATM  111  H61 UNL     1       7.329   0.242   2.705  1.00  0.00           H  
HETATM  112  H62 UNL     1       9.453  -0.356   2.665  1.00  0.00           H  
HETATM  113  H63 UNL     1       8.616  -1.136   1.332  1.00  0.00           H  
HETATM  114  H64 UNL     1       9.938   0.509  -0.304  1.00  0.00           H  
HETATM  115  H65 UNL     1      10.643  -0.899   0.483  1.00  0.00           H  
HETATM  116  H66 UNL     1      12.267   0.779   0.476  1.00  0.00           H  
HETATM  117  H67 UNL     1      11.870   0.271   2.101  1.00  0.00           H  
HETATM  118  H68 UNL     1      10.864   2.583   2.529  1.00  0.00           H  
HETATM  119  H69 UNL     1      11.282   3.027   0.836  1.00  0.00           H  
HETATM  120  H70 UNL     1      12.973   3.603   2.440  1.00  0.00           H  
HETATM  121  H71 UNL     1      13.127   1.879   2.950  1.00  0.00           H  
HETATM  122  H72 UNL     1      14.195   1.234   0.950  1.00  0.00           H  
HETATM  123  H73 UNL     1      14.699   2.954   0.996  1.00  0.00           H  
HETATM  124  H74 UNL     1      13.280   2.492  -0.038  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   82   83
CONECT   20   21   33   84
CONECT   21   22   85   86
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   87
CONECT   26   27
CONECT   27   28   88   89
CONECT   28   29   30   90
CONECT   29   91   92
CONECT   30   31   31   32
CONECT   32   93
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   94   95
CONECT   37   38   96   97
CONECT   38   39   98   99
CONECT   39   40  100  101
CONECT   40   41  102  103
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45   46  112  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49  118  119
CONECT   49   50  120  121
CONECT   50  122  123  124
END

HMDB0000614
     RDKit          3D
PS(16:0/16:0)
124123  0  0  0  0  0  0  0  0999 V2000
  -12.7222    4.8377    1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4403    3.5409    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6215    2.3437    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5102    2.0490    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3718    2.9755    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3666    2.6403   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7058    1.3352   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    0.0943   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -1.1129   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -1.3214    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677   -2.5766    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -2.4588   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.3042   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -1.2163   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -0.0431   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    0.1429   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.9994   -2.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -0.5494   -2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.3091   -3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -1.2618   -2.9940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7758   -2.6957   -3.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -3.5737   -3.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -5.1805   -3.3275 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2430   -5.8989   -4.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -5.1178   -4.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -5.9886   -1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -5.3074   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -6.0487    0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0888   -7.3136    0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -5.2741    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -5.7695    1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -4.0104    1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.1012   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -0.7089   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.4907   -2.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -0.5315   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    0.8662   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    1.7898   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    3.2122   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    3.3450    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    2.9006   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585    3.0358    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9286    2.1746    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121    0.7553    1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.0596    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346    0.1426    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    0.9039    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390    2.2838    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9205    2.5527    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7980    2.2848    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3727    5.5429    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7911    4.7864    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5302    5.3248    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2485    3.4952    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0240    3.5582    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2644    1.4043    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1511    2.3113    2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0342    1.0952    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8692    1.7425   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7118    4.0553    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8079    2.9758    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760    3.4911   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8067    2.8198   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419    1.3984   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    1.2015    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3919   -0.1263   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6448    0.1642   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1077   -1.9984   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7492   -0.9276   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149   -1.4852    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -0.4695    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246   -2.6607    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5493   -3.4898    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -2.4303   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848   -3.3924   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -1.4476    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -0.3825   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441   -0.9637   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -2.1516   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -0.2732    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    0.8923   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.3950   -4.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.7167   -3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -1.0186   -3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -2.9377   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -2.8437   -4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -5.9481   -4.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -4.9847   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -4.3601   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -6.1515    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -7.9024    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -7.1286   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -3.8351    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -0.9188   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -1.1960    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    1.2102    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.8944    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    1.4163   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    1.8048   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    3.7962   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.6627   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    4.4122    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    2.7609    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860    1.8746   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    3.6028   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421    2.6331    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    4.0783    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514    2.5571    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    2.4069    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    0.5694    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    0.2419    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4527   -0.3556    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6164   -1.1357    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378    0.5090   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429   -0.8991    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.7791    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701    0.2706    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8641    2.5827    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815    3.0269    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9735    3.6030    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1274    1.8790    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1955    1.2341    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987    2.9535    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799    2.4922   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  6
 21 85  1  0
 21 86  1  0
 25 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  1
 29 91  1  0
 29 92  1  0
 32 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 48119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
M  END

Synonyms

Value	Source
1,2-Dipalmitoyl-sn-glycero-3-phosphoserine	ChEBI
1,2-Dipalmitoylglycerophosphorylserine	ChEBI
Phosphatidylserine (16:0/16:0)	ChEBI
pSer(16:0/16:0)	ChEBI
PS(32:0)	HMDB
Phosphatidylserine(16:0/16:0)	HMDB
1,2-Dipalmitoyl-rac-glycero-3-phosphoserine	HMDB
pSer(32:0)	HMDB
1,2-Dihexadecanoyl-rac-glycero-3-phosphoserine	HMDB
Phosphatidylserine(32:0)	HMDB
DPPS	HMDB
Dipalmitoylphosphatidylserine	HMDB
1,2-Dipalmitoyl-GPS	HMDB
1,2-Dipalmitoyl-sn-3-glycerophosphoserine	HMDB
1,2-Dipalmitoyl-sn-glycero-3-phosphatidylserine	HMDB
1,2-Dipalmitoyl-sn-glycero-3-phospho-L-serine	HMDB
Dipalmitoyl-sn-glycerol-3-phosphorylserine	HMDB
L-alpha-Dipalmitoylphosphatidylserine	HMDB
L-Α-dipalmitoylphosphatidylserine	HMDB
PS(16:0/16:0)	Lipid Annotator, ChEBI

Molecular Formula

C₃₈H₇₄NO₁₀P

Average Mass

735.981

Monoisotopic Mass

735.505034585

IUPAC Name

(2S)-2-amino-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

dipalmitoyl phosphatidylserine

CAS Registry Number

3036-82-6

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34-,35+/m1/s1

InChI Key

KLFKZIQAIPDJCW-GPOMZPHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoserines

Direct Parent

Phosphatidylserines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-sn-phosphatidyl-L-serine (CHEBI:84523 )
Diacylglycerophosphoserines (LMGP03010029 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0001 g/L	ALOGPS
logP	4.32	ALOGPS
logP	9.49	ChemAxon
logS	-6.8	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	40	ChemAxon
Refractivity	196.83 m³·mol⁻¹	ChemAxon
Polarizability	88.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udj-0000393000-5d82d8d3c3cc3a8e1ef7	2016-09-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0000016900-6bb9b6bacde6d8b4611b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000002900-eaf2a2217a8f79f1c16c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0090033100-708416ca737a3b1fee06	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000010900-db7bc8c2e3b9dad9960c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-0001391600-51c373de4449f596bd5c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0001391100-9a4a9ad709f158064e08	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-14i6-0000099900-38c346454df0c2d55b3a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k96-0900099900-cf1ed9c46228bdf4f23f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-0900099900-cf1ed9c46228bdf4f23f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000900-402c44be8653ebc0c284	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000001900-2b5ae18fbcabd46b8f69	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0535-0166109600-e8d10538897e7b62801e	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Placenta

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191737	Group 10 secretory phospholipase A2	Unknown	O15496	Homo sapiens
MMDBp0191895	Diacylglycerol kinase gamma	Unknown	P49619	Homo sapiens
MMDBp0191903	Diacylglycerol kinase alpha	Unknown	P23743	Homo sapiens
MMDBp0191904	Diacylglycerol kinase delta	Unknown	Q16760	Homo sapiens
MMDBp0191908	Diacylglycerol kinase beta	Unknown	Q9Y6T7	Homo sapiens
MMDBp0192779	Protein kinase C alpha type	Unknown	P17252	Homo sapiens
MMDBp0192939	Probable phospholipid-transporting ATPase IA	Unknown	Q9Y2Q0	Homo sapiens
MMDBp0193358	Phospholipid scramblase 1	Unknown	O15162	Homo sapiens
MMDBp0193448	Phosphatidylserine synthase 1	Enzyme	P48651	Homo sapiens
MMDBp0193462	Scavenger receptor class B member 1	Enzyme	Q8WTV0	Homo sapiens
MMDBp0193468	C-X-C motif chemokine 16	Unknown	Q9H2A7	Homo sapiens
MMDBp0193473	Phosphatidylserine decarboxylase proenzyme	Enzyme	Q9UG56	Homo sapiens
MMDBp0193622	Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6	Unknown	Q6NYC1	Homo sapiens
MMDBp0193745	Phosphatidylserine synthase 2	Enzyme	Q9BVG9	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193826	Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha	Unknown	O00443	Homo sapiens
MMDBp0193888	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Enzyme	O15357	Homo sapiens
MMDBp0193977	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-3	Unknown	Q8N3E9	Homo sapiens
MMDBp0194037	Sphingomyelin phosphodiesterase 3	Unknown	Q9NY59	Homo sapiens
MMDBp0194090	Phospholipid scramblase 2	Unknown	Q9NRY7	Homo sapiens
MMDBp0194091	Phospholipid scramblase 3	Unknown	Q9NRY6	Homo sapiens
MMDBp0194092	Phospholipid scramblase 4	Unknown	Q9NRQ2	Homo sapiens
MMDBp0194093	Phospholipid scramblase family member 5	Unknown	A0PG75	Homo sapiens
MMDBp0194102	Phospholipase A1 member A	Enzyme	Q53H76	Homo sapiens
MMDBp0194103	Serum deprivation-response protein	Unknown	O95810	Homo sapiens
MMDBp0194236	Transcriptional regulator ATRX	Unknown	P46100	Homo sapiens
MMDBp0194392	Copine-1	Unknown	Q99829	Homo sapiens
MMDBp0194396	Copine-6	Unknown	O95741	Homo sapiens
MMDBp0195099	Cdc42-interacting protein 4	Unknown	Q15642	Homo sapiens
MMDBp0195159	Formin-binding protein 1-like	Unknown	Q5T0N5	Homo sapiens
MMDBp0195167	Formin-binding protein 1	Unknown	Q96RU3	Homo sapiens
MMDBp0195538	Sphingomyelin phosphodiesterase 4	Unknown	Q9NXE4	Homo sapiens
MMDBp0196314	Serine incorporator 1	Unknown	Q9NRX5	Homo sapiens
MMDBp0196463	Protein kinase C delta-binding protein	Enzyme	Q969G5	Homo sapiens
MMDBp0196504	Annexin A9	Unknown	O76027	Homo sapiens
MMDBp0196505	Phosphatidylserine receptor transcript variant 2	Unknown	B2WTI4	Homo sapiens
MMDBp0196506	Serine incorporator 5	Unknown	Q86VE9	Homo sapiens
MMDBp0196507	Adseverin	Unknown	Q9Y6U3	Homo sapiens
MMDBp0196508	Serine incorporator 4	Unknown	A6NH21	Homo sapiens
MMDBp0196509	Phosphatidylserine receptor transcript variant 1	Unknown	B2WTI3	Homo sapiens
MMDBp0196666	Lactadherin	Enzyme	Q08431	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0000614

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022144

KNApSAcK ID

Not Available

Chemspider ID

7826040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547090

PDB ID

Not Available

ChEBI ID

84523

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Thompson JA, Miles BS, Fennessey PV: Urinary organic acids quantitated by age groups in a healthy pediatric population. Clin Chem. 1977 Sep;23(9):1734-8. [PubMed:890917 ]
Chen S: Partial characterization of the molecular species of phosphatidylserine from human plasma by high-performance liquid chromatography and fast atom bombardment mass spectrometry. J Chromatogr B Biomed Appl. 1994 Nov 4;661(1):1-5. doi: 10.1016/0378-4347(94)00337-8. [PubMed:7866537 ]
Gao F, Tian X, Wen D, Liao J, Wang T, Liu H: Analysis of phospholipid species in rat peritoneal surface layer by liquid chromatography/electrospray ionization ion-trap mass spectrometry. Biochim Biophys Acta. 2006 Jul;1761(7):667-76. doi: 10.1016/j.bbalip.2006.03.022. Epub 2006 Apr 24. [PubMed:16714143 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for PS(16:0/16:0) (MMDBc0029501)

MOL for #<Metabolite:0x00007f7af88ce450>

3D MOL for #<Metabolite:0x00007f7af88ce450>

3D SDF for #<Metabolite:0x00007f7af88ce450>

3D-SDF for #<Metabolite:0x00007f7af88ce450>

PDB for #<Metabolite:0x00007f7af88ce450>

3D PDB for #<Metabolite:0x00007f7af88ce450>

SMILES for #<Metabolite:0x00007f7af88ce450>

INCHI for #<Metabolite:0x00007f7af88ce450>

Structure for #<Metabolite:0x00007f7af88ce450>

3D Structure for #<Metabolite:0x00007f7af88ce450>