MiMeDB: Showing metabocard for CDP-DG(16:0/16:0) (MMDBc0029851)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:44:13 UTC

Update Date

2022-08-31 17:20:35 UTC

Metabolite ID

MMDBc0029851

Metabolite Identification

Common Name

CDP-DG(16:0/16:0)

Description

CDP-DG(16:0/16:0) belongs to the family of CDP-diacylglycerols. It is a glycerophospholipid containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. 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. CDP-DG(16:0/16:0), in particular, consists of two hexadecanoyl chain at positions C-1 and C2. In E. coli glycerophospholipid metabolism, The biosynthesis of CDP-diacylglycerol (CDP-DG) involves condensation of phosphatidic acid (PA) and cytidine triphosphate, with elimination of pyrophosphate, catalysed by the enzyme CDP-diacylglycerol synthase. The resulting CDP-diacylglycerol can be utilized immediately for the synthesis of phosphatidylglycerol (PG), and thence cardiolipin (CL), and of phosphatidylinositol (PI). CDP-DG(16:0/16:0) is also a substrate of CDP-diacylglycerol pyrophosphatase. It is involved in CDP-diacylglycerol degradation pathway.

Structure

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

CDP-DG(16:0/16:0)
  Mrv1652303302019472D          

 65 66  0  0  1  0            999 V2000
   17.4451   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5226   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8306   -6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7371   -5.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0550   -5.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1058   -5.8608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8357   -7.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1017   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -4.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6976   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1119   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9903   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 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
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

HMDB0006968
     RDKit          3D
CDP-DG(16:0/16:0)
145146  0  0  0  0  0  0  0  0999 V2000
   -2.7385   -4.5823    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129   -5.0286    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -3.8333    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -4.2452   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -3.0022   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -2.3474   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -1.1181   -2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.0981   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.1593   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.2034   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    2.5659   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    3.6068    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    3.9973    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    5.0050    2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    5.4408    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    4.3001    3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    3.5662    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    3.9338    4.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.8379    4.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.5247    4.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3707    0.3990    4.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    0.8256    3.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.2860    4.0846 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3308   -1.6407    4.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9004    0.2873    5.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6961   -0.4844    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511   -1.8112    1.7499 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2400   -2.2683    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837   -3.1159    2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153   -1.3890    0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206   -1.6625   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -1.2396   -1.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6001   -1.4517   -2.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.9680   -2.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9752   -0.8703   -4.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -0.0584   -5.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    0.0051   -6.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -0.7431   -6.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.6413   -8.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.5383   -5.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -1.5936   -4.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -2.3853   -3.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.3375   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    1.4419   -2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    0.2690   -1.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5257    0.8713   -1.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.1532    4.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    0.7298    3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.6714    2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    0.3386    4.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.2533    3.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.6338    3.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -1.2671    2.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -1.6252    3.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -2.2852    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -1.4170    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.1235    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -1.2916   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    0.0523   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    0.8298   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    2.1759   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    2.9691   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    4.3502   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    5.0856   -1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -4.8040    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -5.0483    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -3.4757    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -5.7438   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -5.5386    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -3.3905   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -3.0694    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -4.9911   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -4.6283    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.3401    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -3.3896   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -1.9878   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -3.0171   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.6729   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -1.4308   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.0789   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.5051   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    1.5461   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.8916   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.8891    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    3.1505   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.0201   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.6865    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    3.1211    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    4.4879    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    4.4486    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    3.1233    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    4.5279    3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    5.8633    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    5.9601    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    6.1455    3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    2.9779    4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    2.9019    5.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    1.4859    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.2715    5.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -0.4718    3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6701   -0.1259    6.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668   -3.9445    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -2.7053   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739   -1.0448   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.7343   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -1.6834   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    0.5175   -4.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    0.6561   -7.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    0.1832   -8.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -1.3962   -8.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.3836   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    1.9671   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    0.6104   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    1.2251   -2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.3856    5.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    1.2031    4.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.1797    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.4466    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.2444    4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -1.3521    4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.5340    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -2.2000    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.7189    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -2.3008    4.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   -2.4404    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -3.2583    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -0.4764    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.2281    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -2.2822    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -3.1111   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -1.1191   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -1.8109   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -0.0385   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.5948   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292    0.2621   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    0.9897   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367    2.7385   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3435    2.0731   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753    3.1082   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    2.4879    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485    4.2790   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3302    4.8911    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740    6.1564   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    4.7000   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639    4.8230   -2.4302 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  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 34 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 20 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 45 32  1  0
 41 35  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  0
  5 75  1  0
  6 76  1  0
  6 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  0
  8 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 12 89  1  0
 13 90  1  0
 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  0
 15 95  1  0
 19 96  1  0
 19 97  1  0
 20 98  1  6
 21 99  1  0
 21100  1  0
 25101  1  0
 29102  1  0
 31103  1  0
 31104  1  0
 32105  1  1
 34106  1  1
 36107  1  0
 37108  1  0
 39109  1  0
 39110  1  0
 43111  1  0
 44112  1  0
 45113  1  1
 46114  1  0
 50115  1  0
 50116  1  0
 51117  1  0
 51118  1  0
 52119  1  0
 52120  1  0
 53121  1  0
 53122  1  0
 54123  1  0
 54124  1  0
 55125  1  0
 55126  1  0
 56127  1  0
 56128  1  0
 57129  1  0
 57130  1  0
 58131  1  0
 58132  1  0
 59133  1  0
 59134  1  0
 60135  1  0
 60136  1  0
 61137  1  0
 61138  1  0
 62139  1  0
 62140  1  0
 63141  1  0
 63142  1  0
 64143  1  0
 64144  1  0
 64145  1  0
M  END

CDP-DG(16:0/16:0)
  Mrv1652303302019472D          

 65 66  0  0  1  0            999 V2000
   17.4451   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5226   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8306   -6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7371   -5.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0550   -5.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1058   -5.8608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8357   -7.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1017   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -4.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6976   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1119   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9903   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 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
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029851

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41+,42?,43-/m1/s1

> <INCHI_KEY>
ITYHVANGBZMQML-QDFYKRCGSA-N

> <FORMULA>
C44H81N3O15P2

> <MOLECULAR_WEIGHT>
954.086

> <EXACT_MASS>
953.514292916

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.96896463324109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
9.556749778666667

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
240.21050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006968
     RDKit          3D
CDP-DG(16:0/16:0)
145146  0  0  0  0  0  0  0  0999 V2000
   -2.7385   -4.5823    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129   -5.0286    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -3.8333    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -4.2452   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -3.0022   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -2.3474   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -1.1181   -2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.0981   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.1593   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.2034   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    2.5659   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    3.6068    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    3.9973    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    5.0050    2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    5.4408    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    4.3001    3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    3.5662    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    3.9338    4.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.8379    4.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.5247    4.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3707    0.3990    4.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    0.8256    3.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.2860    4.0846 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3308   -1.6407    4.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9004    0.2873    5.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6961   -0.4844    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511   -1.8112    1.7499 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2400   -2.2683    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837   -3.1159    2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153   -1.3890    0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206   -1.6625   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -1.2396   -1.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6001   -1.4517   -2.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.9680   -2.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9752   -0.8703   -4.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -0.0584   -5.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    0.0051   -6.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -0.7431   -6.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.6413   -8.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.5383   -5.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -1.5936   -4.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -2.3853   -3.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.3375   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    1.4419   -2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    0.2690   -1.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5257    0.8713   -1.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.1532    4.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    0.7298    3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.6714    2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    0.3386    4.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.2533    3.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.6338    3.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -1.2671    2.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -1.6252    3.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -2.2852    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -1.4170    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.1235    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -1.2916   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    0.0523   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    0.8298   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    2.1759   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    2.9691   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    4.3502   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    5.0856   -1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -4.8040    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -5.0483    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -3.4757    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -5.7438   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -5.5386    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -3.3905   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -3.0694    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -4.9911   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -4.6283    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.3401    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -3.3896   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -1.9878   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -3.0171   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.6729   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -1.4308   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.0789   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.5051   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    1.5461   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.8916   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.8891    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    3.1505   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.0201   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.6865    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    3.1211    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    4.4879    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    4.4486    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    3.1233    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    4.5279    3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    5.8633    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    5.9601    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    6.1455    3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    2.9779    4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    2.9019    5.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    1.4859    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.2715    5.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -0.4718    3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6701   -0.1259    6.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668   -3.9445    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -2.7053   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739   -1.0448   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.7343   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -1.6834   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    0.5175   -4.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    0.6561   -7.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    0.1832   -8.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -1.3962   -8.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.3836   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    1.9671   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    0.6104   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    1.2251   -2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.3856    5.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    1.2031    4.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.1797    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.4466    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.2444    4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -1.3521    4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.5340    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -2.2000    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.7189    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -2.3008    4.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   -2.4404    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -3.2583    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -0.4764    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.2281    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -2.2822    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -3.1111   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -1.1191   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -1.8109   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -0.0385   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.5948   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292    0.2621   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    0.9897   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367    2.7385   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3435    2.0731   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753    3.1082   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    2.4879    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485    4.2790   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3302    4.8911    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740    6.1564   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    4.7000   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639    4.8230   -2.4302 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  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 34 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 20 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 45 32  1  0
 41 35  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  0
  5 75  1  0
  6 76  1  0
  6 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  0
  8 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 12 89  1  0
 13 90  1  0
 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  0
 15 95  1  0
 19 96  1  0
 19 97  1  0
 20 98  1  6
 21 99  1  0
 21100  1  0
 25101  1  0
 29102  1  0
 31103  1  0
 31104  1  0
 32105  1  1
 34106  1  1
 36107  1  0
 37108  1  0
 39109  1  0
 39110  1  0
 43111  1  0
 44112  1  0
 45113  1  1
 46114  1  0
 50115  1  0
 50116  1  0
 51117  1  0
 51118  1  0
 52119  1  0
 52120  1  0
 53121  1  0
 53122  1  0
 54123  1  0
 54124  1  0
 55125  1  0
 55126  1  0
 56127  1  0
 56128  1  0
 57129  1  0
 57130  1  0
 58131  1  0
 58132  1  0
 59133  1  0
 59134  1  0
 60135  1  0
 60136  1  0
 61137  1  0
 61138  1  0
 62139  1  0
 62140  1  0
 63141  1  0
 63142  1  0
 64143  1  0
 64144  1  0
 64145  1  0
M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(16:0/16:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      32.564  -7.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.770  -8.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.976  -7.496   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.358  -8.532   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.181  -8.532   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.370 -10.604   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      32.332 -10.683   0.000  0.00  0.00           H+0
HETATM    8  P   UNK     0      36.357  -7.853   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      36.357  -9.962   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.832  -8.477   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.357  -5.947   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      40.830  -7.798   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      40.830  -9.907   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      43.305  -8.422   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      40.830  -5.892   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      46.963 -12.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.084 -12.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.776 -10.958   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      48.636  -9.722   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      44.997 -10.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      50.093 -14.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      46.952 -14.112   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      44.990  -9.400   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      53.036  -6.313   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      53.036  -7.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.702  -5.543   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      51.702  -8.623   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      50.368  -6.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.368  -7.853   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      51.702  -4.003   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      54.342  -8.403   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.847  -7.762   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.847  -6.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.514  -8.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.181  -7.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.848  -8.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.515  -7.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.182  -8.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.849  -7.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.516  -8.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.183  -7.762   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.850  -8.533   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.517  -7.762   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.184  -8.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.851  -7.762   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.518  -8.533   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.185  -7.762   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.852  -8.533   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.036 -11.374   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      28.036 -12.814   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      26.703 -10.603   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.370 -11.374   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.037 -10.603   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.704 -11.374   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.038 -10.603   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.705 -11.374   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.372 -10.603   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.039 -11.374   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.706 -10.603   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.373 -11.374   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.040 -10.603   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   32                                                       
CONECT    6    2   49                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12   23                                                       
CONECT   15   12                                                            
CONECT   16   17   22   20                                                  
CONECT   17   16   18   21                                                  
CONECT   18   19   17   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16   23                                                  
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   14   20                                                       
CONECT   24   25   26                                                       
CONECT   25   24   27   31                                                  
CONECT   26   24   28   30                                                  
CONECT   27   18   25   29                                                  
CONECT   28   26   29                                                       
CONECT   29   27   28                                                       
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32    5   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   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                                                            
CONECT   49    6   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

COMPND    HMDB0006968
HETATM    1  C1  UNL     1      -2.738  -4.582   0.744  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.313  -5.029   0.445  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.470  -3.833   0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.958  -4.245  -0.230  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.779  -3.002  -0.605  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.257  -2.347  -1.838  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.065  -1.118  -2.169  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.934  -0.098  -1.038  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.702   1.159  -1.370  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.589   2.203  -0.271  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.140   2.566  -0.091  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.049   3.607   1.018  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.400   3.997   1.245  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.449   5.005   2.359  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.875   5.441   2.645  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.724   4.300   3.030  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.219   3.566   2.106  1.00  0.00           O  
HETATM   18  O2  UNL     1      -3.048   3.934   4.310  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.861   2.838   4.641  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.336   1.525   4.211  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.371   0.399   4.483  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.586   0.826   3.914  1.00  0.00           O  
HETATM   23  P1  UNL     1      -6.816  -0.286   4.085  1.00  0.00           P  
HETATM   24  O4  UNL     1      -6.331  -1.641   4.516  1.00  0.00           O  
HETATM   25  O5  UNL     1      -7.900   0.287   5.245  1.00  0.00           O  
HETATM   26  O6  UNL     1      -7.696  -0.484   2.650  1.00  0.00           O  
HETATM   27  P2  UNL     1      -7.151  -1.811   1.750  1.00  0.00           P  
HETATM   28  O7  UNL     1      -8.240  -2.268   0.795  1.00  0.00           O  
HETATM   29  O8  UNL     1      -6.784  -3.116   2.760  1.00  0.00           O  
HETATM   30  O9  UNL     1      -5.815  -1.389   0.849  1.00  0.00           O  
HETATM   31  C20 UNL     1      -5.921  -1.662  -0.508  1.00  0.00           C  
HETATM   32  C21 UNL     1      -4.650  -1.240  -1.155  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.600  -1.452  -2.537  1.00  0.00           O  
HETATM   34  C22 UNL     1      -3.309  -0.968  -2.790  1.00  0.00           C  
HETATM   35  N1  UNL     1      -2.975  -0.870  -4.173  1.00  0.00           N  
HETATM   36  C23 UNL     1      -3.643  -0.058  -5.008  1.00  0.00           C  
HETATM   37  C24 UNL     1      -3.266   0.005  -6.327  1.00  0.00           C  
HETATM   38  C25 UNL     1      -2.209  -0.743  -6.847  1.00  0.00           C  
HETATM   39  N2  UNL     1      -1.852  -0.641  -8.209  1.00  0.00           N  
HETATM   40  N3  UNL     1      -1.576  -1.538  -5.971  1.00  0.00           N  
HETATM   41  C26 UNL     1      -1.954  -1.594  -4.680  1.00  0.00           C  
HETATM   42  O11 UNL     1      -1.279  -2.385  -3.940  1.00  0.00           O  
HETATM   43  C27 UNL     1      -3.191   0.337  -2.043  1.00  0.00           C  
HETATM   44  O12 UNL     1      -3.200   1.442  -2.847  1.00  0.00           O  
HETATM   45  C28 UNL     1      -4.411   0.269  -1.118  1.00  0.00           C  
HETATM   46  O13 UNL     1      -5.526   0.871  -1.641  1.00  0.00           O  
HETATM   47  O14 UNL     1      -2.086   1.153   4.747  1.00  0.00           O  
HETATM   48  C29 UNL     1      -1.023   0.730   3.981  1.00  0.00           C  
HETATM   49  O15 UNL     1      -1.206   0.671   2.726  1.00  0.00           O  
HETATM   50  C30 UNL     1       0.308   0.339   4.523  1.00  0.00           C  
HETATM   51  C31 UNL     1       1.182  -0.253   3.448  1.00  0.00           C  
HETATM   52  C32 UNL     1       2.537  -0.634   3.984  1.00  0.00           C  
HETATM   53  C33 UNL     1       3.403  -1.267   2.926  1.00  0.00           C  
HETATM   54  C34 UNL     1       4.767  -1.625   3.447  1.00  0.00           C  
HETATM   55  C35 UNL     1       5.627  -2.285   2.413  1.00  0.00           C  
HETATM   56  C36 UNL     1       5.830  -1.417   1.193  1.00  0.00           C  
HETATM   57  C37 UNL     1       6.713  -2.123   0.173  1.00  0.00           C  
HETATM   58  C38 UNL     1       6.905  -1.292  -1.060  1.00  0.00           C  
HETATM   59  C39 UNL     1       7.545   0.052  -0.772  1.00  0.00           C  
HETATM   60  C40 UNL     1       7.698   0.830  -2.036  1.00  0.00           C  
HETATM   61  C41 UNL     1       8.336   2.176  -1.811  1.00  0.00           C  
HETATM   62  C42 UNL     1       7.490   2.969  -0.861  1.00  0.00           C  
HETATM   63  C43 UNL     1       8.058   4.350  -0.598  1.00  0.00           C  
HETATM   64  C44 UNL     1       8.117   5.086  -1.926  1.00  0.00           C  
HETATM   65  H1  UNL     1      -3.031  -4.804   1.798  1.00  0.00           H  
HETATM   66  H2  UNL     1      -3.444  -5.048   0.045  1.00  0.00           H  
HETATM   67  H3  UNL     1      -2.785  -3.476   0.613  1.00  0.00           H  
HETATM   68  H4  UNL     1      -1.321  -5.744  -0.423  1.00  0.00           H  
HETATM   69  H5  UNL     1      -0.922  -5.539   1.332  1.00  0.00           H  
HETATM   70  H6  UNL     1      -0.951  -3.391  -0.862  1.00  0.00           H  
HETATM   71  H7  UNL     1      -0.516  -3.069   0.863  1.00  0.00           H  
HETATM   72  H8  UNL     1       1.017  -4.991  -1.025  1.00  0.00           H  
HETATM   73  H9  UNL     1       1.393  -4.628   0.714  1.00  0.00           H  
HETATM   74  H10 UNL     1       1.794  -2.340   0.272  1.00  0.00           H  
HETATM   75  H11 UNL     1       2.819  -3.390  -0.728  1.00  0.00           H  
HETATM   76  H12 UNL     1       0.205  -1.988  -1.705  1.00  0.00           H  
HETATM   77  H13 UNL     1       1.307  -3.017  -2.718  1.00  0.00           H  
HETATM   78  H14 UNL     1       1.828  -0.673  -3.150  1.00  0.00           H  
HETATM   79  H15 UNL     1       3.147  -1.431  -2.221  1.00  0.00           H  
HETATM   80  H16 UNL     1       0.856   0.079  -0.876  1.00  0.00           H  
HETATM   81  H17 UNL     1       2.375  -0.505  -0.088  1.00  0.00           H  
HETATM   82  H18 UNL     1       2.301   1.546  -2.327  1.00  0.00           H  
HETATM   83  H19 UNL     1       3.766   0.892  -1.484  1.00  0.00           H  
HETATM   84  H20 UNL     1       3.077   1.889   0.656  1.00  0.00           H  
HETATM   85  H21 UNL     1       3.107   3.150  -0.576  1.00  0.00           H  
HETATM   86  H22 UNL     1       0.755   3.020  -1.030  1.00  0.00           H  
HETATM   87  H23 UNL     1       0.507   1.686   0.157  1.00  0.00           H  
HETATM   88  H24 UNL     1       1.414   3.121   1.941  1.00  0.00           H  
HETATM   89  H25 UNL     1       1.642   4.488   0.761  1.00  0.00           H  
HETATM   90  H26 UNL     1      -0.760   4.449   0.283  1.00  0.00           H  
HETATM   91  H27 UNL     1      -1.040   3.123   1.419  1.00  0.00           H  
HETATM   92  H28 UNL     1      -0.030   4.528   3.269  1.00  0.00           H  
HETATM   93  H29 UNL     1       0.192   5.863   2.098  1.00  0.00           H  
HETATM   94  H30 UNL     1      -2.268   5.960   1.756  1.00  0.00           H  
HETATM   95  H31 UNL     1      -1.858   6.146   3.494  1.00  0.00           H  
HETATM   96  H32 UNL     1      -4.861   2.978   4.169  1.00  0.00           H  
HETATM   97  H33 UNL     1      -3.998   2.902   5.762  1.00  0.00           H  
HETATM   98  H34 UNL     1      -3.240   1.486   3.106  1.00  0.00           H  
HETATM   99  H35 UNL     1      -4.525   0.272   5.563  1.00  0.00           H  
HETATM  100  H36 UNL     1      -4.005  -0.472   3.937  1.00  0.00           H  
HETATM  101  H37 UNL     1      -7.670  -0.126   6.105  1.00  0.00           H  
HETATM  102  H38 UNL     1      -7.067  -3.945   2.340  1.00  0.00           H  
HETATM  103  H39 UNL     1      -6.147  -2.705  -0.739  1.00  0.00           H  
HETATM  104  H40 UNL     1      -6.774  -1.045  -0.902  1.00  0.00           H  
HETATM  105  H41 UNL     1      -3.797  -1.734  -0.639  1.00  0.00           H  
HETATM  106  H42 UNL     1      -2.610  -1.683  -2.280  1.00  0.00           H  
HETATM  107  H43 UNL     1      -4.461   0.518  -4.594  1.00  0.00           H  
HETATM  108  H44 UNL     1      -3.805   0.656  -7.001  1.00  0.00           H  
HETATM  109  H45 UNL     1      -1.336   0.183  -8.556  1.00  0.00           H  
HETATM  110  H46 UNL     1      -2.107  -1.396  -8.863  1.00  0.00           H  
HETATM  111  H47 UNL     1      -2.306   0.384  -1.385  1.00  0.00           H  
HETATM  112  H48 UNL     1      -2.383   1.967  -2.888  1.00  0.00           H  
HETATM  113  H49 UNL     1      -4.139   0.610  -0.095  1.00  0.00           H  
HETATM  114  H50 UNL     1      -5.462   1.225  -2.542  1.00  0.00           H  
HETATM  115  H51 UNL     1       0.188  -0.386   5.367  1.00  0.00           H  
HETATM  116  H52 UNL     1       0.842   1.203   4.954  1.00  0.00           H  
HETATM  117  H53 UNL     1       0.698  -1.180   3.067  1.00  0.00           H  
HETATM  118  H54 UNL     1       1.250   0.447   2.593  1.00  0.00           H  
HETATM  119  H55 UNL     1       3.098   0.244   4.384  1.00  0.00           H  
HETATM  120  H56 UNL     1       2.451  -1.352   4.822  1.00  0.00           H  
HETATM  121  H57 UNL     1       3.566  -0.534   2.102  1.00  0.00           H  
HETATM  122  H58 UNL     1       2.931  -2.200   2.542  1.00  0.00           H  
HETATM  123  H59 UNL     1       5.300  -0.719   3.831  1.00  0.00           H  
HETATM  124  H60 UNL     1       4.671  -2.301   4.319  1.00  0.00           H  
HETATM  125  H61 UNL     1       6.636  -2.440   2.891  1.00  0.00           H  
HETATM  126  H62 UNL     1       5.158  -3.258   2.174  1.00  0.00           H  
HETATM  127  H63 UNL     1       6.318  -0.476   1.515  1.00  0.00           H  
HETATM  128  H64 UNL     1       4.868  -1.228   0.682  1.00  0.00           H  
HETATM  129  H65 UNL     1       7.697  -2.282   0.657  1.00  0.00           H  
HETATM  130  H66 UNL     1       6.289  -3.111  -0.066  1.00  0.00           H  
HETATM  131  H67 UNL     1       5.963  -1.119  -1.607  1.00  0.00           H  
HETATM  132  H68 UNL     1       7.580  -1.811  -1.783  1.00  0.00           H  
HETATM  133  H69 UNL     1       8.522  -0.038  -0.271  1.00  0.00           H  
HETATM  134  H70 UNL     1       6.818   0.595  -0.128  1.00  0.00           H  
HETATM  135  H71 UNL     1       8.229   0.262  -2.842  1.00  0.00           H  
HETATM  136  H72 UNL     1       6.660   0.990  -2.454  1.00  0.00           H  
HETATM  137  H73 UNL     1       8.437   2.739  -2.773  1.00  0.00           H  
HETATM  138  H74 UNL     1       9.344   2.073  -1.374  1.00  0.00           H  
HETATM  139  H75 UNL     1       6.475   3.108  -1.278  1.00  0.00           H  
HETATM  140  H76 UNL     1       7.402   2.488   0.123  1.00  0.00           H  
HETATM  141  H77 UNL     1       9.049   4.279  -0.124  1.00  0.00           H  
HETATM  142  H78 UNL     1       7.330   4.891   0.039  1.00  0.00           H  
HETATM  143  H79 UNL     1       7.974   6.156  -1.739  1.00  0.00           H  
HETATM  144  H80 UNL     1       7.290   4.700  -2.547  1.00  0.00           H  
HETATM  145  H81 UNL     1       9.064   4.823  -2.430  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   96   97
CONECT   20   21   47   98
CONECT   21   22   99  100
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25  101
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  102
CONECT   30   31
CONECT   31   32  103  104
CONECT   32   33   45  105
CONECT   33   34
CONECT   34   35   43  106
CONECT   35   36   41
CONECT   36   37   37  107
CONECT   37   38  108
CONECT   38   39   40   40
CONECT   39  109  110
CONECT   40   41
CONECT   41   42   42
CONECT   43   44   45  111
CONECT   44  112
CONECT   45   46  113
CONECT   46  114
CONECT   47   48
CONECT   48   49   49   50
CONECT   50   51  115  116
CONECT   51   52  117  118
CONECT   52   53  119  120
CONECT   53   54  121  122
CONECT   54   55  123  124
CONECT   55   56  125  126
CONECT   56   57  127  128
CONECT   57   58  129  130
CONECT   58   59  131  132
CONECT   59   60  133  134
CONECT   60   61  135  136
CONECT   61   62  137  138
CONECT   62   63  139  140
CONECT   63   64  141  142
CONECT   64  143  144  145
END

HMDB0006968
     RDKit          3D
CDP-DG(16:0/16:0)
145146  0  0  0  0  0  0  0  0999 V2000
   -2.7385   -4.5823    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129   -5.0286    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -3.8333    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -4.2452   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -3.0022   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -2.3474   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -1.1181   -2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.0981   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.1593   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.2034   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    2.5659   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    3.6068    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    3.9973    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    5.0050    2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    5.4408    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    4.3001    3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    3.5662    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    3.9338    4.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.8379    4.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.5247    4.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3707    0.3990    4.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    0.8256    3.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.2860    4.0846 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3308   -1.6407    4.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9004    0.2873    5.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6961   -0.4844    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511   -1.8112    1.7499 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2400   -2.2683    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837   -3.1159    2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153   -1.3890    0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206   -1.6625   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -1.2396   -1.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6001   -1.4517   -2.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.9680   -2.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9752   -0.8703   -4.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -0.0584   -5.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    0.0051   -6.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -0.7431   -6.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.6413   -8.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.5383   -5.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -1.5936   -4.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -2.3853   -3.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.3375   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    1.4419   -2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    0.2690   -1.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5257    0.8713   -1.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.1532    4.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    0.7298    3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.6714    2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    0.3386    4.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.2533    3.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.6338    3.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -1.2671    2.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -1.6252    3.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -2.2852    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -1.4170    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.1235    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -1.2916   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    0.0523   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    0.8298   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    2.1759   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    2.9691   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    4.3502   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    5.0856   -1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -4.8040    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -5.0483    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -3.4757    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -5.7438   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -5.5386    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -3.3905   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -3.0694    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -4.9911   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -4.6283    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.3401    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -3.3896   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -1.9878   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -3.0171   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.6729   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -1.4308   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.0789   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.5051   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    1.5461   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.8916   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.8891    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    3.1505   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.0201   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.6865    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    3.1211    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    4.4879    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    4.4486    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    3.1233    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    4.5279    3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    5.8633    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    5.9601    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    6.1455    3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    2.9779    4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    2.9019    5.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    1.4859    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.2715    5.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -0.4718    3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6701   -0.1259    6.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668   -3.9445    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -2.7053   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739   -1.0448   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.7343   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -1.6834   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    0.5175   -4.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    0.6561   -7.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    0.1832   -8.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -1.3962   -8.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.3836   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    1.9671   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    0.6104   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    1.2251   -2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.3856    5.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    1.2031    4.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.1797    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.4466    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.2444    4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -1.3521    4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.5340    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -2.2000    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.7189    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -2.3008    4.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   -2.4404    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -3.2583    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -0.4764    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.2281    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -2.2822    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -3.1111   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -1.1191   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -1.8109   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -0.0385   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.5948   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292    0.2621   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    0.9897   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367    2.7385   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3435    2.0731   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753    3.1082   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    2.4879    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485    4.2790   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3302    4.8911    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740    6.1564   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    4.7000   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639    4.8230   -2.4302 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  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 34 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 20 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 45 32  1  0
 41 35  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  0
  5 75  1  0
  6 76  1  0
  6 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  0
  8 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 12 89  1  0
 13 90  1  0
 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  0
 15 95  1  0
 19 96  1  0
 19 97  1  0
 20 98  1  6
 21 99  1  0
 21100  1  0
 25101  1  0
 29102  1  0
 31103  1  0
 31104  1  0
 32105  1  1
 34106  1  1
 36107  1  0
 37108  1  0
 39109  1  0
 39110  1  0
 43111  1  0
 44112  1  0
 45113  1  1
 46114  1  0
 50115  1  0
 50116  1  0
 51117  1  0
 51118  1  0
 52119  1  0
 52120  1  0
 53121  1  0
 53122  1  0
 54123  1  0
 54124  1  0
 55125  1  0
 55126  1  0
 56127  1  0
 56128  1  0
 57129  1  0
 57130  1  0
 58131  1  0
 58132  1  0
 59133  1  0
 59134  1  0
 60135  1  0
 60136  1  0
 61137  1  0
 61138  1  0
 62139  1  0
 62140  1  0
 63141  1  0
 63142  1  0
 64143  1  0
 64144  1  0
 64145  1  0
M  END

Synonyms

Value	Source
1,2-Dihexadecanoyl-rac-glycero-3-CDP	HMDB
1,2-Dipalmitoyl-rac-glycero-3-cytidine-5'-diphosphate	HMDB
CDP-DG(32:0)	HMDB
CDP-Diacylglycerol(16:0/16:0)	HMDB
CDP-Diacylglycerol(32:0)	HMDB

Molecular Formula

C₄₄H₈₁N₃O₁₅P₂

Average Mass

954.086

Monoisotopic Mass

953.514292916

IUPAC Name

{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

Traditional Name

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41+,42?,43-/m1/s1

InChI Key

ITYHVANGBZMQML-QDFYKRCGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cdp-diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

CDP-glycerols

Direct Parent

CDP-diacylglycerols

Alternative Parents

Substituents

Cdp-diacylglycerol
Pyrimidine ribonucleoside diphosphate
Diacyl-glycerol-3-pyrophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Aminopyrimidine
Fatty acid ester
Pyrimidone
Monoalkyl phosphate
Imidolactam
Pyrimidine
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Dicarboxylic acid or derivatives
Hydropyrimidine
Organic phosphoric acid derivative
Monosaccharide
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Amino acid or derivatives
1,2-diol
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Amine
Carbonyl group
Primary amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

CDP-diacylglycerols (LMGP13010003 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	5.98	ALOGPS
logP	9.56	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.032	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	263.27 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	240.21 m³·mol⁻¹	ChemAxon
Polarizability	104.97 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0910001001-c3de6e15431b5ac5105e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1910001000-94fe74d873da591ba587	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-3920010100-8cfc73d1ce30a6c32997	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0980001205-1542b6ae52ff3efc590a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-5792301301-02cf7e042d4983495f65	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-5910000000-476fcc03a8d550c335c6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2100010059-d69dd9d87d36fe9fe53c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-5000000192-0d1381c2685c4916fe9d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006w-0039300000-1610b6659c074d77d1cd	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000001009-3a3e7d7fc874243c5cc1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0573-9050611301-a5605075e8ba8a1894b8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-6439605102-0e715a1320fb44e4b4a2	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

All Tissues

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192377	Phosphatidate cytidylyltransferase 2	Enzyme	O95674	Homo sapiens
MMDBp0192386	Phosphatidate cytidylyltransferase 1	Unknown	Q92903	Homo sapiens
MMDBp0192392	CDP-diacylglycerol--inositol 3-phosphatidyltransferase	Unknown	O14735	Homo sapiens
MMDBp0193915	CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase, mitochondrial	Unknown	Q32NB8	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018640	Glycerol 3-phosphate	Cytidine monophosphate	CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase	Synthesis	PathBank	31602464
MMDBr0020737	Cytidine triphosphate	CDP-DG(16:0/16:0)	Phosphatidate cytidylyltransferase	Transfer of a cytidylyl group	PathBank	31602464
MMDBr0020738	L-Serine	Cytidine monophosphate	CDP-diacylglycerol--serine O-phosphatidyltransferase	Transfer of CDP-diacylglycerol--serine O-phosphatidyl group	PathBank	31602464

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 All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0006968

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024162

KNApSAcK ID

Not Available

Chemspider ID

24765809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779567

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for CDP-DG(16:0/16:0) (MMDBc0029851)

MOL for #<Metabolite:0x00007f0b911d08a0>

3D MOL for #<Metabolite:0x00007f0b911d08a0>

3D SDF for #<Metabolite:0x00007f0b911d08a0>

3D-SDF for #<Metabolite:0x00007f0b911d08a0>

PDB for #<Metabolite:0x00007f0b911d08a0>

3D PDB for #<Metabolite:0x00007f0b911d08a0>

SMILES for #<Metabolite:0x00007f0b911d08a0>

INCHI for #<Metabolite:0x00007f0b911d08a0>

Structure for #<Metabolite:0x00007f0b911d08a0>

3D Structure for #<Metabolite:0x00007f0b911d08a0>