Human Metabolome Database: Showing metabocard for CDP-DG(16:0/16:0) (HMDB0006968)

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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

enzymes (4) Show 4 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-12 01:12:18 UTC

Update Date

2022-11-30 19:02:48 UTC

HMDB ID

HMDB0006968

Secondary Accession Numbers

HMDB06968

Metabolite Identification

Common Name

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

Description

CDP-DG(16:0/16:0) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol. CDP-diacylglycerol (CDP-DG) is an important branchpoint intermediate in eukaryotic phospholipid biosynthesis and could be a key regulatory molecule in phospholipid metabolism. It is a glycerophospholipid in which a cytidine diphosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. CDP-DG(16:0/16:0), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of palmitic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats. CDP-diacylglycerols are intermediates in the synthesis of phosphatidylglycerols (PG, PC, PS, PI), which is catalyzed by CDP-diacyl synthase, synthase, phosphatidylglycerolphosphate (PGP) synthase, phosphatidylinositol (PI) synthase, and phosphatidylserine (PS) synthase. Cytidine diphosphate diacylglycerols are rarely noticed in analyses of lipid compositions of tissues, as they are present is such small amounts, perhaps only 0.05% or so of the total phospholipids.

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>
HMDB0006968

> <DATABASE_NAME>
hmdb

> <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
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    2.3013    1.5461   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -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
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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
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M  END

View in JSmol View Stereo Labels

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

Chemical Formula

C₄₄H₈₁N₃O₁₅P₂

Average Molecular Weight

954.086

Monoisotopic Molecular Weight

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