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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 07:16:56 UTC

Update Date

2022-11-30 19:26:29 UTC

HMDB ID

HMDB0116162

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(i-12:0/i-17:0)

Description

CDP-DG(i-12:0/i-17:0) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol (CDP-DG). CDP-diacylglycerol 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(i-12:0/i-17:0), in particular, consists of one chain of isododecanoic acid at the C-1 position and one chain of isoheptadecanoic acid at the C-2 position. 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(i-12:0/i-17:0)
  Mrv1652309161722312D          

 62 63  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
    6.7054   -4.9831    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
    4.3072   -6.5051    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
 42 44  1  0  0  0  0
 45  6  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  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
 60 62  1  0  0  0  0
M  END

HMDB0116162
     RDKit          3D
CDP-DG(i-12:0/i-17:0)
136137  0  0  0  0  0  0  0  0999 V2000
    2.7990    3.0405   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    1.6726   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    0.7345   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    1.7992   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.5049   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -0.1485   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -1.4206   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1317   -2.2441   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347   -2.7223    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -3.5731    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -2.9810   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -3.9501   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -5.1606   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -6.0818   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -6.6092    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -7.4671    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -6.5897   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -7.0852   -0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -5.2190   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -4.2694   -0.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1368   -3.3308   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -2.3814   -1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -2.6478   -2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -3.8700   -2.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -1.6152   -2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -0.7405   -3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -0.0391   -3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    0.8559   -4.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    1.9370   -5.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    2.8467   -6.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    3.5564   -5.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    4.4830   -7.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    5.1965   -6.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    4.1975   -6.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    6.0183   -5.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -3.3563    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -2.7335    1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -1.6923    2.3332 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6896   -2.3501    3.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -0.3782    2.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -1.1615    2.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -0.2576    3.7624 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2635    0.1461    3.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.2847    5.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    1.0428    3.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    1.1134    4.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    2.2986    4.6461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5784    3.5173    4.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    4.2032    5.7911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5477    4.3593    6.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    3.9947    5.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    4.1413    6.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    4.6635    7.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257    4.8071    8.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    5.0114    8.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    4.8629    7.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    5.1987    8.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    3.4267    6.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    4.1886    6.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2442    5.7134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0326    1.0387    6.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    3.6342   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.5228   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    2.9715   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    1.2539   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -0.2787   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    1.1089   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    0.6271   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    2.5654   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    2.1976   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -0.2313   -2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    0.6785   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -0.3157   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    0.5319   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432   -1.0320   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -1.9982   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -1.6244   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -3.0850   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -3.2319    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -1.8119    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -4.4713   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -4.0643    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -2.1865    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.4605   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -3.4480   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -4.2738    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -5.7237   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -4.8708   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -6.9620   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -5.6577   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -5.8178    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -7.2671    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -7.9425    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -8.2580   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -4.7395   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -2.8058   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -3.9443   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -0.9710   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471   -2.0818   -2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430   -1.3018   -4.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    0.0325   -3.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.5726   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -0.7848   -3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.2189   -5.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    1.3523   -4.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    2.5242   -4.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    1.5099   -5.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    3.5847   -6.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    2.2482   -7.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    2.7580   -5.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    4.0628   -4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    3.8806   -7.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    5.2379   -7.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    5.8394   -7.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    3.4781   -7.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    4.7340   -6.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    3.6654   -5.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    5.4489   -4.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    6.8551   -5.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    6.4161   -5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -2.5631    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -3.9062    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -0.7609    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -0.7877    5.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    0.1765    4.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    1.1809    5.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    2.1756    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    5.2433    5.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    3.5828    4.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    3.8515    6.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    4.2858    8.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267    5.4641    9.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    3.0303    7.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.0703    5.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    2.2979    5.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    1.2179    7.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 17 18  2  0
 17 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 20 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 49 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 47  1  0
 56 50  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  6 74  1  0
  7 75  1  0
  7 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  0
  9 80  1  0
 10 81  1  0
 10 82  1  0
 11 83  1  0
 11 84  1  0
 12 85  1  0
 12 86  1  0
 13 87  1  0
 13 88  1  0
 14 89  1  0
 14 90  1  0
 15 91  1  0
 15 92  1  0
 16 93  1  0
 16 94  1  0
 20 95  1  6
 21 96  1  0
 21 97  1  0
 25 98  1  0
 25 99  1  0
 26100  1  0
 26101  1  0
 27102  1  0
 27103  1  0
 28104  1  0
 28105  1  0
 29106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 31110  1  0
 31111  1  0
 32112  1  0
 32113  1  0
 33114  1  0
 34115  1  0
 34116  1  0
 34117  1  0
 35118  1  0
 35119  1  0
 35120  1  0
 36121  1  0
 36122  1  0
 40123  1  0
 44124  1  0
 46125  1  0
 46126  1  0
 47127  1  6
 49128  1  6
 51129  1  0
 52130  1  0
 54131  1  0
 54132  1  0
 58133  1  0
 59134  1  0
 60135  1  6
 61136  1  0
M  END

CDP-DG(i-12:0/i-17:0)
  Mrv1652309161722312D          

 62 63  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
    6.7054   -4.9831    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
    4.3072   -6.5051    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
 42 44  1  0  0  0  0
 45  6  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  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
 60 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0116162

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H75N3O15P2/c1-31(2)22-18-14-10-8-6-5-7-9-11-17-21-25-37(46)57-33(28-54-36(45)24-20-16-13-12-15-19-23-32(3)4)29-55-60(50,51)59-61(52,53)56-30-34-38(47)39(48)40(58-34)44-27-26-35(42)43-41(44)49/h26-27,31-34,38-40,47-48H,5-25,28-30H2,1-4H3,(H,50,51)(H,52,53)(H2,42,43,49)/t33-,34-,38+,39?,40-/m1/s1

> <INCHI_KEY>
DUCHHTZTSYWGSO-BGBHGZNASA-N

> <FORMULA>
C41H75N3O15P2

> <MOLECULAR_WEIGHT>
912.005

> <EXACT_MASS>
911.467342723

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
98.93554997356307

> <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}({hydroxy[(2R)-2-[(15-methylhexadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
7.907944646333334

> <ALOGPS_LOGS>
-4.76

> <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>
226.30270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(15-methylhexadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116162
     RDKit          3D
CDP-DG(i-12:0/i-17:0)
136137  0  0  0  0  0  0  0  0999 V2000
    2.7990    3.0405   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    1.6726   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    0.7345   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    1.7992   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.5049   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -0.1485   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -1.4206   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1317   -2.2441   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(i-12:0/i-17:0)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
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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      12.517  -9.302   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.036 -11.374   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      28.036 -12.814   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      26.703 -10.603   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.370 -11.374   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.037 -10.603   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.704 -11.374   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.038 -10.603   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.705 -11.374   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.372 -10.603   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.039 -11.374   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.706 -10.603   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.373 -11.374   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.040 -10.603   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.040 -12.143   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   45                                                       
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   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    6   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

COMPND    HMDB0116162
HETATM    1  C1  UNL     1       2.799   3.041  -0.844  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.374   1.673  -1.097  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.243   0.735  -1.439  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.390   1.799  -2.188  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.051   0.505  -2.558  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.785  -0.149  -1.396  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.374  -1.421  -1.934  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.132  -2.244  -0.976  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.535  -2.722   0.267  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.319  -3.573   0.273  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.052  -2.981  -0.199  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.883  -3.950  -0.150  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.124  -5.161  -1.031  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.919  -6.082  -0.984  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.606  -6.609   0.371  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.339  -7.467   0.269  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.810  -6.590  -0.163  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.882  -7.085  -0.566  1.00  0.00           O  
HETATM   19  O2  UNL     1      -0.689  -5.219  -0.113  1.00  0.00           O  
HETATM   20  C18 UNL     1      -1.633  -4.269  -0.462  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.137  -3.331  -1.556  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.131  -2.381  -1.862  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.371  -2.648  -2.407  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.618  -3.870  -2.662  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.375  -1.615  -2.689  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.040  -0.741  -3.888  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.733  -0.039  -3.648  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.366   0.856  -4.791  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.385   1.937  -5.034  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.984   2.847  -6.159  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.677   3.556  -5.900  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.366   4.483  -7.067  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.049   5.196  -6.792  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.076   4.197  -6.640  1.00  0.00           C  
HETATM   35  C31 UNL     1      -0.152   6.018  -5.518  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.982  -3.356   0.720  1.00  0.00           C  
HETATM   37  O5  UNL     1      -0.770  -2.733   1.060  1.00  0.00           O  
HETATM   38  P1  UNL     1      -1.011  -1.692   2.333  1.00  0.00           P  
HETATM   39  O6  UNL     1      -0.690  -2.350   3.668  1.00  0.00           O  
HETATM   40  O7  UNL     1       0.050  -0.378   2.180  1.00  0.00           O  
HETATM   41  O8  UNL     1      -2.623  -1.162   2.314  1.00  0.00           O  
HETATM   42  P2  UNL     1      -2.808  -0.258   3.762  1.00  0.00           P  
HETATM   43  O9  UNL     1      -4.263   0.146   3.820  1.00  0.00           O  
HETATM   44  O10 UNL     1      -2.365  -1.285   5.014  1.00  0.00           O  
HETATM   45  O11 UNL     1      -1.776   1.043   3.694  1.00  0.00           O  
HETATM   46  C33 UNL     1      -0.899   1.113   4.760  1.00  0.00           C  
HETATM   47  C34 UNL     1       0.036   2.299   4.646  1.00  0.00           C  
HETATM   48  O12 UNL     1      -0.578   3.517   4.634  1.00  0.00           O  
HETATM   49  C35 UNL     1      -0.311   4.203   5.791  1.00  0.00           C  
HETATM   50  N1  UNL     1      -1.548   4.359   6.536  1.00  0.00           N  
HETATM   51  C36 UNL     1      -2.700   3.995   5.967  1.00  0.00           C  
HETATM   52  C37 UNL     1      -3.868   4.141   6.675  1.00  0.00           C  
HETATM   53  C38 UNL     1      -3.807   4.663   7.959  1.00  0.00           C  
HETATM   54  N2  UNL     1      -5.026   4.807   8.676  1.00  0.00           N  
HETATM   55  N3  UNL     1      -2.614   5.011   8.475  1.00  0.00           N  
HETATM   56  C39 UNL     1      -1.486   4.863   7.773  1.00  0.00           C  
HETATM   57  O13 UNL     1      -0.350   5.199   8.274  1.00  0.00           O  
HETATM   58  C40 UNL     1       0.718   3.427   6.579  1.00  0.00           C  
HETATM   59  O14 UNL     1       1.870   4.189   6.741  1.00  0.00           O  
HETATM   60  C41 UNL     1       1.071   2.244   5.713  1.00  0.00           C  
HETATM   61  O15 UNL     1       1.033   1.039   6.452  1.00  0.00           O  
HETATM   62  H1  UNL     1       3.435   3.634  -0.183  1.00  0.00           H  
HETATM   63  H2  UNL     1       2.667   3.523  -1.837  1.00  0.00           H  
HETATM   64  H3  UNL     1       1.791   2.972  -0.387  1.00  0.00           H  
HETATM   65  H4  UNL     1       3.863   1.254  -0.183  1.00  0.00           H  
HETATM   66  H5  UNL     1       2.644  -0.279  -1.725  1.00  0.00           H  
HETATM   67  H6  UNL     1       1.695   1.109  -2.323  1.00  0.00           H  
HETATM   68  H7  UNL     1       1.535   0.627  -0.589  1.00  0.00           H  
HETATM   69  H8  UNL     1       5.121   2.565  -1.895  1.00  0.00           H  
HETATM   70  H9  UNL     1       3.877   2.198  -3.105  1.00  0.00           H  
HETATM   71  H10 UNL     1       4.298  -0.231  -2.908  1.00  0.00           H  
HETATM   72  H11 UNL     1       5.813   0.679  -3.341  1.00  0.00           H  
HETATM   73  H12 UNL     1       5.127  -0.316  -0.521  1.00  0.00           H  
HETATM   74  H13 UNL     1       6.595   0.532  -1.027  1.00  0.00           H  
HETATM   75  H14 UNL     1       7.143  -1.032  -2.737  1.00  0.00           H  
HETATM   76  H15 UNL     1       5.674  -1.998  -2.528  1.00  0.00           H  
HETATM   77  H16 UNL     1       8.060  -1.624  -0.703  1.00  0.00           H  
HETATM   78  H17 UNL     1       7.615  -3.085  -1.568  1.00  0.00           H  
HETATM   79  H18 UNL     1       7.373  -3.232   0.854  1.00  0.00           H  
HETATM   80  H19 UNL     1       6.317  -1.812   0.923  1.00  0.00           H  
HETATM   81  H20 UNL     1       5.567  -4.471  -0.388  1.00  0.00           H  
HETATM   82  H21 UNL     1       5.212  -4.064   1.286  1.00  0.00           H  
HETATM   83  H22 UNL     1       3.770  -2.186   0.566  1.00  0.00           H  
HETATM   84  H23 UNL     1       4.098  -2.460  -1.137  1.00  0.00           H  
HETATM   85  H24 UNL     1       1.964  -3.448  -0.497  1.00  0.00           H  
HETATM   86  H25 UNL     1       2.738  -4.274   0.882  1.00  0.00           H  
HETATM   87  H26 UNL     1       3.984  -5.724  -0.661  1.00  0.00           H  
HETATM   88  H27 UNL     1       3.274  -4.871  -2.088  1.00  0.00           H  
HETATM   89  H28 UNL     1       2.213  -6.962  -1.620  1.00  0.00           H  
HETATM   90  H29 UNL     1       1.045  -5.658  -1.461  1.00  0.00           H  
HETATM   91  H30 UNL     1       1.422  -5.818   1.113  1.00  0.00           H  
HETATM   92  H31 UNL     1       2.390  -7.267   0.791  1.00  0.00           H  
HETATM   93  H32 UNL     1       0.087  -7.943   1.217  1.00  0.00           H  
HETATM   94  H33 UNL     1       0.453  -8.258  -0.500  1.00  0.00           H  
HETATM   95  H34 UNL     1      -2.552  -4.740  -0.806  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.225  -2.806  -1.254  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.914  -3.944  -2.468  1.00  0.00           H  
HETATM   98  H37 UNL     1      -4.491  -0.971  -1.788  1.00  0.00           H  
HETATM   99  H38 UNL     1      -5.347  -2.082  -2.908  1.00  0.00           H  
HETATM  100  H39 UNL     1      -4.043  -1.302  -4.826  1.00  0.00           H  
HETATM  101  H40 UNL     1      -4.842   0.032  -3.953  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.749   0.573  -2.722  1.00  0.00           H  
HETATM  103  H42 UNL     1      -1.909  -0.785  -3.547  1.00  0.00           H  
HETATM  104  H43 UNL     1      -2.290   0.219  -5.701  1.00  0.00           H  
HETATM  105  H44 UNL     1      -1.391   1.352  -4.568  1.00  0.00           H  
HETATM  106  H45 UNL     1      -3.449   2.524  -4.079  1.00  0.00           H  
HETATM  107  H46 UNL     1      -4.401   1.510  -5.219  1.00  0.00           H  
HETATM  108  H47 UNL     1      -3.806   3.585  -6.359  1.00  0.00           H  
HETATM  109  H48 UNL     1      -2.903   2.248  -7.084  1.00  0.00           H  
HETATM  110  H49 UNL     1      -0.880   2.758  -5.876  1.00  0.00           H  
HETATM  111  H50 UNL     1      -1.650   4.063  -4.929  1.00  0.00           H  
HETATM  112  H51 UNL     1      -1.244   3.881  -7.974  1.00  0.00           H  
HETATM  113  H52 UNL     1      -2.164   5.238  -7.193  1.00  0.00           H  
HETATM  114  H53 UNL     1       0.196   5.839  -7.661  1.00  0.00           H  
HETATM  115  H54 UNL     1       1.054   3.478  -7.485  1.00  0.00           H  
HETATM  116  H55 UNL     1       2.050   4.734  -6.684  1.00  0.00           H  
HETATM  117  H56 UNL     1       0.952   3.665  -5.667  1.00  0.00           H  
HETATM  118  H57 UNL     1       0.114   5.449  -4.622  1.00  0.00           H  
HETATM  119  H58 UNL     1       0.559   6.855  -5.601  1.00  0.00           H  
HETATM  120  H59 UNL     1      -1.177   6.416  -5.355  1.00  0.00           H  
HETATM  121  H60 UNL     1      -2.651  -2.563   0.336  1.00  0.00           H  
HETATM  122  H61 UNL     1      -2.440  -3.906   1.540  1.00  0.00           H  
HETATM  123  H62 UNL     1       0.926  -0.761   1.849  1.00  0.00           H  
HETATM  124  H63 UNL     1      -1.878  -0.788   5.690  1.00  0.00           H  
HETATM  125  H64 UNL     1      -0.325   0.177   4.822  1.00  0.00           H  
HETATM  126  H65 UNL     1      -1.529   1.181   5.674  1.00  0.00           H  
HETATM  127  H66 UNL     1       0.581   2.176   3.660  1.00  0.00           H  
HETATM  128  H67 UNL     1       0.063   5.243   5.618  1.00  0.00           H  
HETATM  129  H68 UNL     1      -2.727   3.583   4.947  1.00  0.00           H  
HETATM  130  H69 UNL     1      -4.824   3.852   6.231  1.00  0.00           H  
HETATM  131  H70 UNL     1      -5.876   4.286   8.410  1.00  0.00           H  
HETATM  132  H71 UNL     1      -5.027   5.464   9.485  1.00  0.00           H  
HETATM  133  H72 UNL     1       0.305   3.030   7.529  1.00  0.00           H  
HETATM  134  H73 UNL     1       2.424   4.070   5.931  1.00  0.00           H  
HETATM  135  H74 UNL     1       2.112   2.298   5.320  1.00  0.00           H  
HETATM  136  H75 UNL     1       0.392   1.218   7.211  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    4   65
CONECT    3   66   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   81   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   36   95
CONECT   21   22   96   97
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   98   99
CONECT   26   27  100  101
CONECT   27   28  102  103
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34   35  114
CONECT   34  115  116  117
CONECT   35  118  119  120
CONECT   36   37  121  122
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  123
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  124
CONECT   45   46
CONECT   46   47  125  126
CONECT   47   48   60  127
CONECT   48   49
CONECT   49   50   58  128
CONECT   50   51   56
CONECT   51   52   52  129
CONECT   52   53  130
CONECT   53   54   55   55
CONECT   54  131  132
CONECT   55   56
CONECT   56   57   57
CONECT   58   59   60  133
CONECT   59  134
CONECT   60   61  135
CONECT   61  136
END

HMDB0116162
     RDKit          3D
CDP-DG(i-12:0/i-17:0)
136137  0  0  0  0  0  0  0  0999 V2000
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    3.3740    1.6726   -1.0968 C   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-Isododecanoyl-2-isoheptadecanoyl-sn-glycero-3-CDP	HMDB
1-Isododecanoyl-2-isoheptadecanoyl-sn-glycero-3-cytidine-5'-diphosphate	HMDB
CDP-DG(29:0)	HMDB
CDP-Diacylglycerol(I-12:0/I-17:0)	HMDB
CDP-Diacylglycerol(29:0)	HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(15-methylhexadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinate	HMDB
CDP-DG(i-12:0/i-17:0)	SMPDB

Chemical Formula

C₄₁H₇₅N₃O₁₅P₂

Average Molecular Weight

912.005

Monoisotopic Molecular Weight

911.467342723

IUPAC Name

{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(15-methylhexadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

Traditional Name

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(15-methylhexadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H75N3O15P2/c1-31(2)22-18-14-10-8-6-5-7-9-11-17-21-25-37(46)57-33(28-54-36(45)24-20-16-13-12-15-19-23-32(3)4)29-55-60(50,51)59-61(52,53)56-30-34-38(47)39(48)40(58-34)44-27-26-35(42)43-41(44)49/h26-27,31-34,38-40,47-48H,5-25,28-30H2,1-4H3,(H,50,51)(H,52,53)(H2,42,43,49)/t33-,34-,38+,39?,40-/m1/s1

InChI Key

DUCHHTZTSYWGSO-BGBHGZNASA-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
Fatty acid ester
Monoalkyl phosphate
Hydroxypyrimidine
Dicarboxylic acid or derivatives
Fatty acyl
Alkyl phosphate
Hydropyrimidine
Pyrimidine
Phosphoric acid ester
Monosaccharide
Organic phosphoric acid derivative
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organopnictogen compound
Organic oxide
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.95	ALOGPS
logP	7.91	ChemAxon
logS	-4.8	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	37	ChemAxon
Refractivity	226.3 m³·mol⁻¹	ChemAxon
Polarizability	98.94 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	266.38	30932474
DeepCCS	[M-H]-	264.555	30932474
DeepCCS	[M-2H]-	298.178	30932474
DeepCCS	[M+Na]+	271.986	30932474
AllCCS	[M+H]+	291.4	32859911
AllCCS	[M+H-H2O]+	291.7	32859911
AllCCS	[M+NH4]+	291.0	32859911
AllCCS	[M+Na]+	290.9	32859911
AllCCS	[M-H]-	286.7	32859911
AllCCS	[M+Na-2H]-	293.3	32859911
AllCCS	[M+HCOO]-	300.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CDP-DG(i-12:0/i-17:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 10V, Positive-QTOF	splash10-03di-0910001010-1fe0da644d331fdb4179	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 20V, Positive-QTOF	splash10-03di-1910000000-63b3418baba505cdcaf7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 40V, Positive-QTOF	splash10-03di-3920000000-37b5ac3ea2d3f66ad716	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 10V, Negative-QTOF	splash10-0cea-0920001011-119a300316fc32cbe9c8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 20V, Negative-QTOF	splash10-03yj-3901101000-71b118cbc484e6fcb6af	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 40V, Negative-QTOF	splash10-0bvi-4900000000-61f2961a6927fd6ccd62	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 10V, Positive-QTOF	splash10-03di-2100010249-a457d17c45dbd18734dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 20V, Positive-QTOF	splash10-074i-2000010390-3e4e9ca91119f54036f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 40V, Positive-QTOF	splash10-0a4i-0129800100-47950f63e29a8a3b748c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 10V, Negative-QTOF	splash10-03di-0000000019-fd0e2b6664385a534c2e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 20V, Negative-QTOF	splash10-004m-9231505011-2dffd8c509d959a12c73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-17:0) 40V, Negative-QTOF	splash10-0kx0-5539402120-8769e7212acdb2f257c2	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/i-12:0/i-17:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-13:0/i-12:0/i-17:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-15:0/i-12:0/i-17:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-17:0/i-12:0/i-17:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-21:0/i-12:0/i-17:0)		Not Available