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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 07:11:07 UTC

Update Date

2022-11-30 19:26:29 UTC

HMDB ID

HMDB0116137

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(a-25:0/a-21:0)

Description

CDP-DG(a-25:0/a-21:0) 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(a-25:0/a-21:0), in particular, consists of one chain of anteisopentacosanoic acid at the C-1 position and one chain of anteisoheneicosanoic 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(a-25:0/a-21:0)
  Mrv1652309161722292D          

 79 80  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
    2.4206   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -4.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -4.5700    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
    3.5931   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -5.6812    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
 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
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58  6  1  0  0  0  0
 58 59  2  0  0  0  0
 58 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
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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
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 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
M  END

HMDB0116137
     RDKit          3D
CDP-DG(a-25:0/a-21:0)
187188  0  0  0  0  0  0  0  0999 V2000
    0.9540    1.7011   -3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    1.9631   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    3.3837   -2.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    3.8685   -3.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    4.3587   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    5.7173   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    5.8872   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    5.9528    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    4.9511    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    3.5483    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    2.7966    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    1.3887    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.4824    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.9025    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -1.9956    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -3.3564    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -4.5197    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -4.4286   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -5.6152   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -6.8607   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -6.5735   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -7.7674   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -7.6286   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -6.6637   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -5.2607   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -4.5114    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -4.6317   -1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -3.3401   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -2.1855   -1.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1649   -0.9698   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.3780   -3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    0.0532   -4.5437 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6244    1.1920   -3.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.0769   -6.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    0.3225   -4.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -0.7454   -6.0670 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7650   -0.3954   -7.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -2.3591   -5.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -0.4183   -6.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.4680   -7.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -1.1183   -7.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3930   -0.9632   -6.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -0.6098   -6.6802 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6363   -0.4854   -5.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -0.5381   -4.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -0.4006   -3.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -0.2269   -3.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -0.0812   -2.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -0.1748   -5.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.3164   -5.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -0.2561   -7.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.6904   -7.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.0842   -8.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -2.2080   -8.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2451   -3.4108   -7.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -1.8344    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -1.7097    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748   -1.9570    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.2698    2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -2.2024    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.8080    4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -2.7824    4.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -2.5010    5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -3.5847    5.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -3.6254    6.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -2.4173    7.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -2.1884    5.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -1.0980    5.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.2386    6.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.8251    5.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    2.1717    6.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    2.8392    5.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    2.0689    5.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
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 78187  1  0
M  END

CDP-DG(a-25:0/a-21:0)
  Mrv1652309161722292D          

 79 80  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
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   10.9903   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5783   -4.5700    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
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   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
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    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5931   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -5.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0116137

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C58H109N3O15P2/c1-5-48(3)39-35-31-27-23-19-15-11-9-7-8-10-12-17-21-25-29-33-37-41-53(62)71-45-50(74-54(63)42-38-34-30-26-22-18-14-13-16-20-24-28-32-36-40-49(4)6-2)46-72-77(67,68)76-78(69,70)73-47-51-55(64)56(65)57(75-51)61-44-43-52(59)60-58(61)66/h43-44,48-51,55-57,64-65H,5-42,45-47H2,1-4H3,(H,67,68)(H,69,70)(H2,59,60,66)/t48?,49?,50-,51-,55+,56?,57-/m1/s1

> <INCHI_KEY>
VJMUSPLEUCOZIC-FDKVYULZSA-N

> <FORMULA>
C58H109N3O15P2

> <MOLECULAR_WEIGHT>
1150.464

> <EXACT_MASS>
1149.733393818

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
187

> <JCHEM_AVERAGE_POLARIZABILITY>
133.94473718492355

> <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-[(18-methylicosanoyl)oxy]-3-[(22-methyltetracosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
8.22

> <JCHEM_LOGP>
15.465611951333337

> <ALOGPS_LOGS>
-6.49

> <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>
304.5197

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(18-methylicosanoyl)oxy]-3-[(22-methyltetracosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116137
     RDKit          3D
CDP-DG(a-25:0/a-21:0)
187188  0  0  0  0  0  0  0  0999 V2000
    0.9540    1.7011   -3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    1.9631   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    3.3837   -2.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    3.8685   -3.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    4.3587   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    5.7173   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    5.8872   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    5.9528    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    4.9511    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    3.5483    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    2.7966    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    1.3887    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.4824    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.9025    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -1.9956    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -3.3564    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -4.5197    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -4.4286   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -5.6152   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -6.8607   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -6.5735   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -7.7674   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -7.6286   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -6.6637   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -5.2607   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -4.5114    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -4.6317   -1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -3.3401   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -2.1855   -1.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1649   -0.9698   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.3780   -3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    0.0532   -4.5437 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6244    1.1920   -3.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.0769   -6.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    0.3225   -4.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -0.7454   -6.0670 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7650   -0.3954   -7.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -2.3591   -5.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -0.4183   -6.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.4680   -7.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -1.1183   -7.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3930   -0.9632   -6.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -0.6098   -6.6802 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6363   -0.4854   -5.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -0.5381   -4.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -0.4006   -3.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -0.2269   -3.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -0.0812   -2.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -0.1748   -5.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.3164   -5.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -0.2561   -7.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.6904   -7.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.0842   -8.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -2.2080   -8.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2451   -3.4108   -7.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -1.8344    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -1.7097    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748   -1.9570    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.2698    2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -2.2024    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.8080    4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -2.7824    4.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -2.5010    5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -3.5847    5.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -3.6254    6.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -2.4173    7.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -2.1884    5.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -1.0980    5.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.2386    6.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.8251    5.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    2.1717    6.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    2.8392    5.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    2.0689    5.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    2.5278    5.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    3.8340    5.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    4.9946    5.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    3.9283    5.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    5.2681    5.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.1220   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    2.5980   -4.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    1.0353   -4.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.3808   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.5336   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    3.4966   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    4.5768   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.4110   -4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    2.9833   -4.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    4.1049   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    4.4074   -3.3180 H   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(a-25:0/a-21:0)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
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HETATM   55  C   UNK     0      -3.480  -7.762   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.480  -9.302   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.813  -8.531   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.036 -11.374   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      28.036 -12.814   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      26.703 -10.603   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.370 -11.374   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.037 -10.603   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.704 -11.374   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.038 -10.603   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.705 -11.374   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.372 -10.603   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.039 -11.374   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.706 -10.603   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.373 -11.374   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.040 -10.603   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       6.707 -11.374   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.374 -10.603   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.041 -11.374   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       4.041  -9.834   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       2.708 -10.605   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   58                                                       
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   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   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58    6   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  160    0
END

COMPND    HMDB0116137
HETATM    1  C1  UNL     1       0.954   1.701  -3.796  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.795   1.963  -2.590  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.204   3.384  -2.378  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.047   3.868  -3.567  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.034   4.359  -2.311  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.626   5.717  -2.076  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.295   5.887  -0.767  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.487   5.953   0.456  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.543   4.951   0.899  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.969   3.548   1.192  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.289   2.797   1.612  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.136   1.389   1.952  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.424   0.482   0.852  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.348  -0.903   1.418  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.847  -1.996   0.525  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.578  -3.356   1.179  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.028  -4.520   0.356  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.424  -4.429  -1.044  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.680  -5.615  -1.898  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.049  -6.861  -1.403  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.554  -6.574  -1.399  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.348  -7.767  -1.008  1.00  0.00           C  
HETATM   23  C23 UNL     1      -3.822  -7.629  -1.015  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.475  -6.664  -0.109  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.077  -5.261  -0.338  1.00  0.00           C  
HETATM   26  O1  UNL     1      -3.758  -4.511   0.653  1.00  0.00           O  
HETATM   27  O2  UNL     1      -4.014  -4.632  -1.555  1.00  0.00           O  
HETATM   28  C26 UNL     1      -3.696  -3.340  -1.886  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.413  -2.186  -1.316  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.165  -0.970  -2.240  1.00  0.00           C  
HETATM   31  O3  UNL     1      -4.298  -1.378  -3.598  1.00  0.00           O  
HETATM   32  P1  UNL     1      -4.130   0.053  -4.544  1.00  0.00           P  
HETATM   33  O4  UNL     1      -4.624   1.192  -3.690  1.00  0.00           O  
HETATM   34  O5  UNL     1      -4.939  -0.077  -6.011  1.00  0.00           O  
HETATM   35  O6  UNL     1      -2.486   0.323  -4.862  1.00  0.00           O  
HETATM   36  P2  UNL     1      -1.944  -0.745  -6.067  1.00  0.00           P  
HETATM   37  O7  UNL     1      -2.765  -0.395  -7.309  1.00  0.00           O  
HETATM   38  O8  UNL     1      -2.194  -2.359  -5.655  1.00  0.00           O  
HETATM   39  O9  UNL     1      -0.322  -0.418  -6.363  1.00  0.00           O  
HETATM   40  C29 UNL     1       0.259  -1.468  -7.113  1.00  0.00           C  
HETATM   41  C30 UNL     1       1.679  -1.118  -7.364  1.00  0.00           C  
HETATM   42  O10 UNL     1       2.393  -0.963  -6.159  1.00  0.00           O  
HETATM   43  C31 UNL     1       3.642  -0.610  -6.680  1.00  0.00           C  
HETATM   44  N1  UNL     1       4.636  -0.485  -5.660  1.00  0.00           N  
HETATM   45  C32 UNL     1       4.232  -0.538  -4.348  1.00  0.00           C  
HETATM   46  C33 UNL     1       5.237  -0.401  -3.373  1.00  0.00           C  
HETATM   47  C34 UNL     1       6.514  -0.227  -3.675  1.00  0.00           C  
HETATM   48  N2  UNL     1       7.546  -0.081  -2.697  1.00  0.00           N  
HETATM   49  N3  UNL     1       6.927  -0.175  -5.011  1.00  0.00           N  
HETATM   50  C35 UNL     1       5.885  -0.316  -5.916  1.00  0.00           C  
HETATM   51  O11 UNL     1       6.353  -0.256  -7.126  1.00  0.00           O  
HETATM   52  C36 UNL     1       3.916  -1.690  -7.690  1.00  0.00           C  
HETATM   53  O12 UNL     1       4.446  -1.084  -8.845  1.00  0.00           O  
HETATM   54  C37 UNL     1       2.507  -2.208  -8.007  1.00  0.00           C  
HETATM   55  O13 UNL     1       2.245  -3.411  -7.404  1.00  0.00           O  
HETATM   56  O14 UNL     1      -4.216  -1.834   0.002  1.00  0.00           O  
HETATM   57  C38 UNL     1      -5.075  -1.710   1.058  1.00  0.00           C  
HETATM   58  O15 UNL     1      -6.275  -1.957   0.880  1.00  0.00           O  
HETATM   59  C39 UNL     1      -4.529  -1.270   2.413  1.00  0.00           C  
HETATM   60  C40 UNL     1      -3.449  -2.202   2.839  1.00  0.00           C  
HETATM   61  C41 UNL     1      -2.777  -1.808   4.148  1.00  0.00           C  
HETATM   62  C42 UNL     1      -1.686  -2.782   4.454  1.00  0.00           C  
HETATM   63  C43 UNL     1      -0.919  -2.501   5.723  1.00  0.00           C  
HETATM   64  C44 UNL     1       0.113  -3.585   5.784  1.00  0.00           C  
HETATM   65  C45 UNL     1       1.064  -3.625   6.893  1.00  0.00           C  
HETATM   66  C46 UNL     1       1.958  -2.417   7.065  1.00  0.00           C  
HETATM   67  C47 UNL     1       2.669  -2.188   5.784  1.00  0.00           C  
HETATM   68  C48 UNL     1       3.683  -1.098   5.755  1.00  0.00           C  
HETATM   69  C49 UNL     1       3.296   0.239   6.212  1.00  0.00           C  
HETATM   70  C50 UNL     1       2.069   0.825   5.490  1.00  0.00           C  
HETATM   71  C51 UNL     1       1.869   2.172   6.137  1.00  0.00           C  
HETATM   72  C52 UNL     1       0.621   2.839   5.576  1.00  0.00           C  
HETATM   73  C53 UNL     1      -0.600   2.069   5.913  1.00  0.00           C  
HETATM   74  C54 UNL     1      -1.920   2.528   5.459  1.00  0.00           C  
HETATM   75  C55 UNL     1      -2.465   3.834   5.896  1.00  0.00           C  
HETATM   76  C56 UNL     1      -1.637   4.995   5.453  1.00  0.00           C  
HETATM   77  C57 UNL     1      -3.922   3.928   5.432  1.00  0.00           C  
HETATM   78  C58 UNL     1      -4.481   5.268   5.887  1.00  0.00           C  
HETATM   79  H1  UNL     1       0.045   1.122  -3.454  1.00  0.00           H  
HETATM   80  H2  UNL     1       0.620   2.598  -4.324  1.00  0.00           H  
HETATM   81  H3  UNL     1       1.436   1.035  -4.561  1.00  0.00           H  
HETATM   82  H4  UNL     1       2.762   1.381  -2.770  1.00  0.00           H  
HETATM   83  H5  UNL     1       1.402   1.534  -1.659  1.00  0.00           H  
HETATM   84  H6  UNL     1       2.814   3.497  -1.486  1.00  0.00           H  
HETATM   85  H7  UNL     1       3.835   4.577  -3.207  1.00  0.00           H  
HETATM   86  H8  UNL     1       2.417   4.411  -4.291  1.00  0.00           H  
HETATM   87  H9  UNL     1       3.496   2.983  -4.057  1.00  0.00           H  
HETATM   88  H10 UNL     1       0.329   4.105  -1.531  1.00  0.00           H  
HETATM   89  H11 UNL     1       0.524   4.407  -3.318  1.00  0.00           H  
HETATM   90  H12 UNL     1       0.837   6.518  -2.241  1.00  0.00           H  
HETATM   91  H13 UNL     1       2.347   5.910  -2.925  1.00  0.00           H  
HETATM   92  H14 UNL     1       2.844   6.898  -0.820  1.00  0.00           H  
HETATM   93  H15 UNL     1       3.153   5.185  -0.605  1.00  0.00           H  
HETATM   94  H16 UNL     1       2.258   6.114   1.308  1.00  0.00           H  
HETATM   95  H17 UNL     1       1.013   7.003   0.451  1.00  0.00           H  
HETATM   96  H18 UNL     1      -0.461   4.916   0.385  1.00  0.00           H  
HETATM   97  H19 UNL     1       0.169   5.356   1.950  1.00  0.00           H  
HETATM   98  H20 UNL     1       1.623   3.572   2.091  1.00  0.00           H  
HETATM   99  H21 UNL     1       1.461   3.017   0.384  1.00  0.00           H  
HETATM  100  H22 UNL     1      -0.771   3.418   2.403  1.00  0.00           H  
HETATM  101  H23 UNL     1      -0.974   2.871   0.708  1.00  0.00           H  
HETATM  102  H24 UNL     1      -1.115   0.984   2.310  1.00  0.00           H  
HETATM  103  H25 UNL     1       0.529   1.285   2.863  1.00  0.00           H  
HETATM  104  H26 UNL     1       1.449   0.810   0.640  1.00  0.00           H  
HETATM  105  H27 UNL     1      -0.257   0.540  -0.000  1.00  0.00           H  
HETATM  106  H28 UNL     1       0.972  -0.907   2.348  1.00  0.00           H  
HETATM  107  H29 UNL     1      -0.724  -1.122   1.656  1.00  0.00           H  
HETATM  108  H30 UNL     1       0.267  -1.980  -0.436  1.00  0.00           H  
HETATM  109  H31 UNL     1       1.914  -1.886   0.270  1.00  0.00           H  
HETATM  110  H32 UNL     1       1.033  -3.321   2.180  1.00  0.00           H  
HETATM  111  H33 UNL     1      -0.535  -3.459   1.338  1.00  0.00           H  
HETATM  112  H34 UNL     1       0.674  -5.451   0.839  1.00  0.00           H  
HETATM  113  H35 UNL     1       2.142  -4.599   0.312  1.00  0.00           H  
HETATM  114  H36 UNL     1       0.913  -3.545  -1.545  1.00  0.00           H  
HETATM  115  H37 UNL     1      -0.635  -4.154  -0.947  1.00  0.00           H  
HETATM  116  H38 UNL     1       0.559  -5.493  -2.965  1.00  0.00           H  
HETATM  117  H39 UNL     1       1.781  -5.880  -1.748  1.00  0.00           H  
HETATM  118  H40 UNL     1       0.106  -7.646  -2.161  1.00  0.00           H  
HETATM  119  H41 UNL     1       0.350  -7.178  -0.443  1.00  0.00           H  
HETATM  120  H42 UNL     1      -1.811  -6.151  -2.379  1.00  0.00           H  
HETATM  121  H43 UNL     1      -1.761  -5.780  -0.630  1.00  0.00           H  
HETATM  122  H44 UNL     1      -2.099  -8.606  -1.734  1.00  0.00           H  
HETATM  123  H45 UNL     1      -1.982  -8.195  -0.022  1.00  0.00           H  
HETATM  124  H46 UNL     1      -4.240  -8.684  -0.842  1.00  0.00           H  
HETATM  125  H47 UNL     1      -4.127  -7.464  -2.098  1.00  0.00           H  
HETATM  126  H48 UNL     1      -4.291  -6.900   0.965  1.00  0.00           H  
HETATM  127  H49 UNL     1      -5.593  -6.748  -0.320  1.00  0.00           H  
HETATM  128  H50 UNL     1      -2.588  -3.115  -1.757  1.00  0.00           H  
HETATM  129  H51 UNL     1      -3.865  -3.267  -3.018  1.00  0.00           H  
HETATM  130  H52 UNL     1      -5.550  -2.394  -1.479  1.00  0.00           H  
HETATM  131  H53 UNL     1      -3.116  -0.666  -2.082  1.00  0.00           H  
HETATM  132  H54 UNL     1      -4.870  -0.154  -2.009  1.00  0.00           H  
HETATM  133  H55 UNL     1      -5.911   0.140  -5.921  1.00  0.00           H  
HETATM  134  H56 UNL     1      -2.262  -2.926  -6.462  1.00  0.00           H  
HETATM  135  H57 UNL     1      -0.266  -1.616  -8.077  1.00  0.00           H  
HETATM  136  H58 UNL     1       0.206  -2.372  -6.452  1.00  0.00           H  
HETATM  137  H59 UNL     1       1.767  -0.143  -7.890  1.00  0.00           H  
HETATM  138  H60 UNL     1       3.446   0.356  -7.225  1.00  0.00           H  
HETATM  139  H61 UNL     1       3.227  -0.659  -4.044  1.00  0.00           H  
HETATM  140  H62 UNL     1       4.879  -0.447  -2.314  1.00  0.00           H  
HETATM  141  H63 UNL     1       7.761   0.804  -2.248  1.00  0.00           H  
HETATM  142  H64 UNL     1       8.093  -0.935  -2.458  1.00  0.00           H  
HETATM  143  H65 UNL     1       4.558  -2.492  -7.349  1.00  0.00           H  
HETATM  144  H66 UNL     1       5.182  -1.657  -9.162  1.00  0.00           H  
HETATM  145  H67 UNL     1       2.338  -2.273  -9.088  1.00  0.00           H  
HETATM  146  H68 UNL     1       2.957  -3.550  -6.708  1.00  0.00           H  
HETATM  147  H69 UNL     1      -5.384  -1.375   3.128  1.00  0.00           H  
HETATM  148  H70 UNL     1      -4.270  -0.217   2.391  1.00  0.00           H  
HETATM  149  H71 UNL     1      -2.729  -2.386   2.024  1.00  0.00           H  
HETATM  150  H72 UNL     1      -3.976  -3.203   3.000  1.00  0.00           H  
HETATM  151  H73 UNL     1      -2.320  -0.816   4.036  1.00  0.00           H  
HETATM  152  H74 UNL     1      -3.535  -1.857   4.952  1.00  0.00           H  
HETATM  153  H75 UNL     1      -0.953  -2.854   3.596  1.00  0.00           H  
HETATM  154  H76 UNL     1      -2.138  -3.821   4.480  1.00  0.00           H  
HETATM  155  H77 UNL     1      -1.613  -2.454   6.558  1.00  0.00           H  
HETATM  156  H78 UNL     1      -0.438  -1.489   5.531  1.00  0.00           H  
HETATM  157  H79 UNL     1      -0.479  -4.555   5.819  1.00  0.00           H  
HETATM  158  H80 UNL     1       0.584  -3.628   4.774  1.00  0.00           H  
HETATM  159  H81 UNL     1       1.710  -4.547   6.747  1.00  0.00           H  
HETATM  160  H82 UNL     1       0.535  -3.858   7.873  1.00  0.00           H  
HETATM  161  H83 UNL     1       1.387  -1.541   7.417  1.00  0.00           H  
HETATM  162  H84 UNL     1       2.745  -2.712   7.821  1.00  0.00           H  
HETATM  163  H85 UNL     1       3.198  -3.164   5.550  1.00  0.00           H  
HETATM  164  H86 UNL     1       1.920  -2.111   4.962  1.00  0.00           H  
HETATM  165  H87 UNL     1       4.645  -1.459   6.202  1.00  0.00           H  
HETATM  166  H88 UNL     1       3.966  -0.989   4.650  1.00  0.00           H  
HETATM  167  H89 UNL     1       3.204   0.375   7.303  1.00  0.00           H  
HETATM  168  H90 UNL     1       4.124   0.947   5.892  1.00  0.00           H  
HETATM  169  H91 UNL     1       2.302   0.947   4.420  1.00  0.00           H  
HETATM  170  H92 UNL     1       1.255   0.152   5.724  1.00  0.00           H  
HETATM  171  H93 UNL     1       1.729   1.960   7.231  1.00  0.00           H  
HETATM  172  H94 UNL     1       2.762   2.824   6.038  1.00  0.00           H  
HETATM  173  H95 UNL     1       0.620   3.843   6.090  1.00  0.00           H  
HETATM  174  H96 UNL     1       0.666   2.996   4.485  1.00  0.00           H  
HETATM  175  H97 UNL     1      -0.450   1.004   5.542  1.00  0.00           H  
HETATM  176  H98 UNL     1      -0.604   1.906   7.048  1.00  0.00           H  
HETATM  177  H99 UNL     1      -2.714   1.746   5.726  1.00  0.00           H  
HETATM  178  HA0 UNL     1      -1.923   2.536   4.314  1.00  0.00           H  
HETATM  179  HA1 UNL     1      -2.501   3.907   7.033  1.00  0.00           H  
HETATM  180  HA2 UNL     1      -0.942   5.334   6.227  1.00  0.00           H  
HETATM  181  HA3 UNL     1      -2.287   5.869   5.152  1.00  0.00           H  
HETATM  182  HA4 UNL     1      -1.091   4.716   4.553  1.00  0.00           H  
HETATM  183  HA5 UNL     1      -4.552   3.131   5.856  1.00  0.00           H  
HETATM  184  HA6 UNL     1      -3.959   3.913   4.333  1.00  0.00           H  
HETATM  185  HA7 UNL     1      -4.326   6.010   5.095  1.00  0.00           H  
HETATM  186  HA8 UNL     1      -4.098   5.555   6.878  1.00  0.00           H  
HETATM  187  HA9 UNL     1      -5.591   5.137   5.985  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3   82   83
CONECT    3    4    5   84
CONECT    4   85   86   87
CONECT    5    6   88   89
CONECT    6    7   90   91
CONECT    7    8   92   93
CONECT    8    9   94   95
CONECT    9   10   96   97
CONECT   10   11   98   99
CONECT   11   12  100  101
CONECT   12   13  102  103
CONECT   13   14  104  105
CONECT   14   15  106  107
CONECT   15   16  108  109
CONECT   16   17  110  111
CONECT   17   18  112  113
CONECT   18   19  114  115
CONECT   19   20  116  117
CONECT   20   21  118  119
CONECT   21   22  120  121
CONECT   22   23  122  123
CONECT   23   24  124  125
CONECT   24   25  126  127
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29  128  129
CONECT   29   30   56  130
CONECT   30   31  131  132
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  133
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  134
CONECT   39   40
CONECT   40   41  135  136
CONECT   41   42   54  137
CONECT   42   43
CONECT   43   44   52  138
CONECT   44   45   50
CONECT   45   46   46  139
CONECT   46   47  140
CONECT   47   48   49   49
CONECT   48  141  142
CONECT   49   50
CONECT   50   51   51
CONECT   52   53   54  143
CONECT   53  144
CONECT   54   55  145
CONECT   55  146
CONECT   56   57
CONECT   57   58   58   59
CONECT   59   60  147  148
CONECT   60   61  149  150
CONECT   61   62  151  152
CONECT   62   63  153  154
CONECT   63   64  155  156
CONECT   64   65  157  158
CONECT   65   66  159  160
CONECT   66   67  161  162
CONECT   67   68  163  164
CONECT   68   69  165  166
CONECT   69   70  167  168
CONECT   70   71  169  170
CONECT   71   72  171  172
CONECT   72   73  173  174
CONECT   73   74  175  176
CONECT   74   75  177  178
CONECT   75   76   77  179
CONECT   76  180  181  182
CONECT   77   78  183  184
CONECT   78  185  186  187
END

HMDB0116137
     RDKit          3D
CDP-DG(a-25:0/a-21:0)
187188  0  0  0  0  0  0  0  0999 V2000
    0.9540    1.7011   -3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    1.9631   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    3.3837   -2.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    3.8685   -3.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    4.3587   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    5.7173   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    5.8872   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    5.9528    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    4.9511    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    3.5483    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    2.7966    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    1.3887    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.4824    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.9025    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -1.9956    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -3.3564    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -4.5197    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -4.4286   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -5.6152   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -6.8607   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -6.5735   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -7.7674   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -7.6286   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -6.6637   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -5.2607   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -4.5114    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -4.6317   -1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -3.3401   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -2.1855   -1.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1649   -0.9698   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.3780   -3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    0.0532   -4.5437 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6244    1.1920   -3.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.0769   -6.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    0.3225   -4.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -0.7454   -6.0670 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7650   -0.3954   -7.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -2.3591   -5.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -0.4183   -6.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.4680   -7.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -1.1183   -7.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3930   -0.9632   -6.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -0.6098   -6.6802 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6363   -0.4854   -5.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -0.5381   -4.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -0.4006   -3.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -0.2269   -3.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -0.0812   -2.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -0.1748   -5.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.3164   -5.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -0.2561   -7.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.6904   -7.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.0842   -8.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -2.2080   -8.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2451   -3.4108   -7.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -1.8344    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -1.7097    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748   -1.9570    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.2698    2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -2.2024    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.8080    4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -2.7824    4.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -2.5010    5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -3.5847    5.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -3.6254    6.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -2.4173    7.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -2.1884    5.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -1.0980    5.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.2386    6.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.8251    5.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    2.1717    6.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    2.8392    5.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    2.0689    5.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    2.5278    5.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    3.8340    5.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    4.9946    5.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    3.9283    5.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    5.2681    5.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.1220   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    2.5980   -4.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    1.0353   -4.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.3808   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.5336   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    3.4966   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    4.5768   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.4110   -4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    2.9833   -4.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    4.1049   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    4.4074   -3.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    6.5175   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    5.9096   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    6.8978   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    5.1845   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    6.1140    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    7.0027    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    4.9156    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    5.3557    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    3.5722    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    3.0172    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    3.4183    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    2.8711    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    0.9843    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    1.2854    2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    0.8096    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.5399   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -0.9074    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -1.1222    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.9803   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -1.8858    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -3.3214    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -3.4594    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -5.4514    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -4.5985    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -3.5453   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -4.1542   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -5.4933   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -5.8802   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -7.6458   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -7.1779   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -6.1511   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -5.7797   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -8.6057   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -8.1950   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -8.6844   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -7.4644   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -6.8998    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -6.7475   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -3.1155   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -3.2668   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501   -2.3938   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -0.6655   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -0.1540   -2.0090 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-anteisopentacosanoyl-2-anteisoheneicosanoyl-sn-glycero-3-CDP	SMPDB, HMDB
1-anteisopentacosanoyl-2-anteisoheneicosanoyl-sn-glycero-3-cytidine-5'-diphosphate	SMPDB, HMDB
CDP-DG(a-25:0/a-21:0)	SMPDB
CDP-DG(46:0)	SMPDB, HMDB
CDP-diacylglycerol(a-25:0/a-21:0)	SMPDB, HMDB
CDP-diacylglycerol(46:0)	SMPDB, HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(18-methylicosanoyl)oxy]-3-[(22-methyltetracosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinate	Generator, HMDB

Chemical Formula

C₅₈H₁₀₉N₃O₁₅P₂

Average Molecular Weight

1150.464

Monoisotopic Molecular Weight

1149.733393818

IUPAC Name

{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(18-methylicosanoyl)oxy]-3-[(22-methyltetracosanoyl)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-[(18-methylicosanoyl)oxy]-3-[(22-methyltetracosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C58H109N3O15P2/c1-5-48(3)39-35-31-27-23-19-15-11-9-7-8-10-12-17-21-25-29-33-37-41-53(62)71-45-50(74-54(63)42-38-34-30-26-22-18-14-13-16-20-24-28-32-36-40-49(4)6-2)46-72-77(67,68)76-78(69,70)73-47-51-55(64)56(65)57(75-51)61-44-43-52(59)60-58(61)66/h43-44,48-51,55-57,64-65H,5-42,45-47H2,1-4H3,(H,67,68)(H,69,70)(H2,59,60,66)/t48?,49?,50-,51-,55+,56?,57-/m1/s1

InChI Key

VJMUSPLEUCOZIC-FDKVYULZSA-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

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/a-25:0/a-21:0) (PathBank: SMP0043415)
Cardiolipin Biosynthesis CL(a-13:0/a-13:0/a-25:0/a-21:0) (PathBank: SMP0043737)
Cardiolipin Biosynthesis CL(a-13:0/a-15:0/a-25:0/a-21:0) (PathBank: SMP0044061)
Cardiolipin Biosynthesis CL(a-13:0/a-17:0/a-25:0/a-21:0) (PathBank: SMP0044382)
Cardiolipin Biosynthesis CL(a-13:0/a-21:0/a-25:0/a-21:0) (PathBank: SMP0044705)
Cardiolipin Biosynthesis CL(a-13:0/a-25:0/a-25:0/a-21:0) (PathBank: SMP0045028)
Cardiolipin Biosynthesis CL(a-13:0/i-12:0/a-25:0/a-21:0) (PathBank: SMP0045350)
Cardiolipin Biosynthesis CL(a-13:0/i-13:0/a-25:0/a-21:0) (PathBank: SMP0045671)
Cardiolipin Biosynthesis CL(a-13:0/i-14:0/a-25:0/a-21:0) (PathBank: SMP0045992)
Cardiolipin Biosynthesis CL(a-13:0/i-15:0/a-25:0/a-21:0) (PathBank: SMP0046316)
Cardiolipin Biosynthesis CL(a-13:0/i-16:0/a-25:0/a-21:0) (PathBank: SMP0046638)
Cardiolipin Biosynthesis CL(a-13:0/i-17:0/a-25:0/a-21:0) (PathBank: SMP0046962)
Cardiolipin Biosynthesis CL(a-13:0/i-18:0/a-25:0/a-21:0) (PathBank: SMP0047285)
Cardiolipin Biosynthesis CL(a-13:0/i-19:0/a-25:0/a-21:0) (PathBank: SMP0047607)
Cardiolipin Biosynthesis CL(a-13:0/i-20:0/a-25:0/a-21:0) (PathBank: SMP0047930)
Cardiolipin Biosynthesis CL(a-13:0/i-21:0/a-25:0/a-21:0) (PathBank: SMP0048249)
Cardiolipin Biosynthesis CL(a-13:0/i-22:0/a-25:0/a-21:0) (PathBank: SMP0048571)
Cardiolipin Biosynthesis CL(a-13:0/i-24:0/a-25:0/a-21:0) (PathBank: SMP0048893)
Cardiolipin Biosynthesis CL(i-12:0/18:2(9Z,11Z)/a-25:0/a-21:0) (PathBank: SMP0049216)
Cardiolipin Biosynthesis CL(i-12:0/a-13:0/a-25:0/a-21:0) (PathBank: SMP0049540)
Cardiolipin Biosynthesis CL(i-12:0/a-15:0/a-25:0/a-21:0) (PathBank: SMP0049861)
Cardiolipin Biosynthesis CL(i-12:0/a-17:0/a-25:0/a-21:0) (PathBank: SMP0050185)
Cardiolipin Biosynthesis CL(i-12:0/a-21:0/a-25:0/a-21:0) (PathBank: SMP0050507)
Cardiolipin Biosynthesis CL(i-12:0/a-25:0/a-25:0/a-21:0) (PathBank: SMP0050831)
Cardiolipin Biosynthesis CL(i-12:0/i-12:0/a-25:0/a-21:0) (PathBank: SMP0051156)
Cardiolipin Biosynthesis CL(i-12:0/i-13:0/a-25:0/a-21:0) (PathBank: SMP0051480)
Cardiolipin Biosynthesis CL(i-12:0/i-14:0/a-25:0/a-21:0) (PathBank: SMP0051803)
Cardiolipin Biosynthesis CL(i-12:0/i-15:0/a-25:0/a-21:0) (PathBank: SMP0052126)
Cardiolipin Biosynthesis CL(i-12:0/i-16:0/a-25:0/a-21:0) (PathBank: SMP0052449)
Cardiolipin Biosynthesis CL(i-12:0/i-17:0/a-25:0/a-21:0) (PathBank: SMP0052772)
Cardiolipin Biosynthesis CL(i-12:0/i-18:0/a-25:0/a-21:0) (PathBank: SMP0053095)
Cardiolipin Biosynthesis CL(i-12:0/i-19:0/a-25:0/a-21:0) (PathBank: SMP0053418)
Cardiolipin Biosynthesis CL(i-12:0/i-20:0/a-25:0/a-21:0) (PathBank: SMP0053740)
Cardiolipin Biosynthesis CL(i-12:0/i-21:0/a-25:0/a-21:0) (PathBank: SMP0054065)
Cardiolipin Biosynthesis CL(i-12:0/i-22:0/a-25:0/a-21:0) (PathBank: SMP0054388)
Cardiolipin Biosynthesis CL(i-13:0/18:2(9Z,11Z)/a-25:0/a-21:0) (PathBank: SMP0055032)
Cardiolipin Biosynthesis CL(i-13:0/a-13:0/a-25:0/a-21:0) (PathBank: SMP0055357)
Cardiolipin Biosynthesis CL(i-13:0/a-15:0/a-25:0/a-21:0) (PathBank: SMP0055680)
Cardiolipin Biosynthesis CL(i-13:0/a-17:0/a-25:0/a-21:0) (PathBank: SMP0056004)
Cardiolipin Biosynthesis CL(i-13:0/a-21:0/a-25:0/a-21:0) (PathBank: SMP0056328)
Cardiolipin Biosynthesis CL(i-13:0/a-25:0/a-25:0/a-21:0) (PathBank: SMP0056653)
Cardiolipin Biosynthesis CL(i-13:0/i-12:0/a-25:0/a-21:0) (PathBank: SMP0056978)
Cardiolipin Biosynthesis CL(i-13:0/i-13:0/a-25:0/a-21:0) (PathBank: SMP0057300)
Cardiolipin Biosynthesis CL(i-13:0/i-14:0/a-25:0/a-21:0) (PathBank: SMP0057634)
Cardiolipin Biosynthesis CL(i-13:0/i-15:0/a-25:0/a-21:0) (PathBank: SMP0057957)
Cardiolipin Biosynthesis CL(i-13:0/i-16:0/a-25:0/a-21:0) (PathBank: SMP0058281)
Cardiolipin Biosynthesis CL(i-13:0/i-17:0/a-25:0/a-21:0) (PathBank: SMP0058600)
Cardiolipin Biosynthesis CL(i-13:0/i-18:0/a-25:0/a-21:0) (PathBank: SMP0058940)
Cardiolipin Biosynthesis CL(i-13:0/i-19:0/a-25:0/a-21:0) (PathBank: SMP0059273)
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/a-25:0/a-21:0) (PathBank: SMP0059597)
Cardiolipin Biosynthesis CL(i-13:0/i-21:0/a-25:0/a-21:0) (PathBank: SMP0059935)
Cardiolipin Biosynthesis CL(i-13:0/i-22:0/a-25:0/a-21:0) (PathBank: SMP0060274)
Cardiolipin Biosynthesis CL(i-13:0/i-24:0/a-25:0/a-21:0) (PathBank: SMP0060596)
Cardiolipin Biosynthesis CL(i-14:0/a-13:0/a-25:0/a-21:0) (PathBank: SMP0060924)
Cardiolipin Biosynthesis CL(i-14:0/a-15:0/a-25:0/a-21:0) (PathBank: SMP0061250)
Cardiolipin Biosynthesis CL(i-14:0/i-12:0/a-25:0/a-21:0) (PathBank: SMP0061741)
Cardiolipin Biosynthesis CL(i-14:0/i-13:0/a-25:0/a-21:0) (PathBank: SMP0062063)
Cardiolipin Biosynthesis CL(i-14:0/i-14:0/a-25:0/a-21:0) (PathBank: SMP0062386)
Cardiolipin Biosynthesis CL(i-14:0/i-15:0/a-25:0/a-21:0) (PathBank: SMP0062713)
Cardiolipin Biosynthesis CL(i-14:0/i-16:0/a-25:0/a-21:0) (PathBank: SMP0063049)

Role

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	8.22	ALOGPS
logP	15.47	ChemAxon
logS	-6.5	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	54	ChemAxon
Refractivity	304.52 m³·mol⁻¹	ChemAxon
Polarizability	133.94 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]+	287.758	30932474
DeepCCS	[M-H]-	286.105	30932474
DeepCCS	[M-2H]-	320.139	30932474
DeepCCS	[M+Na]+	293.915	30932474
AllCCS	[M+H]+	339.5	32859911
AllCCS	[M+H-H2O]+	339.7	32859911
AllCCS	[M+NH4]+	339.3	32859911
AllCCS	[M+Na]+	339.3	32859911
AllCCS	[M-H]-	296.6	32859911
AllCCS	[M+Na-2H]-	301.5	32859911
AllCCS	[M+HCOO]-	306.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 10V, Positive-QTOF	splash10-03di-0901000000-ee35400b728caa726caf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 20V, Positive-QTOF	splash10-03di-1901000010-30b8722e96096a0cbc3d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 40V, Positive-QTOF	splash10-03di-4911100000-ccadcdc9422ccb3ff493	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 10V, Negative-QTOF	splash10-08gi-0908000010-21e4ea9512100119ffcf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 20V, Negative-QTOF	splash10-03e9-4609110001-c87f821b74cf8a377db1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 40V, Negative-QTOF	splash10-0bvi-5903000000-ad7d43e5972796e4785c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 10V, Positive-QTOF	splash10-0udi-7901000101-2312a2978e297609f39f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 20V, Positive-QTOF	splash10-0c00-8400000109-13caae1b9056ec07f2b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 40V, Positive-QTOF	splash10-02mi-0015920000-29af5b1c7d30799bc93d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 10V, Negative-QTOF	splash10-0002-0901000010-8d3cd2313afcc1940ced	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 20V, Negative-QTOF	splash10-005c-9105400120-269a3c755b8990c04fcc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-25:0/a-21:0) 40V, Negative-QTOF	splash10-0a59-5409120110-cb41b391169664118814	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)/a-25:0/a-21:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-13:0/a-25:0/a-21:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-15:0/a-25:0/a-21:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-17:0/a-25:0/a-21:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-21:0/a-25:0/a-21:0)		Not Available