MiMeDB: Showing metabocard for CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z)) (MMDBc0056431)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-07-07 21:27:16 UTC

Update Date

2024-04-30 20:56:15 UTC

Metabolite ID

MMDBc0056431

Metabolite Identification

Common Name

CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))

Description

CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z)) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol. 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. CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z)), in particular, consists of one 9Z,12Z-octadecadienoyl chain at the C-1 position and one 9Z,12Z-octadecadienoyl chain at the C-2 position. In E. coli glycerophospholipid metabolism, the biosynthesis of CDP-diacylglycerol (CDP-DG) involves condensation of phosphatidic acid (PA) and cytidine triphosphate, with elimination of pyrophosphate, catalysed by the enzyme CDP-diacylglycerol synthase. The resulting CDP-diacylglycerol can be utilized immediately for the synthesis of phosphatidylglycerol (PG), and thence cardiolipin (CL), and of phosphatidylinositol (PI). CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z)) is also a substrate of CDP-diacylglycerol pyrophosphatase. It is involved in CDP-diacylglycerol degradation pathway.

Structure

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

CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))
  Mrv1652303302022362D          

 69 70  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
    7.3087   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
 51 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  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

HMDB0115969
     RDKit          3D
CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))
149150  0  0  0  0  0  0  0  0999 V2000
    6.0587   -6.9147   -4.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -5.9768   -5.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -5.2062   -5.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -4.2602   -6.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -3.5021   -6.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -2.5571   -8.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -1.2647   -8.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.5347   -6.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    0.4919   -6.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.5683   -5.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.3983   -4.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    0.2168   -3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.8078   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -0.2066   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -1.2325    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -0.6497    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.1781    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -1.2828    1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -2.4588    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -1.1797    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -2.3553    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -2.2435    1.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3607   -3.5978    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -3.4527    2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -4.8988    3.2764 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8484   -6.0723    2.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768   -4.7836    3.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -5.2159    4.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -3.9515    5.8978 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8257   -3.5353    5.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -4.4654    7.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -2.6627    5.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -2.4771    6.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -1.3191    6.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2479   -0.1255    6.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    0.8074    6.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6865    2.1608    6.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    3.0954    5.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    4.4122    5.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    4.7672    5.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    6.1176    5.7922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    3.8079    6.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846    2.5427    6.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.6242    7.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    0.5229    7.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    0.8475    7.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.9950    7.6623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3298   -1.3333    8.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -1.6264    0.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.4697    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    0.1186    2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.1602   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    1.5431    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    2.0308   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    3.3791   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    4.5907   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    4.6159   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    5.9340   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    6.4280   -1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    6.5380   -2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    6.1847   -2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    5.5198   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    4.2524   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    3.5670   -3.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    2.3494   -3.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.1734   -2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.5103   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.6985   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -7.6848   -4.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635   -7.4246   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -6.4175   -3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811   -6.6053   -6.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293   -5.3265   -5.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -5.9471   -5.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -4.6897   -4.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -4.8029   -7.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -3.5248   -6.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -4.2756   -7.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -3.0306   -6.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026   -2.9983   -9.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.6810   -8.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -0.0044   -6.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.1685   -5.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    1.3005   -7.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    1.4203   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688   -1.2255   -4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.8796   -4.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525    1.0330   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6717   -3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -1.6233   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305   -1.1869   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    0.4076   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834    0.5105   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -2.1895    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -1.4800    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    0.2657    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210   -1.3448    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.6451    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.2656    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -2.9592    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -2.9935    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -1.5993    2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -4.3655    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -3.9153    3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761   -5.0475    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -5.2658    7.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -2.3860    7.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -3.3979    6.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.4930    5.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    0.5184    5.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.8139    5.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    5.1809    4.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    6.7313    6.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    6.5260    4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    1.0132    8.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    0.0490    7.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.4958    7.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -1.7353    9.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929   -0.4214   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    0.2679   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    1.3359    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    2.1826    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    2.0019   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784    1.2784   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5289    3.5267    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1801    3.4558   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    4.7892   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    5.4748   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    4.4066    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    3.8596   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    5.9744    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    6.6724    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    6.7780   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    6.9838   -3.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    5.7969   -3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    7.2357   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    5.9353   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    3.7736   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    3.1750   -3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    4.1385   -3.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    2.6762   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.0679   -4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    1.3683   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    0.4029   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    0.0944   -3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.1074   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -0.9679   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.4851   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.5948   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  1  0
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 20 21  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
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 29 30  2  0
 29 31  1  0
 29 32  1  0
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 34 35  1  0
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 36 37  1  0
 37 38  1  0
 38 39  2  0
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 43 44  2  0
 36 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 22 49  1  0
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 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
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 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 47 34  1  0
 43 37  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  2 73  1  0
  3 74  1  0
  3 75  1  0
  4 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  7 81  1  0
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  8 83  1  0
  9 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 12 89  1  0
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 14 93  1  0
 15 94  1  0
 15 95  1  0
 16 96  1  0
 16 97  1  0
 17 98  1  0
 17 99  1  0
 21100  1  0
 21101  1  0
 22102  1  1
 23103  1  0
 23104  1  0
 27105  1  0
 31106  1  0
 33107  1  0
 33108  1  0
 34109  1  6
 36110  1  6
 38111  1  0
 39112  1  0
 41113  1  0
 41114  1  0
 45115  1  0
 46116  1  0
 47117  1  6
 48118  1  0
 52119  1  0
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 53121  1  0
 53122  1  0
 54123  1  0
 54124  1  0
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 55126  1  0
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 56128  1  0
 57129  1  0
 57130  1  0
 58131  1  0
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 63138  1  0
 64139  1  0
 64140  1  0
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 65142  1  0
 66143  1  0
 66144  1  0
 67145  1  0
 67146  1  0
 68147  1  0
 68148  1  0
 68149  1  0
M  END

CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))
  Mrv1652303302022362D          

 69 70  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
    7.3087   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
 51 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  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056431

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11-14,17-20,35-36,40-41,45-47,54-55H,3-10,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b13-11-,14-12-,19-17-,20-18-/t40-,41-,45+,46?,47-/m1/s1

> <INCHI_KEY>
ZANLCKMSXQYNAA-DTRGFOKRSA-N

> <FORMULA>
C48H81N3O15P2

> <MOLECULAR_WEIGHT>
1002.13

> <EXACT_MASS>
1001.514292916

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
107.08687621593859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
9.887337812

> <ALOGPS_LOGS>
-5.55

> <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>
263.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0115969
     RDKit          3D
CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))
149150  0  0  0  0  0  0  0  0999 V2000
    6.0587   -6.9147   -4.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -5.9768   -5.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -5.2062   -5.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -4.2602   -6.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -3.5021   -6.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -2.5571   -8.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -1.2647   -8.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.5347   -6.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    0.4919   -6.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.5683   -5.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.3983   -4.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    0.2168   -3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.8078   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -0.2066   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -1.2325    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -0.6497    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.1781    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -1.2828    1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -2.4588    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -1.1797    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -2.3553    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -2.2435    1.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3607   -3.5978    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -3.4527    2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -4.8988    3.2764 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8484   -6.0723    2.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768   -4.7836    3.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -5.2159    4.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -3.9515    5.8978 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8257   -3.5353    5.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -4.4654    7.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -2.6627    5.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -2.4771    6.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -1.3191    6.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2479   -0.1255    6.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    0.8074    6.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6865    2.1608    6.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    3.0954    5.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    4.4122    5.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    4.7672    5.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    6.1176    5.7922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    3.8079    6.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846    2.5427    6.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.6242    7.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    0.5229    7.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    0.8475    7.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.9950    7.6623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3298   -1.3333    8.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -1.6264    0.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.4697    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    0.1186    2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.1602   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    1.5431    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    2.0308   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    3.3791   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    4.5907   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    4.6159   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    5.9340   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    6.4280   -1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    6.5380   -2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    6.1847   -2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    5.5198   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    4.2524   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    3.5670   -3.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    2.3494   -3.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.1734   -2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.5103   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.6985   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -7.6848   -4.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635   -7.4246   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -6.4175   -3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811   -6.6053   -6.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293   -5.3265   -5.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -5.9471   -5.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -4.6897   -4.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -4.8029   -7.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -3.5248   -6.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -4.2756   -7.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -3.0306   -6.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026   -2.9983   -9.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.6810   -8.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -0.0044   -6.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.1685   -5.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    1.3005   -7.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    1.4203   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688   -1.2255   -4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.8796   -4.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525    1.0330   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6717   -3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -1.6233   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305   -1.1869   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    0.4076   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834    0.5105   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -2.1895    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -1.4800    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    0.2657    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210   -1.3448    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.6451    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.2656    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -2.9592    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -2.9935    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -1.5993    2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -4.3655    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -3.9153    3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761   -5.0475    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -5.2658    7.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -2.3860    7.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -3.3979    6.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.4930    5.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    0.5184    5.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.8139    5.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    5.1809    4.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    6.7313    6.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    6.5260    4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2923   -1.4958    7.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6835    0.2679   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    1.3359    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    2.1826    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3282   -1.5948   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 47 34  1  0
 43 37  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  2 73  1  0
  3 74  1  0
  3 75  1  0
  4 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 12 89  1  0
 13 90  1  0
 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  0
 15 95  1  0
 16 96  1  0
 16 97  1  0
 17 98  1  0
 17 99  1  0
 21100  1  0
 21101  1  0
 22102  1  1
 23103  1  0
 23104  1  0
 27105  1  0
 31106  1  0
 33107  1  0
 33108  1  0
 34109  1  6
 36110  1  6
 38111  1  0
 39112  1  0
 41113  1  0
 41114  1  0
 45115  1  0
 46116  1  0
 47117  1  6
 48118  1  0
 52119  1  0
 52120  1  0
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 55125  1  0
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 56127  1  0
 56128  1  0
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 59133  1  0
 60134  1  0
 61135  1  0
 61136  1  0
 62137  1  0
 63138  1  0
 64139  1  0
 64140  1  0
 65141  1  0
 65142  1  0
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 68147  1  0
 68148  1  0
 68149  1  0
M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      32.564  -7.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.770  -8.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.976  -7.496   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.358  -8.532   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.181  -8.532   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.370 -10.604   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      32.332 -10.683   0.000  0.00  0.00           H+0
HETATM    8  P   UNK     0      36.357  -7.853   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      36.357  -9.962   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.832  -8.477   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.357  -5.947   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      40.830  -7.798   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      40.830  -9.907   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      43.305  -8.422   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      40.830  -5.892   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      46.963 -12.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.084 -12.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.776 -10.958   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      48.636  -9.722   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      44.997 -10.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      50.093 -14.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      46.952 -14.112   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      44.990  -9.400   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      53.036  -6.313   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      53.036  -7.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.702  -5.543   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      51.702  -8.623   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      50.368  -6.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.368  -7.853   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      51.702  -4.003   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      54.342  -8.403   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.847  -7.762   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.847  -6.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.514  -8.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.181  -7.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.848  -8.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.515  -7.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.182  -8.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.849  -7.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.516  -8.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.183  -7.762   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.643  -7.762   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.310  -8.533   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.977  -7.762   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.437  -7.762   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.104  -8.533   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.771  -7.762   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.438  -8.533   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.104  -7.762   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.771  -8.533   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.036 -11.374   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      28.036 -12.814   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      26.703 -10.603   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.370 -11.374   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.037 -10.603   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.704 -11.374   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.832 -11.374   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.498 -10.603   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.165 -11.374   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.625 -11.374   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.292 -10.603   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.959 -11.374   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.626 -10.603   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.293 -11.374   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.960 -10.603   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   32                                                       
CONECT    6    2   51                                                       
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                                                            
CONECT   51    6   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END

COMPND    HMDB0115969
HETATM    1  C1  UNL     1       6.059  -6.915  -4.320  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.138  -5.977  -5.482  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.859  -5.206  -5.652  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.957  -4.260  -6.834  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.629  -3.502  -6.968  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.624  -2.557  -8.078  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.441  -1.265  -8.054  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.198  -0.535  -6.808  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.231   0.492  -6.558  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.046   0.568  -5.538  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.054  -0.398  -4.449  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.733   0.217  -3.106  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.782  -0.808  -2.004  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.431  -0.207  -0.669  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.524  -1.232   0.450  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.139  -0.650   1.768  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.716  -0.178   1.875  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.776  -1.283   1.742  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.244  -2.459   1.574  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.388  -1.180   1.789  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.362  -2.355   1.671  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.836  -2.243   1.755  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.361  -3.598   2.209  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.630  -3.453   2.751  1.00  0.00           O  
HETATM   25  P1  UNL     1      -4.270  -4.899   3.276  1.00  0.00           P  
HETATM   26  O4  UNL     1      -3.848  -6.072   2.436  1.00  0.00           O  
HETATM   27  O5  UNL     1      -5.977  -4.784   3.131  1.00  0.00           O  
HETATM   28  O6  UNL     1      -3.932  -5.216   4.894  1.00  0.00           O  
HETATM   29  P2  UNL     1      -4.392  -3.952   5.898  1.00  0.00           P  
HETATM   30  O7  UNL     1      -5.826  -3.535   5.609  1.00  0.00           O  
HETATM   31  O8  UNL     1      -4.368  -4.465   7.520  1.00  0.00           O  
HETATM   32  O9  UNL     1      -3.332  -2.663   5.644  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.474  -2.477   6.720  1.00  0.00           C  
HETATM   34  C23 UNL     1      -1.532  -1.319   6.462  1.00  0.00           C  
HETATM   35  O10 UNL     1      -2.248  -0.125   6.263  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.187   0.807   6.249  1.00  0.00           C  
HETATM   37  N1  UNL     1      -1.686   2.161   6.140  1.00  0.00           N  
HETATM   38  C25 UNL     1      -0.927   3.095   5.544  1.00  0.00           C  
HETATM   39  C26 UNL     1      -1.355   4.412   5.412  1.00  0.00           C  
HETATM   40  C27 UNL     1      -2.593   4.767   5.908  1.00  0.00           C  
HETATM   41  N2  UNL     1      -3.062   6.118   5.792  1.00  0.00           N  
HETATM   42  N3  UNL     1      -3.335   3.808   6.501  1.00  0.00           N  
HETATM   43  C28 UNL     1      -2.885   2.543   6.609  1.00  0.00           C  
HETATM   44  O11 UNL     1      -3.565   1.624   7.164  1.00  0.00           O  
HETATM   45  C29 UNL     1      -0.528   0.523   7.563  1.00  0.00           C  
HETATM   46  O12 UNL     1       0.807   0.847   7.449  1.00  0.00           O  
HETATM   47  C30 UNL     1      -0.693  -0.995   7.662  1.00  0.00           C  
HETATM   48  O13 UNL     1      -1.330  -1.333   8.860  1.00  0.00           O  
HETATM   49  O14 UNL     1      -2.582  -1.626   0.807  1.00  0.00           O  
HETATM   50  C31 UNL     1      -3.287  -0.470   0.940  1.00  0.00           C  
HETATM   51  O15 UNL     1      -3.198   0.119   2.049  1.00  0.00           O  
HETATM   52  C32 UNL     1      -4.158   0.160  -0.086  1.00  0.00           C  
HETATM   53  C33 UNL     1      -4.610   1.543   0.350  1.00  0.00           C  
HETATM   54  C34 UNL     1      -5.638   2.031  -0.635  1.00  0.00           C  
HETATM   55  C35 UNL     1      -6.194   3.379  -0.413  1.00  0.00           C  
HETATM   56  C36 UNL     1      -5.419   4.591  -0.757  1.00  0.00           C  
HETATM   57  C37 UNL     1      -4.041   4.616  -0.268  1.00  0.00           C  
HETATM   58  C38 UNL     1      -3.292   5.934  -0.533  1.00  0.00           C  
HETATM   59  C39 UNL     1      -3.369   6.428  -1.873  1.00  0.00           C  
HETATM   60  C40 UNL     1      -2.433   6.538  -2.746  1.00  0.00           C  
HETATM   61  C41 UNL     1      -1.044   6.185  -2.652  1.00  0.00           C  
HETATM   62  C42 UNL     1      -0.466   5.520  -1.515  1.00  0.00           C  
HETATM   63  C43 UNL     1      -0.007   4.252  -1.737  1.00  0.00           C  
HETATM   64  C44 UNL     1      -0.068   3.567  -3.027  1.00  0.00           C  
HETATM   65  C45 UNL     1      -0.907   2.349  -3.122  1.00  0.00           C  
HETATM   66  C46 UNL     1      -0.610   1.173  -2.312  1.00  0.00           C  
HETATM   67  C47 UNL     1       0.721   0.510  -2.504  1.00  0.00           C  
HETATM   68  C48 UNL     1       0.703  -0.699  -1.553  1.00  0.00           C  
HETATM   69  H1  UNL     1       5.302  -7.685  -4.464  1.00  0.00           H  
HETATM   70  H2  UNL     1       7.063  -7.425  -4.247  1.00  0.00           H  
HETATM   71  H3  UNL     1       5.906  -6.418  -3.348  1.00  0.00           H  
HETATM   72  H4  UNL     1       6.281  -6.605  -6.400  1.00  0.00           H  
HETATM   73  H5  UNL     1       7.029  -5.327  -5.395  1.00  0.00           H  
HETATM   74  H6  UNL     1       4.055  -5.947  -5.906  1.00  0.00           H  
HETATM   75  H7  UNL     1       4.542  -4.690  -4.735  1.00  0.00           H  
HETATM   76  H8  UNL     1       5.179  -4.803  -7.765  1.00  0.00           H  
HETATM   77  H9  UNL     1       5.764  -3.525  -6.663  1.00  0.00           H  
HETATM   78  H10 UNL     1       2.814  -4.276  -7.068  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.465  -3.031  -6.004  1.00  0.00           H  
HETATM   80  H12 UNL     1       3.803  -2.998  -9.093  1.00  0.00           H  
HETATM   81  H13 UNL     1       3.465  -0.681  -8.979  1.00  0.00           H  
HETATM   82  H14 UNL     1       2.181  -0.004  -6.964  1.00  0.00           H  
HETATM   83  H15 UNL     1       3.054  -1.168  -5.942  1.00  0.00           H  
HETATM   84  H16 UNL     1       4.328   1.301  -7.334  1.00  0.00           H  
HETATM   85  H17 UNL     1       5.760   1.420  -5.525  1.00  0.00           H  
HETATM   86  H18 UNL     1       4.369  -1.225  -4.630  1.00  0.00           H  
HETATM   87  H19 UNL     1       6.064  -0.880  -4.315  1.00  0.00           H  
HETATM   88  H20 UNL     1       5.452   1.033  -2.955  1.00  0.00           H  
HETATM   89  H21 UNL     1       3.727   0.672  -3.130  1.00  0.00           H  
HETATM   90  H22 UNL     1       4.071  -1.623  -2.235  1.00  0.00           H  
HETATM   91  H23 UNL     1       5.831  -1.187  -1.963  1.00  0.00           H  
HETATM   92  H24 UNL     1       3.536   0.408  -0.649  1.00  0.00           H  
HETATM   93  H25 UNL     1       5.283   0.511  -0.446  1.00  0.00           H  
HETATM   94  H26 UNL     1       4.055  -2.190   0.193  1.00  0.00           H  
HETATM   95  H27 UNL     1       5.625  -1.480   0.538  1.00  0.00           H  
HETATM   96  H28 UNL     1       4.789   0.266   1.901  1.00  0.00           H  
HETATM   97  H29 UNL     1       4.421  -1.345   2.567  1.00  0.00           H  
HETATM   98  H30 UNL     1       2.568   0.645   1.148  1.00  0.00           H  
HETATM   99  H31 UNL     1       2.603   0.266   2.893  1.00  0.00           H  
HETATM  100  H32 UNL     1      -0.010  -2.959   0.797  1.00  0.00           H  
HETATM  101  H33 UNL     1      -0.044  -2.994   2.555  1.00  0.00           H  
HETATM  102  H34 UNL     1      -1.993  -1.599   2.717  1.00  0.00           H  
HETATM  103  H35 UNL     1      -2.294  -4.366   1.432  1.00  0.00           H  
HETATM  104  H36 UNL     1      -1.695  -3.915   3.038  1.00  0.00           H  
HETATM  105  H37 UNL     1      -6.276  -5.048   2.223  1.00  0.00           H  
HETATM  106  H38 UNL     1      -4.925  -5.266   7.604  1.00  0.00           H  
HETATM  107  H39 UNL     1      -3.004  -2.386   7.677  1.00  0.00           H  
HETATM  108  H40 UNL     1      -1.818  -3.398   6.792  1.00  0.00           H  
HETATM  109  H41 UNL     1      -0.879  -1.493   5.604  1.00  0.00           H  
HETATM  110  H42 UNL     1      -0.507   0.518   5.444  1.00  0.00           H  
HETATM  111  H43 UNL     1       0.049   2.814   5.151  1.00  0.00           H  
HETATM  112  H44 UNL     1      -0.764   5.181   4.938  1.00  0.00           H  
HETATM  113  H45 UNL     1      -3.054   6.731   6.626  1.00  0.00           H  
HETATM  114  H46 UNL     1      -3.418   6.526   4.903  1.00  0.00           H  
HETATM  115  H47 UNL     1      -1.018   1.013   8.433  1.00  0.00           H  
HETATM  116  H48 UNL     1       1.297   0.049   7.130  1.00  0.00           H  
HETATM  117  H49 UNL     1       0.292  -1.496   7.551  1.00  0.00           H  
HETATM  118  H50 UNL     1      -0.672  -1.735   9.488  1.00  0.00           H  
HETATM  119  H51 UNL     1      -5.093  -0.421  -0.232  1.00  0.00           H  
HETATM  120  H52 UNL     1      -3.683   0.268  -1.072  1.00  0.00           H  
HETATM  121  H53 UNL     1      -5.186   1.336   1.321  1.00  0.00           H  
HETATM  122  H54 UNL     1      -3.790   2.183   0.598  1.00  0.00           H  
HETATM  123  H55 UNL     1      -5.214   2.002  -1.692  1.00  0.00           H  
HETATM  124  H56 UNL     1      -6.478   1.278  -0.705  1.00  0.00           H  
HETATM  125  H57 UNL     1      -6.529   3.527   0.663  1.00  0.00           H  
HETATM  126  H58 UNL     1      -7.180   3.456  -0.972  1.00  0.00           H  
HETATM  127  H59 UNL     1      -5.472   4.789  -1.892  1.00  0.00           H  
HETATM  128  H60 UNL     1      -5.978   5.475  -0.297  1.00  0.00           H  
HETATM  129  H61 UNL     1      -4.037   4.407   0.817  1.00  0.00           H  
HETATM  130  H62 UNL     1      -3.396   3.860  -0.802  1.00  0.00           H  
HETATM  131  H63 UNL     1      -2.366   5.974   0.023  1.00  0.00           H  
HETATM  132  H64 UNL     1      -3.955   6.672   0.090  1.00  0.00           H  
HETATM  133  H65 UNL     1      -4.402   6.778  -2.237  1.00  0.00           H  
HETATM  134  H66 UNL     1      -2.733   6.984  -3.765  1.00  0.00           H  
HETATM  135  H67 UNL     1      -0.663   5.797  -3.630  1.00  0.00           H  
HETATM  136  H68 UNL     1      -0.484   7.236  -2.666  1.00  0.00           H  
HETATM  137  H69 UNL     1      -0.314   5.935  -0.513  1.00  0.00           H  
HETATM  138  H70 UNL     1       0.426   3.774  -0.847  1.00  0.00           H  
HETATM  139  H71 UNL     1       1.033   3.175  -3.137  1.00  0.00           H  
HETATM  140  H72 UNL     1      -0.179   4.138  -3.934  1.00  0.00           H  
HETATM  141  H73 UNL     1      -1.960   2.676  -2.834  1.00  0.00           H  
HETATM  142  H74 UNL     1      -1.049   2.068  -4.212  1.00  0.00           H  
HETATM  143  H75 UNL     1      -0.713   1.368  -1.222  1.00  0.00           H  
HETATM  144  H76 UNL     1      -1.395   0.403  -2.526  1.00  0.00           H  
HETATM  145  H77 UNL     1       0.886   0.094  -3.502  1.00  0.00           H  
HETATM  146  H78 UNL     1       1.576   1.107  -2.213  1.00  0.00           H  
HETATM  147  H79 UNL     1       1.685  -0.968  -1.187  1.00  0.00           H  
HETATM  148  H80 UNL     1       0.013  -0.485  -0.739  1.00  0.00           H  
HETATM  149  H81 UNL     1       0.328  -1.595  -2.128  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   10   84
CONECT   10   11   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   96   97
CONECT   17   18   98   99
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  100  101
CONECT   22   23   49  102
CONECT   23   24  103  104
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  105
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  106
CONECT   32   33
CONECT   33   34  107  108
CONECT   34   35   47  109
CONECT   35   36
CONECT   36   37   45  110
CONECT   37   38   43
CONECT   38   39   39  111
CONECT   39   40  112
CONECT   40   41   42   42
CONECT   41  113  114
CONECT   42   43
CONECT   43   44   44
CONECT   45   46   47  115
CONECT   46  116
CONECT   47   48  117
CONECT   48  118
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53  119  120
CONECT   53   54  121  122
CONECT   54   55  123  124
CONECT   55   56  125  126
CONECT   56   57  127  128
CONECT   57   58  129  130
CONECT   58   59  131  132
CONECT   59   60   60  133
CONECT   60   61  134
CONECT   61   62  135  136
CONECT   62   63   63  137
CONECT   63   64  138
CONECT   64   65  139  140
CONECT   65   66  141  142
CONECT   66   67  143  144
CONECT   67   68  145  146
CONECT   68  147  148  149
END

HMDB0115969
     RDKit          3D
CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))
149150  0  0  0  0  0  0  0  0999 V2000
    6.0587   -6.9147   -4.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -5.9768   -5.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -5.2062   -5.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -4.2602   -6.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -3.5021   -6.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -2.5571   -8.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -1.2647   -8.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.5347   -6.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    0.4919   -6.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.5683   -5.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.3983   -4.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    0.2168   -3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.8078   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -0.2066   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -1.2325    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -0.6497    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.1781    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -1.2828    1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -2.4588    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -1.1797    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -2.3553    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -2.2435    1.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3607   -3.5978    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -3.4527    2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -4.8988    3.2764 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8484   -6.0723    2.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768   -4.7836    3.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -5.2159    4.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -3.9515    5.8978 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8257   -3.5353    5.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -4.4654    7.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -2.6627    5.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -2.4771    6.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -1.3191    6.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2479   -0.1255    6.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    0.8074    6.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6865    2.1608    6.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    3.0954    5.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    4.4122    5.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    4.7672    5.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    6.1176    5.7922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    3.8079    6.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846    2.5427    6.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.6242    7.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    0.5229    7.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    0.8475    7.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.9950    7.6623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3298   -1.3333    8.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -1.6264    0.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.4697    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    0.1186    2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.1602   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    1.5431    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    2.0308   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    3.3791   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    4.5907   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    4.6159   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    5.9340   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    6.4280   -1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    6.5380   -2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    6.1847   -2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    5.5198   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    4.2524   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    3.5670   -3.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    2.3494   -3.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.1734   -2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.5103   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.6985   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -7.6848   -4.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635   -7.4246   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -6.4175   -3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811   -6.6053   -6.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293   -5.3265   -5.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -5.9471   -5.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -4.6897   -4.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -4.8029   -7.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -3.5248   -6.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -4.2756   -7.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -3.0306   -6.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026   -2.9983   -9.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.6810   -8.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -0.0044   -6.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.1685   -5.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    1.3005   -7.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    1.4203   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688   -1.2255   -4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.8796   -4.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525    1.0330   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6717   -3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -1.6233   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305   -1.1869   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    0.4076   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834    0.5105   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -2.1895    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -1.4800    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    0.2657    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210   -1.3448    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.6451    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.2656    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -2.9592    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -2.9935    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -1.5993    2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -4.3655    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -3.9153    3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761   -5.0475    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -5.2658    7.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -2.3860    7.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -3.3979    6.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.4930    5.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    0.5184    5.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.8139    5.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    5.1809    4.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    6.7313    6.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0128   -0.4851   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.5948   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
1-Linoleoyl-2-linoleoyl-sn-glycero-3-CDP	HMDB
1-Linoleoyl-2-linoleoyl-sn-glycero-3-cytidine-5'-diphosphate	HMDB
CDP-DG(18:2/18:2)	HMDB
CDP-DG(18:2N6/18:2N6)	HMDB
CDP-DG(18:2W6/18:2W6)	HMDB
CDP-DG(36:4)	HMDB
CDP-Diacylglycerol(18:2(9Z,12Z)/18:2(9Z,12Z))	HMDB
CDP-Diacylglycerol(18:2/18:2)	HMDB
CDP-Diacylglycerol(18:2N6/18:2N6)	HMDB
CDP-Diacylglycerol(18:2W6/18:2W6)	HMDB
CDP-Diacylglycerol(36:4)	HMDB
({[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)({[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinate	HMDB
1-linoleoyl-2-linoleoyl-sn-glycero-3-CDP	SMPDB, HMDB
1-linoleoyl-2-linoleoyl-sn-glycero-3-cytidine-5'-diphosphate	SMPDB, HMDB
CDP-DG(18:2/18:2)	SMPDB, HMDB
CDP-DG(18:2n6/18:2n6)	SMPDB, HMDB
CDP-DG(18:2w6/18:2w6)	SMPDB, HMDB
CDP-DG(36:4)	SMPDB, HMDB
CDP-diacylglycerol(18:2(9Z,12Z)/18:2(9Z,12Z))	SMPDB, HMDB
CDP-diacylglycerol(18:2/18:2)	SMPDB, HMDB
CDP-diacylglycerol(18:2n6/18:2n6)	SMPDB, HMDB
CDP-diacylglycerol(18:2w6/18:2w6)	SMPDB, HMDB
CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))	SMPDB

Molecular Formula

C₄₈H₈₁N₃O₁₅P₂

Average Mass

1002.13

Monoisotopic Mass

1001.514292916

IUPAC Name

{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

Traditional Name

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11-14,17-20,35-36,40-41,45-47,54-55H,3-10,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b13-11-,14-12-,19-17-,20-18-/t40-,41-,45+,46?,47-/m1/s1

InChI Key

ZANLCKMSXQYNAA-DTRGFOKRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

CDP-glycerols

Direct Parent

CDP-diacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	6.77	ALOGPS
logP	9.89	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.032	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	263.27 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	263.08 m³·mol⁻¹	ChemAxon
Polarizability	107.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0910000101-94d0c765266bc5433733	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1910000100-fbf891b4a649bfb56aad	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-3911000100-406c6501cf1130ee55de	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08i0-2980000402-34859aedeffedb4538d6	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-5792300401-0d697c122de17ed42bf5	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvi-4911000000-0f06782a7e3c6157d43b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9000000101-15d6915adf887e0de0d8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-7040900600-c839a33abc3c431bb2c5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0560-6329500401-00974ad848b7ff91882d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-6101020069-46b625fc4a22af59fb1d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-2000000069-b88adb81d73a95270a1e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0035900010-a8cfc3ca5d726553800a	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0115969

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB095759

KNApSAcK ID

Not Available

Chemspider ID

74877707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131822625

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z)) (MMDBc0056431)

MOL for #<Metabolite:0x00007feca6186f60>

3D MOL for #<Metabolite:0x00007feca6186f60>

3D SDF for #<Metabolite:0x00007feca6186f60>

3D-SDF for #<Metabolite:0x00007feca6186f60>

PDB for #<Metabolite:0x00007feca6186f60>

3D PDB for #<Metabolite:0x00007feca6186f60>

SMILES for #<Metabolite:0x00007feca6186f60>

INCHI for #<Metabolite:0x00007feca6186f60>

Structure for #<Metabolite:0x00007feca6186f60>

3D Structure for #<Metabolite:0x00007feca6186f60>