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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-12 01:12:22 UTC

Update Date

2022-11-30 19:02:48 UTC

HMDB ID

HMDB0006972

Secondary Accession Numbers

HMDB06972

Metabolite Identification

Common Name

CDP-DG(16:0/18:2(9Z,12Z))

Description

CDP-DG(16:0/18:2(9Z,12Z)) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol. CDP-diacylglycerol (CDP-DG) is an important branchpoint intermediate in eukaryotic phospholipid biosynthesis and could be a key regulatory molecule in phospholipid metabolism. It is a glycerophospholipid in which a cytidine diphosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. CDP-DG(16:0/18:2(9Z,12Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of linoleic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the linoleic acid moiety is derived from seed oils. CDP-diacylglycerols are intermediates in the synthesis of phosphatidylglycerols (PG, PC, PS, PI), which is catalyzed by CDP-diacyl synthase, synthase, phosphatidylglycerolphosphate (PGP) synthase, phosphatidylinositol (PI) synthase, and phosphatidylserine (PS) synthase. Cytidine diphosphate diacylglycerols are rarely noticed in analyses of lipid compositions of tissues, as they are present is such small amounts, perhaps only 0.05% or so of the total phospholipids.

Structure

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


  Mrv0541 02231220572D          

 67 68  0  0  1  0            999 V2000
   17.5722   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6110   -4.5705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6498   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5333   -4.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6885   -4.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8609   -5.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4478   -5.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -4.2071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -5.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9298   -4.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -3.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0003   -4.1776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.0003   -5.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3262   -4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0003   -3.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2859   -6.7484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9575   -6.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8640   -5.8701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1820   -5.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2328   -5.8606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9626   -7.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2798   -7.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2287   -5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5389   -3.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5389   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8244   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8244   -4.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1100   -3.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1100   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8245   -2.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2388   -4.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2583   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4017   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8307   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9741   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9741   -3.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438   -6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   -6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -5.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4306   -6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451   -5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596   -6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741   -5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886   -6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0030   -5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7175   -6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4320   -5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1465   -6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1465   -6.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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
 16 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  1  0  0  0
 20 16  1  1  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 14 23  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
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 25 31  2  0  0  0  0
 18 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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  5  1  0  0  0  0
 47 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
 66 65  1  0  0  0  0
 67 66  2  0  0  0  0
  6 66  1  0  0  0  0
M  END

HMDB0006972
     RDKit          3D
CDP-DG(16:0/18:2(9Z,12Z))
147148  0  0  0  0  0  0  0  0999 V2000
    2.7395   -1.5091    9.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -2.7029    9.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -2.4226    8.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -2.2500    7.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -1.9210    6.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -2.9590    6.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -3.6755    5.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -3.6533    4.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -2.8017    3.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.8105    2.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -1.3522    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -1.3918    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.6107    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.4943   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    0.2564   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    0.5916   -2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.5350   -3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    2.7479   -2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    2.7214   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    3.8922   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    5.0057   -1.6859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5040    6.2451   -2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    5.9792   -2.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    5.5965   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    5.4786   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    5.2731   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    4.6337   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    4.2074   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    5.2575   -2.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    4.6560   -2.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4030    3.9716   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    3.2887   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262    2.2081   -3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6339    1.4325   -3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3032    0.3456   -4.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2817   -0.6026   -4.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393   -1.7497   -5.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8505   -2.6217   -4.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2446   -3.1786   -3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078   -4.0245   -2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    5.0856   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    5.2240   -1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    5.2437   -0.4908 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0074    5.3192   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    6.5908    0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373    3.8414    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    2.5238   -0.3757 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9165    2.4006   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    2.6279   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.1036    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.0416   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252   -1.2769    0.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0908   -1.6597    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -2.9976    0.1819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7524   -3.4933   -0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -3.7829   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.2743   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.4888   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -4.9984   -0.6818 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -4.1820    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -3.7001    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.4537    2.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -3.0423   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -2.1683   -1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   -2.3701   -0.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1303   -1.8769   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -1.7189    9.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3421   10.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.6237    9.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -2.8087   10.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -3.6408    9.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -1.5320    9.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -3.2916    8.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.4564    7.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -3.2505    7.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -1.3868    5.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.0386    7.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -3.1442    7.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -4.4272    5.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -3.5701    3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -4.7327    3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -3.0217    4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -1.2601    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -1.9092    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.2819    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
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  Mrv0541 02231220572D          

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> <DATABASE_ID>
HMDB0006972

> <DATABASE_NAME>
hmdb

> <SMILES>
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> <INCHI_IDENTIFIER>
InChI=1S/C46H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h11,13,17-18,33-34,38-39,43-45,52-53H,3-10,12,14-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b13-11-,18-17-/t38-,39-,43+,44?,45-/m1/s1

> <INCHI_KEY>
SDCBTFIMVHXFSZ-GTSRJJEASA-N

> <FORMULA>
C46H81N3O15P2

> <MOLECULAR_WEIGHT>
978.094

> <EXACT_MASS>
977.514291961

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
106.45766275253436

> <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)phosphoryl)oxy][(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
9.447672893729996

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2529758511196407

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8590453461367051

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626351

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
251.64570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006972
     RDKit          3D
CDP-DG(16:0/18:2(9Z,12Z))
147148  0  0  0  0  0  0  0  0999 V2000
    2.7395   -1.5091    9.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -2.7029    9.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -2.4226    8.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -2.2500    7.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -1.9210    6.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -2.9590    6.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -3.6755    5.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -3.6533    4.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -2.8017    3.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.8105    2.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -1.3522    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -1.3918    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.6107    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.4943   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    0.2564   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    0.5916   -2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.5350   -3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    2.7479   -2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    2.7214   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    3.8922   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    5.0057   -1.6859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5040    6.2451   -2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    5.9792   -2.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    5.5965   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    5.4786   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    5.2731   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    4.6337   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    4.2074   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    5.2575   -2.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    4.6560   -2.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4030    3.9716   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    3.2887   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262    2.2081   -3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6339    1.4325   -3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3032    0.3456   -4.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2817   -0.6026   -4.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393   -1.7497   -5.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8505   -2.6217   -4.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2446   -3.1786   -3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078   -4.0245   -2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    5.0856   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    5.2240   -1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    5.2437   -0.4908 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0074    5.3192   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    6.5908    0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373    3.8414    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    2.5238   -0.3757 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9165    2.4006   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    2.6279   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.1036    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.0416   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252   -1.2769    0.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0908   -1.6597    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -2.9976    0.1819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7524   -3.4933   -0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -3.7829   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.2743   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.4888   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -4.9984   -0.6818 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -4.1820    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -3.7001    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.4537    2.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -3.0423   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -2.1683   -1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   -2.3701   -0.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1303   -1.8769   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -1.7189    9.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3421   10.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.6237    9.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -2.8087   10.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -3.6408    9.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -1.5320    9.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -3.2916    8.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.4564    7.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -3.2505    7.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -1.3868    5.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.0386    7.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -3.1442    7.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -4.4272    5.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -3.5701    3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -4.7327    3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -3.0217    4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -1.2601    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -1.9092    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.2819    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.4257    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.8716    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.1677    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.3746    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.5137   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.0531   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.1615   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.4365   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    1.1511   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -0.2848   -3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.9738   -3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    1.8419   -4.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    4.6543   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    6.7641   -2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    6.9603   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    4.5468   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    6.2111   -2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    5.3430   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    3.7598   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    3.6959   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    3.4761   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467    5.9923   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    5.8717   -3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    3.9247   -3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058    5.4061   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    3.2135   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741    4.7276   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226    2.8074   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4544    4.0100   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6532   -1.0167   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34118  1  0
 35119  1  0
 35120  1  0
 36121  1  0
 36122  1  0
 37123  1  0
 37124  1  0
 38125  1  0
 38126  1  0
 39127  1  0
 39128  1  0
 40129  1  0
 40130  1  0
 40131  1  0
 41132  1  0
 41133  1  0
 45134  1  0
 49135  1  0
 51136  1  0
 51137  1  0
 52138  1  1
 54139  1  1
 56140  1  0
 57141  1  0
 59142  1  0
 59143  1  0
 63144  1  0
 64145  1  0
 65146  1  1
 66147  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      32.801  -7.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.007  -8.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.213  -7.496   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.595  -8.532   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.419  -8.532   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.607 -10.604   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      32.569 -10.683   0.000  0.00  0.00           H+0
HETATM    8  P   UNK     0      36.594  -7.853   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      36.594  -9.962   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      39.069  -8.477   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.594  -5.946   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      41.067  -7.798   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      41.067  -9.907   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      43.542  -8.421   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      41.067  -5.892   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      47.200 -12.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.321 -12.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.013 -10.958   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      48.873  -9.722   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      45.235 -10.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      50.330 -14.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      47.189 -14.112   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      45.227  -9.400   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      53.273  -6.313   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      53.273  -7.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.939  -5.543   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      51.939  -8.623   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      50.605  -6.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.605  -7.853   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      51.939  -4.003   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      54.579  -8.403   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.080  -8.532   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.413  -7.762   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.081  -7.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.414  -8.532   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.748  -7.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.082  -8.532   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.415  -7.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.749  -8.532   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.083  -7.762   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.417  -8.532   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.750  -7.762   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.084  -8.532   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.418  -7.762   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.751  -8.532   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.085  -7.762   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      26.085  -6.222   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.601 -10.603   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.934 -11.374   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.268 -10.603   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.602 -11.373   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.935 -10.603   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.269 -11.373   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.603 -11.374   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.937 -10.604   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.270 -11.374   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.604 -11.373   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.938 -10.603   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.271 -11.373   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.605 -10.603   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.939 -11.373   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.272 -10.603   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.606 -11.373   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.940 -10.603   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      28.273 -11.373   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      28.273 -12.914   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   47                                                       
CONECT    6    2   66                                                       
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   20   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   19   17   27                                                  
CONECT   19   18   20                                                       
CONECT   20   16   19   23                                                  
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   20   14                                                       
CONECT   24   25   26                                                       
CONECT   25   24   27   31                                                  
CONECT   26   24   28   30                                                  
CONECT   27   25   29   18                                                  
CONECT   28   26   29                                                       
CONECT   29   27   28                                                       
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   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    5   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67    6                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

COMPND    HMDB0006972
HETATM    1  C1  UNL     1       2.739  -1.509   9.796  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.801  -2.703   9.833  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.666  -2.423   8.844  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.214  -2.250   7.452  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.085  -1.921   6.520  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.911  -2.959   6.489  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.284  -3.675   5.488  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.809  -3.653   4.119  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.290  -2.802   3.773  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.250  -1.811   2.919  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.882  -1.352   2.148  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.645  -1.392   0.639  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.570  -0.611   0.285  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.875  -0.494  -1.186  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.178   0.256  -1.276  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.624   0.592  -2.668  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.607   1.535  -3.326  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.470   2.748  -2.473  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.574   2.721  -1.541  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.179   3.892  -2.543  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.025   5.006  -1.686  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.504   6.245  -2.278  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.207   5.979  -2.799  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.874   5.596  -2.070  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.783   5.479  -0.828  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.235   5.273  -2.634  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.089   4.634  -1.584  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.442   4.207  -1.995  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.386   5.258  -2.471  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.717   4.656  -2.890  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.403   3.972  -1.765  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.705   3.289  -2.157  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.426   2.208  -3.191  1.00  0.00           C  
HETATM   34  C30 UNL     1      -9.634   1.433  -3.595  1.00  0.00           C  
HETATM   35  C31 UNL     1      -9.303   0.346  -4.616  1.00  0.00           C  
HETATM   36  C32 UNL     1      -8.282  -0.603  -4.088  1.00  0.00           C  
HETATM   37  C33 UNL     1      -7.939  -1.750  -5.002  1.00  0.00           C  
HETATM   38  C34 UNL     1      -6.850  -2.622  -4.389  1.00  0.00           C  
HETATM   39  C35 UNL     1      -7.245  -3.179  -3.061  1.00  0.00           C  
HETATM   40  C36 UNL     1      -6.108  -4.025  -2.522  1.00  0.00           C  
HETATM   41  C37 UNL     1       3.233   5.086  -0.814  1.00  0.00           C  
HETATM   42  O5  UNL     1       4.421   5.224  -1.525  1.00  0.00           O  
HETATM   43  P1  UNL     1       5.760   5.244  -0.491  1.00  0.00           P  
HETATM   44  O6  UNL     1       7.007   5.319  -1.337  1.00  0.00           O  
HETATM   45  O7  UNL     1       5.681   6.591   0.496  1.00  0.00           O  
HETATM   46  O8  UNL     1       5.837   3.841   0.451  1.00  0.00           O  
HETATM   47  P2  UNL     1       6.452   2.524  -0.376  1.00  0.00           P  
HETATM   48  O9  UNL     1       5.916   2.401  -1.789  1.00  0.00           O  
HETATM   49  O10 UNL     1       8.135   2.628  -0.409  1.00  0.00           O  
HETATM   50  O11 UNL     1       6.048   1.104   0.485  1.00  0.00           O  
HETATM   51  C38 UNL     1       6.690   0.042  -0.110  1.00  0.00           C  
HETATM   52  C39 UNL     1       6.425  -1.277   0.539  1.00  0.00           C  
HETATM   53  O12 UNL     1       5.091  -1.660   0.546  1.00  0.00           O  
HETATM   54  C40 UNL     1       5.036  -2.998   0.182  1.00  0.00           C  
HETATM   55  N1  UNL     1       3.752  -3.493  -0.135  1.00  0.00           N  
HETATM   56  C41 UNL     1       3.313  -3.783  -1.362  1.00  0.00           C  
HETATM   57  C42 UNL     1       2.049  -4.274  -1.558  1.00  0.00           C  
HETATM   58  C43 UNL     1       1.181  -4.489  -0.497  1.00  0.00           C  
HETATM   59  N2  UNL     1      -0.129  -4.998  -0.682  1.00  0.00           N  
HETATM   60  N3  UNL     1       1.668  -4.182   0.717  1.00  0.00           N  
HETATM   61  C44 UNL     1       2.907  -3.700   0.918  1.00  0.00           C  
HETATM   62  O13 UNL     1       3.241  -3.454   2.109  1.00  0.00           O  
HETATM   63  C45 UNL     1       6.058  -3.042  -0.928  1.00  0.00           C  
HETATM   64  O14 UNL     1       5.801  -2.168  -1.971  1.00  0.00           O  
HETATM   65  C46 UNL     1       7.217  -2.370  -0.156  1.00  0.00           C  
HETATM   66  O15 UNL     1       8.130  -1.877  -1.050  1.00  0.00           O  
HETATM   67  H1  UNL     1       3.512  -1.719   9.042  1.00  0.00           H  
HETATM   68  H2  UNL     1       3.138  -1.342  10.819  1.00  0.00           H  
HETATM   69  H3  UNL     1       2.122  -0.624   9.511  1.00  0.00           H  
HETATM   70  H4  UNL     1       1.335  -2.809  10.822  1.00  0.00           H  
HETATM   71  H5  UNL     1       2.295  -3.641   9.587  1.00  0.00           H  
HETATM   72  H6  UNL     1       0.129  -1.532   9.193  1.00  0.00           H  
HETATM   73  H7  UNL     1       0.002  -3.292   8.910  1.00  0.00           H  
HETATM   74  H8  UNL     1       1.996  -1.456   7.474  1.00  0.00           H  
HETATM   75  H9  UNL     1       1.646  -3.251   7.157  1.00  0.00           H  
HETATM   76  H10 UNL     1       0.373  -1.387   5.630  1.00  0.00           H  
HETATM   77  H11 UNL     1      -0.449  -1.039   7.115  1.00  0.00           H  
HETATM   78  H12 UNL     1      -1.417  -3.144   7.499  1.00  0.00           H  
HETATM   79  H13 UNL     1      -2.109  -4.427   5.755  1.00  0.00           H  
HETATM   80  H14 UNL     1      -1.693  -3.570   3.421  1.00  0.00           H  
HETATM   81  H15 UNL     1      -0.431  -4.733   3.923  1.00  0.00           H  
HETATM   82  H16 UNL     1       1.269  -3.022   4.267  1.00  0.00           H  
HETATM   83  H17 UNL     1       1.201  -1.260   2.774  1.00  0.00           H  
HETATM   84  H18 UNL     1      -1.823  -1.909   2.315  1.00  0.00           H  
HETATM   85  H19 UNL     1      -1.170  -0.282   2.352  1.00  0.00           H  
HETATM   86  H20 UNL     1      -0.634  -2.426   0.321  1.00  0.00           H  
HETATM   87  H21 UNL     1      -1.519  -0.872   0.191  1.00  0.00           H  
HETATM   88  H22 UNL     1       1.453  -1.168   0.718  1.00  0.00           H  
HETATM   89  H23 UNL     1       0.625   0.375   0.794  1.00  0.00           H  
HETATM   90  H24 UNL     1       1.056  -1.514  -1.584  1.00  0.00           H  
HETATM   91  H25 UNL     1       0.067  -0.053  -1.782  1.00  0.00           H  
HETATM   92  H26 UNL     1       2.209   1.162  -0.618  1.00  0.00           H  
HETATM   93  H27 UNL     1       2.960  -0.436  -0.846  1.00  0.00           H  
HETATM   94  H28 UNL     1       3.573   1.151  -2.603  1.00  0.00           H  
HETATM   95  H29 UNL     1       2.705  -0.285  -3.298  1.00  0.00           H  
HETATM   96  H30 UNL     1       0.698   0.974  -3.483  1.00  0.00           H  
HETATM   97  H31 UNL     1       2.036   1.842  -4.286  1.00  0.00           H  
HETATM   98  H32 UNL     1       1.203   4.654  -0.967  1.00  0.00           H  
HETATM   99  H33 UNL     1       2.131   6.764  -2.999  1.00  0.00           H  
HETATM  100  H34 UNL     1       1.321   6.960  -1.426  1.00  0.00           H  
HETATM  101  H35 UNL     1      -2.139   4.547  -3.470  1.00  0.00           H  
HETATM  102  H36 UNL     1      -2.710   6.211  -2.939  1.00  0.00           H  
HETATM  103  H37 UNL     1      -3.222   5.343  -0.710  1.00  0.00           H  
HETATM  104  H38 UNL     1      -2.560   3.760  -1.090  1.00  0.00           H  
HETATM  105  H39 UNL     1      -4.920   3.696  -1.109  1.00  0.00           H  
HETATM  106  H40 UNL     1      -4.333   3.476  -2.834  1.00  0.00           H  
HETATM  107  H41 UNL     1      -5.647   5.992  -1.650  1.00  0.00           H  
HETATM  108  H42 UNL     1      -5.019   5.872  -3.309  1.00  0.00           H  
HETATM  109  H43 UNL     1      -6.481   3.925  -3.676  1.00  0.00           H  
HETATM  110  H44 UNL     1      -7.406   5.406  -3.302  1.00  0.00           H  
HETATM  111  H45 UNL     1      -6.795   3.213  -1.220  1.00  0.00           H  
HETATM  112  H46 UNL     1      -7.674   4.728  -0.992  1.00  0.00           H  
HETATM  113  H47 UNL     1      -9.123   2.807  -1.257  1.00  0.00           H  
HETATM  114  H48 UNL     1      -9.454   4.010  -2.533  1.00  0.00           H  
HETATM  115  H49 UNL     1      -8.045   2.715  -4.102  1.00  0.00           H  
HETATM  116  H50 UNL     1      -7.670   1.536  -2.784  1.00  0.00           H  
HETATM  117  H51 UNL     1     -10.075   0.862  -2.727  1.00  0.00           H  
HETATM  118  H52 UNL     1     -10.444   2.034  -4.007  1.00  0.00           H  
HETATM  119  H53 UNL     1     -10.252  -0.227  -4.796  1.00  0.00           H  
HETATM  120  H54 UNL     1      -9.019   0.814  -5.582  1.00  0.00           H  
HETATM  121  H55 UNL     1      -7.327  -0.019  -3.947  1.00  0.00           H  
HETATM  122  H56 UNL     1      -8.653  -1.017  -3.135  1.00  0.00           H  
HETATM  123  H57 UNL     1      -7.672  -1.459  -6.025  1.00  0.00           H  
HETATM  124  H58 UNL     1      -8.843  -2.422  -5.091  1.00  0.00           H  
HETATM  125  H59 UNL     1      -6.761  -3.500  -5.099  1.00  0.00           H  
HETATM  126  H60 UNL     1      -5.869  -2.135  -4.432  1.00  0.00           H  
HETATM  127  H61 UNL     1      -7.525  -2.435  -2.310  1.00  0.00           H  
HETATM  128  H62 UNL     1      -8.118  -3.847  -3.208  1.00  0.00           H  
HETATM  129  H63 UNL     1      -6.386  -5.107  -2.472  1.00  0.00           H  
HETATM  130  H64 UNL     1      -5.901  -3.719  -1.478  1.00  0.00           H  
HETATM  131  H65 UNL     1      -5.199  -3.985  -3.157  1.00  0.00           H  
HETATM  132  H66 UNL     1       3.299   4.177  -0.140  1.00  0.00           H  
HETATM  133  H67 UNL     1       3.152   5.936  -0.097  1.00  0.00           H  
HETATM  134  H68 UNL     1       5.678   6.304   1.453  1.00  0.00           H  
HETATM  135  H69 UNL     1       8.502   2.341   0.484  1.00  0.00           H  
HETATM  136  H70 UNL     1       6.373  -0.001  -1.186  1.00  0.00           H  
HETATM  137  H71 UNL     1       7.803   0.171  -0.134  1.00  0.00           H  
HETATM  138  H72 UNL     1       6.778  -1.275   1.593  1.00  0.00           H  
HETATM  139  H73 UNL     1       5.451  -3.641   0.997  1.00  0.00           H  
HETATM  140  H74 UNL     1       4.005  -3.608  -2.191  1.00  0.00           H  
HETATM  141  H75 UNL     1       1.739  -4.488  -2.574  1.00  0.00           H  
HETATM  142  H76 UNL     1      -0.432  -5.438  -1.601  1.00  0.00           H  
HETATM  143  H77 UNL     1      -0.879  -4.988   0.038  1.00  0.00           H  
HETATM  144  H78 UNL     1       6.319  -4.037  -1.274  1.00  0.00           H  
HETATM  145  H79 UNL     1       6.050  -2.522  -2.849  1.00  0.00           H  
HETATM  146  H80 UNL     1       7.577  -3.149   0.526  1.00  0.00           H  
HETATM  147  H81 UNL     1       8.308  -2.560  -1.753  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7    7   78
CONECT    7    8   79
CONECT    8    9   80   81
CONECT    9   10   10   82
CONECT   10   11   83
CONECT   11   12   84   85
CONECT   12   13   86   87
CONECT   13   14   88   89
CONECT   14   15   90   91
CONECT   15   16   92   93
CONECT   16   17   94   95
CONECT   17   18   96   97
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   98
CONECT   22   23   99  100
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27  101  102
CONECT   27   28  103  104
CONECT   28   29  105  106
CONECT   29   30  107  108
CONECT   30   31  109  110
CONECT   31   32  111  112
CONECT   32   33  113  114
CONECT   33   34  115  116
CONECT   34   35  117  118
CONECT   35   36  119  120
CONECT   36   37  121  122
CONECT   37   38  123  124
CONECT   38   39  125  126
CONECT   39   40  127  128
CONECT   40  129  130  131
CONECT   41   42  132  133
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  134
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  135
CONECT   50   51
CONECT   51   52  136  137
CONECT   52   53   65  138
CONECT   53   54
CONECT   54   55   63  139
CONECT   55   56   61
CONECT   56   57   57  140
CONECT   57   58  141
CONECT   58   59   60   60
CONECT   59  142  143
CONECT   60   61
CONECT   61   62   62
CONECT   63   64   65  144
CONECT   64  145
CONECT   65   66  146
CONECT   66  147
END

HMDB0006972
     RDKit          3D
CDP-DG(16:0/18:2(9Z,12Z))
147148  0  0  0  0  0  0  0  0999 V2000
    2.7395   -1.5091    9.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -2.7029    9.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -2.4226    8.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -2.2500    7.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -1.9210    6.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -2.9590    6.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -3.6755    5.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -3.6533    4.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -2.8017    3.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.8105    2.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -1.3522    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -1.3918    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.6107    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.4943   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    0.2564   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    0.5916   -2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.5350   -3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    2.7479   -2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    2.7214   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    3.8922   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    5.0057   -1.6859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5040    6.2451   -2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    5.9792   -2.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    5.5965   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    5.4786   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    5.2731   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    4.6337   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    4.2074   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    5.2575   -2.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    4.6560   -2.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4030    3.9716   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    3.2887   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262    2.2081   -3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6339    1.4325   -3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3032    0.3456   -4.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2817   -0.6026   -4.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393   -1.7497   -5.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8505   -2.6217   -4.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2446   -3.1786   -3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078   -4.0245   -2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    5.0856   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    5.2240   -1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    5.2437   -0.4908 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0074    5.3192   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    6.5908    0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373    3.8414    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    2.5238   -0.3757 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9165    2.4006   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    2.6279   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.1036    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.0416   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252   -1.2769    0.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0908   -1.6597    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -2.9976    0.1819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7524   -3.4933   -0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -3.7829   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.2743   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.4888   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -4.9984   -0.6818 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -4.1820    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -3.7001    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.4537    2.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -3.0423   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -2.1683   -1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   -2.3701   -0.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1303   -1.8769   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -1.7189    9.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3421   10.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.6237    9.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -2.8087   10.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -3.6408    9.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -1.5320    9.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -3.2916    8.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.4564    7.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -3.2505    7.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -1.3868    5.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.0386    7.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -3.1442    7.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -4.4272    5.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -3.5701    3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -4.7327    3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -3.0217    4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -1.2601    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -1.9092    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.2819    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.4257    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.8716    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.1677    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.3746    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.5137   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.0531   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.1615   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.4365   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    1.1511   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -0.2848   -3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.9738   -3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    1.8419   -4.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    4.6543   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    6.7641   -2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    6.9603   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    4.5468   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    6.2111   -2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    5.3430   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    3.7598   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    3.6959   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    3.4761   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467    5.9923   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    5.8717   -3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    3.9247   -3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058    5.4061   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    3.2135   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741    4.7276   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226    2.8074   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4544    4.0100   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0448    2.7146   -4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704    1.5360   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0749    0.8625   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4441    2.0337   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2515   -0.2265   -4.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0186    0.8140   -5.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -0.0193   -3.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6532   -1.0167   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6718   -1.4589   -6.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8429   -2.4223   -5.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7608   -3.4998   -5.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688   -2.1346   -4.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5246   -2.4353   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1183   -3.8470   -3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857   -5.1068   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -3.7193   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -3.9855   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    4.1772   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    5.9359   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    6.3045    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.3412    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -0.0009   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    0.1709   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781   -1.2745    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -3.6409    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -3.6085   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -4.4876   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -5.4376   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -4.9875    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.0366   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -2.5225   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768   -3.1494    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076   -2.5604   -1.7529 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
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 21 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 61 62  2  0
 54 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 52  1  0
 61 55  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  0
  5 77  1  0
  6 78  1  0
  7 79  1  0
  8 80  1  0
  8 81  1  0
  9 82  1  0
 10 83  1  0
 11 84  1  0
 11 85  1  0
 12 86  1  0
 12 87  1  0
 13 88  1  0
 13 89  1  0
 14 90  1  0
 14 91  1  0
 15 92  1  0
 15 93  1  0
 16 94  1  0
 16 95  1  0
 17 96  1  0
 17 97  1  0
 21 98  1  1
 22 99  1  0
 22100  1  0
 26101  1  0
 26102  1  0
 27103  1  0
 27104  1  0
 28105  1  0
 28106  1  0
 29107  1  0
 29108  1  0
 30109  1  0
 30110  1  0
 31111  1  0
 31112  1  0
 32113  1  0
 32114  1  0
 33115  1  0
 33116  1  0
 34117  1  0
 34118  1  0
 35119  1  0
 35120  1  0
 36121  1  0
 36122  1  0
 37123  1  0
 37124  1  0
 38125  1  0
 38126  1  0
 39127  1  0
 39128  1  0
 40129  1  0
 40130  1  0
 40131  1  0
 41132  1  0
 41133  1  0
 45134  1  0
 49135  1  0
 51136  1  0
 51137  1  0
 52138  1  1
 54139  1  1
 56140  1  0
 57141  1  0
 59142  1  0
 59143  1  0
 63144  1  0
 64145  1  0
 65146  1  1
 66147  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-CDP	HMDB
1-Palmitoyl-2-linoleoyl-sn-glycero-3-cytidine-5'-diphosphate	HMDB
CDP-DG(16:0/18:2)	HMDB
CDP-DG(16:0/18:2N6)	HMDB
CDP-DG(16:0/18:2W6)	HMDB
CDP-DG(34:2)	HMDB
CDP-Diacylglycerol(16:0/18:2)	HMDB
CDP-Diacylglycerol(16:0/18:2N6)	HMDB
CDP-Diacylglycerol(16:0/18:2W6)	HMDB
CDP-Diacylglycerol(34:2)	HMDB

Chemical Formula

C₄₆H₈₁N₃O₁₅P₂

Average Molecular Weight

978.094

Monoisotopic Molecular Weight

977.514291961

IUPAC Name

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

Traditional Name

{[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C46H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h11,13,17-18,33-34,38-39,43-45,52-53H,3-10,12,14-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b13-11-,18-17-/t38-,39-,43+,44?,45-/m1/s1

InChI Key

SDCBTFIMVHXFSZ-GTSRJJEASA-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

Ontology

Not Available

All Tissues (HMDB: HMDB0006972)

Cellular substructure

Membrane (HMDB: HMDB0006972)
Extracellular (HMDB: HMDB0006972)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Fruit

Tropical fruit

Berry

Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)

Other fruit

Jujube (FooDB: FOOD00388)
Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)

Citrus

Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)

Drupe

Common chokecherry (FooDB: FOOD00562)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)

Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)
Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)

Other vegetable

Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)
Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)

Tuber

Leaf vegetable

Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)

Cabbage

Onion-family vegetable

Shoot vegetable

Stalk vegetable

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Nut

European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)

Pulse

Bean

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pea

Green lentil (FooDB: FOOD00970)

Lentil

Lentils (FooDB: FOOD00098)

Cereal and cereal product

Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)
Pasta (FooDB: FOOD00273)

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Dough

Sourdough (FooDB: FOOD00275)

Gourd

Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)
Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)

Soy

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Soy bean (FooDB: FOOD00085)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Process

Naturally occurring process

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
Water Solubility	0.0045 g/L	ALOGPS
logP	6.52	ALOGPS
logP	9.45	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.52	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	251.65 m³·mol⁻¹	ChemAxon
Polarizability	106.46 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]+	272.878	30932474
DeepCCS	[M-H]-	271.053	30932474
DeepCCS	[M-2H]-	304.4	30932474
DeepCCS	[M+Na]+	278.484	30932474
AllCCS	[M+H]+	307.1	32859911
AllCCS	[M+H-H2O]+	307.6	32859911
AllCCS	[M+NH4]+	306.6	32859911
AllCCS	[M+Na]+	306.5	32859911
AllCCS	[M-H]-	298.2	32859911
AllCCS	[M+Na-2H]-	304.7	32859911
AllCCS	[M+HCOO]-	311.8	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(16:0/18:2(9Z,12Z)) 10V, Positive-QTOF	splash10-03di-0920000101-91c1f5aec13e2af5c5de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 20V, Positive-QTOF	splash10-03di-1920001000-b91b10282cde34849e52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 40V, Positive-QTOF	splash10-03di-3930000000-9260f91debe32e0fe1b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 10V, Negative-QTOF	splash10-0bt9-0690001203-5278055288341344f6d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 20V, Negative-QTOF	splash10-0bt9-5692200201-1f946b602731fa72eaeb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 40V, Negative-QTOF	splash10-0a6r-5921000000-1f07d63834de74cf0586	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 10V, Negative-QTOF	splash10-004i-0000001009-7203d40f299175602148	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 20V, Negative-QTOF	splash10-004l-9071803201-9c6cd3e190cb64c32781	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 40V, Negative-QTOF	splash10-0a4i-8449601102-ba94a59e575252446305	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 10V, Positive-QTOF	splash10-004i-4000010049-24d8c3a9ab4fef9af6e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 20V, Positive-QTOF	splash10-07vi-4000000097-6a02cbb2277d445d8b08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(16:0/18:2(9Z,12Z)) 40V, Positive-QTOF	splash10-01b9-0016900000-2f557c83e6f017c5d2ad	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

All Tissues

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(16:0/16:0/16:0/18:2(9Z,12Z))		Not Available
Cardiolipin Biosynthesis CL(16:0/16:1(9Z)/16:0/18:2(9Z,12Z))		Not Available
Cardiolipin Biosynthesis CL(16:0/18:0/16:0/18:2(9Z,12Z))		Not Available
Cardiolipin Biosynthesis CL(16:0/18:1(11Z)/16:0/18:2(9Z,12Z))		Not Available
Cardiolipin Biosynthesis CL(16:0/18:1(9Z)/16:0/18:2(9Z,12Z))		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024166

KNApSAcK ID

Not Available

Chemspider ID

24765812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477916

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Phosphatidate cytidylyltransferase 2

General function:: Involved in transferase activity, transferring phosphorus-containing groups
Specific function:: Provides CDP-diacylglycerol an important precursor for the synthesis of phosphatidylinositol, phosphatidylglycerol, and cardiolipin.
Gene Name:: CDS2
Uniprot ID:: O95674
Molecular weight:: 51417.5

Enzyme Details

2. Phosphatidate cytidylyltransferase 1

General function:: Involved in transferase activity, transferring phosphorus-containing groups
Specific function:: Provides CDP-diacylglycerol an important precursor for the synthesis of phosphatidylinositol (PtdIns), phosphatidylglycerol, and cardiolipin. Overexpression may amplify cellular signaling responses from cytokines. May also play an important role in the signal transduction mechanism of retina and neural cells.
Gene Name:: CDS1
Uniprot ID:: Q92903
Molecular weight:: 53303.57

Enzyme Details

3. CDP-diacylglycerol--inositol 3-phosphatidyltransferase

General function:: Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:: Catalyzes the biosynthesis of phosphatidylinositol (PtdIns) as well as PtdIns:inositol exchange reaction. May thus act to reduce an excessive cellular PtdIns content. The exchange activity is due to the reverse reaction of PtdIns synthase and is dependent on CMP, which is tightly bound to the enzyme.
Gene Name:: CDIPT
Uniprot ID:: O14735
Molecular weight:: 23538.47

Enzyme Details

4. CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase, mitochondrial

General function:: Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:: Functions in the biosynthesis of the anionic phospholipids phosphatidylglycerol and cardiolipin (By similarity).
Gene Name:: PGS1
Uniprot ID:: Q32NB8
Molecular weight:: 62729.745

Showing metabocard for CDP-DG(16:0/18:2(9Z,12Z)) (HMDB0006972)

MOL for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

3D MOL for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

3D SDF for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

3D-SDF for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

PDB for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

3D PDB for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

SMILES for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

INCHI for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

Structure for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

3D Structure for HMDB0006972 (CDP-DG(16:0/18:2(9Z,12Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes