Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 07:25:29 UTC

Update Date

2022-11-30 19:26:31 UTC

HMDB ID

HMDB0116212

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(i-15:0/i-13:0)

Description

CDP-DG(i-15:0/i-13:0) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol (CDP-DG). CDP-diacylglycerol is an important branchpoint intermediate in eukaryotic phospholipid biosynthesis and could be a key regulatory molecule in phospholipid metabolism. It is a glycerophospholipid in which a cytidine diphosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. CDP-DG(i-15:0/i-13:0), in particular, consists of one chain of isopentadecanoic acid at the C-1 position and one chain of isotridecanoic acid at the C-2 position. Cytidine diphosphate diacylglycerols are rarely noticed in analyses of lipid compositions of tissues, as they are present is such small amounts (perhaps only 0.05% or so of the total phospholipids).

Structure

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

CDP-DG(i-15:0/i-13:0)
  Mrv1652309161722342D          

 61 62  0  0  1  0            999 V2000
   17.4451   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5226   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8306   -6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7371   -5.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0550   -5.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1058   -5.8608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8357   -7.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1017   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -4.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6976   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1119   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9903   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -6.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 48  6  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END

HMDB0116212
     RDKit          3D
CDP-DG(i-15:0/i-13:0)
133134  0  0  0  0  0  0  0  0999 V2000
    1.8716    1.0226    9.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.7145    8.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    0.8727    7.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.7956    7.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.8446    7.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.8655    7.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    2.6624    5.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    3.7846    5.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    3.7569    3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    3.7975    2.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.8868    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    3.9849    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    4.2210   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    3.2229   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    1.9542   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    2.0377   -3.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    0.6984   -1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -0.3224   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.6836   -1.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2724   -2.6566   -2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -2.6105   -3.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.6050   -4.9928 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2666   -2.8132   -5.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -4.9483   -4.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -4.0878   -6.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -2.8582   -6.4684 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7957   -2.4049   -5.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -3.5175   -7.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -1.5239   -7.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -0.3372   -6.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.8397   -7.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3865    0.5987   -7.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.6995   -7.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2414    1.6835   -8.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    2.8252   -7.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.8741   -8.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.7339   -8.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    1.7378   -8.7489 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.6087   -8.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.5834   -8.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.4932   -8.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.6240   -9.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    1.0233  -10.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    0.8874   -8.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2729   -0.4112   -9.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -2.2515   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -3.0391   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -3.2067    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -3.6974   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -2.8545    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -2.6223    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -1.8561    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -1.5905    4.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.8379    4.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.4451    3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -0.4562    3.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.0502    3.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -0.0613    3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.3349    4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.6529    2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.6383   10.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.0943   10.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    0.4550   10.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -0.2841    8.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.0249    7.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    1.7475    7.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.0074    8.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    2.7524    7.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.4377    6.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.8431    7.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.9351    9.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    2.9106    7.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.9088    7.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.7471    5.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891    2.5059    5.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    3.8106    5.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    4.7713    5.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    2.9117    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    4.6711    3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.9286    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    4.7050    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    4.8736    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    3.1243    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    3.1084    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    4.8645    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    4.3839   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    5.2310   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    3.0548   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    3.7060   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    0.0264   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.2436   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -1.9037   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -3.6618   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.2917   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -5.2460   -3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -3.6537   -8.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -0.4363   -5.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -0.1640   -6.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.7912   -6.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    2.6032   -7.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    3.7572   -7.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    3.7936   -8.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    0.9085   -9.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.5799   -8.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    2.6664   -9.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.3459  -11.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.4617   -8.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.5829   -9.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -4.6317    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -3.9880   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -1.9013    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9934   -3.5051    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -3.5499    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.9030    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -0.8912    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -2.4159    3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.0741    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -2.5998    4.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.6388    5.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    0.1706    3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.2657    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -1.8950    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -0.1890    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    0.4208    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -1.9184    3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -1.3687    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.8894    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.2230    4.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    1.3728    4.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.3613    5.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.1463    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.4387    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -1.0687    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 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  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 33 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 19 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 44 31  1  0
 40 34  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 14 88  1  0
 14 89  1  0
 18 90  1  0
 18 91  1  0
 19 92  1  1
 20 93  1  0
 20 94  1  0
 24 95  1  0
 28 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  1
 33100  1  1
 35101  1  0
 36102  1  0
 38103  1  0
 38104  1  0
 42105  1  0
 43106  1  0
 44107  1  1
 45108  1  0
 49109  1  0
 49110  1  0
 50111  1  0
 50112  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 53117  1  0
 53118  1  0
 54119  1  0
 54120  1  0
 55121  1  0
 55122  1  0
 56123  1  0
 56124  1  0
 57125  1  0
 57126  1  0
 58127  1  0
 59128  1  0
 59129  1  0
 59130  1  0
 60131  1  0
 60132  1  0
 60133  1  0
M  END

CDP-DG(i-15:0/i-13:0)
  Mrv1652309161722342D          

 61 62  0  0  1  0            999 V2000
   17.4451   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5226   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8306   -6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7371   -5.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0550   -5.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1058   -5.8608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8357   -7.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1017   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -4.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6976   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1119   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9903   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -6.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 48  6  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0116212

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H73N3O15P2/c1-30(2)21-17-13-9-6-5-7-11-15-19-23-35(44)53-27-32(56-36(45)24-20-16-12-8-10-14-18-22-31(3)4)28-54-59(49,50)58-60(51,52)55-29-33-37(46)38(47)39(57-33)43-26-25-34(41)42-40(43)48/h25-26,30-33,37-39,46-47H,5-24,27-29H2,1-4H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37+,38?,39-/m1/s1

> <INCHI_KEY>
KVZOXXQLNGPCSD-IBIGLQDYSA-N

> <FORMULA>
C40H73N3O15P2

> <MOLECULAR_WEIGHT>
897.978

> <EXACT_MASS>
897.451692659

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
95.6476707099693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
7.463375981333336

> <ALOGPS_LOGS>
-4.62

> <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>
221.70170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(11-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116212
     RDKit          3D
CDP-DG(i-15:0/i-13:0)
133134  0  0  0  0  0  0  0  0999 V2000
    1.8716    1.0226    9.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.7145    8.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    0.8727    7.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.7956    7.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.8446    7.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.8655    7.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    2.6624    5.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    3.7846    5.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    3.7569    3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    3.7975    2.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.8868    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    3.9849    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    4.2210   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    3.2229   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    1.9542   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    2.0377   -3.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    0.6984   -1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -0.3224   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.6836   -1.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2724   -2.6566   -2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -2.6105   -3.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.6050   -4.9928 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2666   -2.8132   -5.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -4.9483   -4.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -4.0878   -6.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -2.8582   -6.4684 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7957   -2.4049   -5.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -3.5175   -7.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -1.5239   -7.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -0.3372   -6.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.8397   -7.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3865    0.5987   -7.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.6995   -7.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2414    1.6835   -8.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    2.8252   -7.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.8741   -8.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.7339   -8.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    1.7378   -8.7489 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.6087   -8.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.5834   -8.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.4932   -8.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.6240   -9.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    1.0233  -10.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    0.8874   -8.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2729   -0.4112   -9.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -2.2515   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -3.0391   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -3.2067    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -3.6974   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -2.8545    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -2.6223    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -1.8561    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -1.5905    4.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.8379    4.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.4451    3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -0.4562    3.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.0502    3.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -0.0613    3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.3349    4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.6529    2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.6383   10.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.0943   10.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    0.4550   10.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -0.2841    8.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.0249    7.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    1.7475    7.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.0074    8.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    2.7524    7.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.4377    6.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.8431    7.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.9351    9.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    2.9106    7.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.9088    7.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.7471    5.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891    2.5059    5.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    3.8106    5.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    4.7713    5.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    2.9117    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    4.6711    3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.9286    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    4.7050    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    4.8736    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    3.1243    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    3.1084    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    4.8645    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    4.3839   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    5.2310   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    3.0548   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    3.7060   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    0.0264   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.2436   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -1.9037   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -3.6618   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.2917   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -5.2460   -3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -3.6537   -8.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -0.4363   -5.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -0.1640   -6.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.7912   -6.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    2.6032   -7.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    3.7572   -7.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    3.7936   -8.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    0.9085   -9.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.5799   -8.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    2.6664   -9.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.3459  -11.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.4617   -8.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.5829   -9.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -4.6317    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -3.9880   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -1.9013    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9934   -3.5051    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -3.5499    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.9030    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -0.8912    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -2.4159    3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.0741    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -2.5998    4.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.6388    5.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    0.1706    3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.2657    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -1.8950    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -0.1890    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    0.4208    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -1.9184    3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -1.3687    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.8894    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.2230    4.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    1.3728    4.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.3613    5.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.1463    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.4387    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -1.0687    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 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  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 33 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 19 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 44 31  1  0
 40 34  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 14 88  1  0
 14 89  1  0
 18 90  1  0
 18 91  1  0
 19 92  1  1
 20 93  1  0
 20 94  1  0
 24 95  1  0
 28 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  1
 33100  1  1
 35101  1  0
 36102  1  0
 38103  1  0
 38104  1  0
 42105  1  0
 43106  1  0
 44107  1  1
 45108  1  0
 49109  1  0
 49110  1  0
 50111  1  0
 50112  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 53117  1  0
 53118  1  0
 54119  1  0
 54120  1  0
 55121  1  0
 55122  1  0
 56123  1  0
 56124  1  0
 57125  1  0
 57126  1  0
 58127  1  0
 59128  1  0
 59129  1  0
 59130  1  0
 60131  1  0
 60132  1  0
 60133  1  0
M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(i-15:0/i-13:0)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         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  -8.624   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      50.368  -6.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.368  -7.853   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      51.702  -4.003   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      54.342  -8.403   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.847  -7.762   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.847  -6.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.514  -8.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.181  -7.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.848  -8.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.515  -7.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.182  -8.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.849  -7.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.516  -8.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.183  -7.762   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.850  -8.533   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.517  -7.762   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.184  -8.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.851  -7.762   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.518  -8.533   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.518  -6.993   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.036 -11.374   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      28.036 -12.814   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      26.703 -10.603   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.370 -11.374   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.037 -10.603   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.704 -11.374   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.038 -10.603   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.705 -11.374   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.372 -10.603   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.372 -12.143   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   32                                                       
CONECT    6    2   48                                                       
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   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    6   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   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   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

COMPND    HMDB0116212
HETATM    1  C1  UNL     1       1.872   1.023   9.830  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.940   0.714   8.343  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.398   0.873   7.962  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.171   1.796   7.555  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.256   1.845   7.992  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.025   2.865   7.265  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.143   2.662   5.760  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.971   3.785   5.178  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.255   3.757   3.738  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.014   3.798   2.848  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.457   3.887   1.400  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.279   3.985   0.469  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.710   4.221  -0.935  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.512   3.223  -1.649  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.893   1.954  -2.016  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.077   2.038  -3.030  1.00  0.00           O  
HETATM   17  O2  UNL     1      -1.064   0.698  -1.442  1.00  0.00           O  
HETATM   18  C16 UNL     1      -0.329  -0.322  -2.093  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.416  -1.684  -1.573  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.272  -2.657  -2.615  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.452  -2.610  -3.785  1.00  0.00           O  
HETATM   22  P1  UNL     1       0.172  -3.605  -4.993  1.00  0.00           P  
HETATM   23  O4  UNL     1       1.267  -2.813  -5.694  1.00  0.00           O  
HETATM   24  O5  UNL     1       0.923  -4.948  -4.298  1.00  0.00           O  
HETATM   25  O6  UNL     1      -1.025  -4.088  -6.102  1.00  0.00           O  
HETATM   26  P2  UNL     1      -2.096  -2.858  -6.468  1.00  0.00           P  
HETATM   27  O7  UNL     1      -2.796  -2.405  -5.184  1.00  0.00           O  
HETATM   28  O8  UNL     1      -3.315  -3.517  -7.443  1.00  0.00           O  
HETATM   29  O9  UNL     1      -1.384  -1.524  -7.173  1.00  0.00           O  
HETATM   30  C19 UNL     1      -1.660  -0.337  -6.486  1.00  0.00           C  
HETATM   31  C20 UNL     1      -1.008   0.840  -7.139  1.00  0.00           C  
HETATM   32  O10 UNL     1       0.386   0.599  -7.141  1.00  0.00           O  
HETATM   33  C21 UNL     1       0.826   1.700  -7.876  1.00  0.00           C  
HETATM   34  N1  UNL     1       2.241   1.683  -8.104  1.00  0.00           N  
HETATM   35  C22 UNL     1       2.934   2.825  -7.947  1.00  0.00           C  
HETATM   36  C23 UNL     1       4.316   2.874  -8.153  1.00  0.00           C  
HETATM   37  C24 UNL     1       4.995   1.734  -8.527  1.00  0.00           C  
HETATM   38  N2  UNL     1       6.409   1.738  -8.749  1.00  0.00           N  
HETATM   39  N3  UNL     1       4.264   0.609  -8.674  1.00  0.00           N  
HETATM   40  C25 UNL     1       2.918   0.583  -8.468  1.00  0.00           C  
HETATM   41  O11 UNL     1       2.273  -0.493  -8.619  1.00  0.00           O  
HETATM   42  C26 UNL     1       0.004   1.624  -9.120  1.00  0.00           C  
HETATM   43  O12 UNL     1       0.613   1.023 -10.193  1.00  0.00           O  
HETATM   44  C27 UNL     1      -1.246   0.887  -8.645  1.00  0.00           C  
HETATM   45  O13 UNL     1      -1.273  -0.411  -9.144  1.00  0.00           O  
HETATM   46  O14 UNL     1      -1.710  -2.251  -1.469  1.00  0.00           O  
HETATM   47  C28 UNL     1      -1.995  -3.039  -0.373  1.00  0.00           C  
HETATM   48  O15 UNL     1      -1.034  -3.207   0.473  1.00  0.00           O  
HETATM   49  C29 UNL     1      -3.291  -3.697  -0.088  1.00  0.00           C  
HETATM   50  C30 UNL     1      -4.168  -2.855   0.840  1.00  0.00           C  
HETATM   51  C31 UNL     1      -3.269  -2.622   2.078  1.00  0.00           C  
HETATM   52  C32 UNL     1      -3.953  -1.856   3.140  1.00  0.00           C  
HETATM   53  C33 UNL     1      -3.232  -1.590   4.409  1.00  0.00           C  
HETATM   54  C34 UNL     1      -1.962  -0.838   4.392  1.00  0.00           C  
HETATM   55  C35 UNL     1      -0.758  -1.445   3.768  1.00  0.00           C  
HETATM   56  C36 UNL     1       0.416  -0.456   3.818  1.00  0.00           C  
HETATM   57  C37 UNL     1       1.636  -1.050   3.166  1.00  0.00           C  
HETATM   58  C38 UNL     1       2.780  -0.061   3.190  1.00  0.00           C  
HETATM   59  C39 UNL     1       3.156   0.335   4.591  1.00  0.00           C  
HETATM   60  C40 UNL     1       4.025  -0.653   2.549  1.00  0.00           C  
HETATM   61  H1  UNL     1       2.754   0.638  10.381  1.00  0.00           H  
HETATM   62  H2  UNL     1       1.782   2.094  10.009  1.00  0.00           H  
HETATM   63  H3  UNL     1       0.991   0.455  10.210  1.00  0.00           H  
HETATM   64  H4  UNL     1       1.613  -0.284   8.072  1.00  0.00           H  
HETATM   65  H5  UNL     1       3.753  -0.025   7.377  1.00  0.00           H  
HETATM   66  H6  UNL     1       3.568   1.748   7.306  1.00  0.00           H  
HETATM   67  H7  UNL     1       4.065   1.007   8.845  1.00  0.00           H  
HETATM   68  H8  UNL     1       1.682   2.752   7.710  1.00  0.00           H  
HETATM   69  H9  UNL     1       1.171   1.438   6.505  1.00  0.00           H  
HETATM   70  H10 UNL     1      -0.740   0.843   7.781  1.00  0.00           H  
HETATM   71  H11 UNL     1      -0.317   1.935   9.099  1.00  0.00           H  
HETATM   72  H12 UNL     1      -2.051   2.911   7.724  1.00  0.00           H  
HETATM   73  H13 UNL     1      -0.622   3.909   7.393  1.00  0.00           H  
HETATM   74  H14 UNL     1      -1.757   1.747   5.645  1.00  0.00           H  
HETATM   75  H15 UNL     1      -0.189   2.506   5.272  1.00  0.00           H  
HETATM   76  H16 UNL     1      -2.982   3.811   5.704  1.00  0.00           H  
HETATM   77  H17 UNL     1      -1.518   4.771   5.494  1.00  0.00           H  
HETATM   78  H18 UNL     1      -2.919   2.912   3.435  1.00  0.00           H  
HETATM   79  H19 UNL     1      -2.859   4.671   3.484  1.00  0.00           H  
HETATM   80  H20 UNL     1      -0.355   2.929   3.030  1.00  0.00           H  
HETATM   81  H21 UNL     1      -0.447   4.705   3.132  1.00  0.00           H  
HETATM   82  H22 UNL     1      -1.997   4.874   1.312  1.00  0.00           H  
HETATM   83  H23 UNL     1      -2.189   3.124   1.133  1.00  0.00           H  
HETATM   84  H24 UNL     1       0.399   3.108   0.548  1.00  0.00           H  
HETATM   85  H25 UNL     1       0.317   4.865   0.784  1.00  0.00           H  
HETATM   86  H26 UNL     1       0.234   4.384  -1.545  1.00  0.00           H  
HETATM   87  H27 UNL     1      -1.199   5.231  -0.958  1.00  0.00           H  
HETATM   88  H28 UNL     1      -2.525   3.055  -1.168  1.00  0.00           H  
HETATM   89  H29 UNL     1      -1.821   3.706  -2.637  1.00  0.00           H  
HETATM   90  H30 UNL     1       0.742   0.026  -2.041  1.00  0.00           H  
HETATM   91  H31 UNL     1      -0.565  -0.244  -3.188  1.00  0.00           H  
HETATM   92  H32 UNL     1       0.147  -1.904  -0.656  1.00  0.00           H  
HETATM   93  H33 UNL     1       0.353  -3.662  -2.166  1.00  0.00           H  
HETATM   94  H34 UNL     1       1.298  -2.292  -2.804  1.00  0.00           H  
HETATM   95  H35 UNL     1       0.510  -5.246  -3.456  1.00  0.00           H  
HETATM   96  H36 UNL     1      -3.030  -3.654  -8.379  1.00  0.00           H  
HETATM   97  H37 UNL     1      -1.225  -0.436  -5.474  1.00  0.00           H  
HETATM   98  H38 UNL     1      -2.750  -0.164  -6.403  1.00  0.00           H  
HETATM   99  H39 UNL     1      -1.202   1.791  -6.645  1.00  0.00           H  
HETATM  100  H40 UNL     1       0.495   2.603  -7.310  1.00  0.00           H  
HETATM  101  H41 UNL     1       2.457   3.757  -7.653  1.00  0.00           H  
HETATM  102  H42 UNL     1       4.874   3.794  -8.027  1.00  0.00           H  
HETATM  103  H43 UNL     1       6.908   0.909  -9.132  1.00  0.00           H  
HETATM  104  H44 UNL     1       6.944   2.580  -8.525  1.00  0.00           H  
HETATM  105  H45 UNL     1      -0.326   2.666  -9.407  1.00  0.00           H  
HETATM  106  H46 UNL     1       0.131   1.346 -11.018  1.00  0.00           H  
HETATM  107  H47 UNL     1      -2.155   1.462  -8.846  1.00  0.00           H  
HETATM  108  H48 UNL     1      -2.184  -0.583  -9.505  1.00  0.00           H  
HETATM  109  H49 UNL     1      -3.074  -4.632   0.492  1.00  0.00           H  
HETATM  110  H50 UNL     1      -3.823  -3.988  -1.010  1.00  0.00           H  
HETATM  111  H51 UNL     1      -4.481  -1.901   0.388  1.00  0.00           H  
HETATM  112  H52 UNL     1      -4.993  -3.505   1.177  1.00  0.00           H  
HETATM  113  H53 UNL     1      -2.817  -3.550   2.399  1.00  0.00           H  
HETATM  114  H54 UNL     1      -2.496  -1.903   1.626  1.00  0.00           H  
HETATM  115  H55 UNL     1      -4.317  -0.891   2.663  1.00  0.00           H  
HETATM  116  H56 UNL     1      -4.899  -2.416   3.441  1.00  0.00           H  
HETATM  117  H57 UNL     1      -4.002  -1.074   5.087  1.00  0.00           H  
HETATM  118  H58 UNL     1      -3.114  -2.600   4.914  1.00  0.00           H  
HETATM  119  H59 UNL     1      -1.691  -0.639   5.466  1.00  0.00           H  
HETATM  120  H60 UNL     1      -2.199   0.171   3.929  1.00  0.00           H  
HETATM  121  H61 UNL     1      -0.437  -2.266   4.513  1.00  0.00           H  
HETATM  122  H62 UNL     1      -0.819  -1.895   2.811  1.00  0.00           H  
HETATM  123  H63 UNL     1       0.655  -0.189   4.844  1.00  0.00           H  
HETATM  124  H64 UNL     1       0.103   0.421   3.230  1.00  0.00           H  
HETATM  125  H65 UNL     1       1.977  -1.918   3.774  1.00  0.00           H  
HETATM  126  H66 UNL     1       1.447  -1.369   2.120  1.00  0.00           H  
HETATM  127  H67 UNL     1       2.487   0.889   2.650  1.00  0.00           H  
HETATM  128  H68 UNL     1       4.257   0.223   4.789  1.00  0.00           H  
HETATM  129  H69 UNL     1       2.841   1.373   4.807  1.00  0.00           H  
HETATM  130  H70 UNL     1       2.629  -0.361   5.307  1.00  0.00           H  
HETATM  131  H71 UNL     1       4.486   0.146   1.925  1.00  0.00           H  
HETATM  132  H72 UNL     1       3.670  -1.439   1.837  1.00  0.00           H  
HETATM  133  H73 UNL     1       4.733  -1.069   3.282  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    4   64
CONECT    3   65   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   90   91
CONECT   19   20   46   92
CONECT   20   21   93   94
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   95
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   96
CONECT   29   30
CONECT   30   31   97   98
CONECT   31   32   44   99
CONECT   32   33
CONECT   33   34   42  100
CONECT   34   35   40
CONECT   35   36   36  101
CONECT   36   37  102
CONECT   37   38   39   39
CONECT   38  103  104
CONECT   39   40
CONECT   40   41   41
CONECT   42   43   44  105
CONECT   43  106
CONECT   44   45  107
CONECT   45  108
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  109  110
CONECT   50   51  111  112
CONECT   51   52  113  114
CONECT   52   53  115  116
CONECT   53   54  117  118
CONECT   54   55  119  120
CONECT   55   56  121  122
CONECT   56   57  123  124
CONECT   57   58  125  126
CONECT   58   59   60  127
CONECT   59  128  129  130
CONECT   60  131  132  133
END

HMDB0116212
     RDKit          3D
CDP-DG(i-15:0/i-13:0)
133134  0  0  0  0  0  0  0  0999 V2000
    1.8716    1.0226    9.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.7145    8.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    0.8727    7.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.7956    7.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.8446    7.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.8655    7.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    2.6624    5.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    3.7846    5.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    3.7569    3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    3.7975    2.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.8868    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    3.9849    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    4.2210   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    3.2229   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    1.9542   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    2.0377   -3.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    0.6984   -1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -0.3224   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.6836   -1.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2724   -2.6566   -2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -2.6105   -3.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.6050   -4.9928 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2666   -2.8132   -5.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -4.9483   -4.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -4.0878   -6.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -2.8582   -6.4684 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7957   -2.4049   -5.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -3.5175   -7.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -1.5239   -7.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -0.3372   -6.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.8397   -7.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3865    0.5987   -7.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.6995   -7.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2414    1.6835   -8.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    2.8252   -7.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.8741   -8.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.7339   -8.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    1.7378   -8.7489 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.6087   -8.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.5834   -8.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.4932   -8.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.6240   -9.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    1.0233  -10.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    0.8874   -8.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2729   -0.4112   -9.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -2.2515   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -3.0391   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -3.2067    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -3.6974   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -2.8545    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -2.6223    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -1.8561    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -1.5905    4.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.8379    4.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.4451    3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -0.4562    3.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.0502    3.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -0.0613    3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.3349    4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.6529    2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.6383   10.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.0943   10.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    0.4550   10.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -0.2841    8.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.0249    7.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    1.7475    7.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.0074    8.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    2.7524    7.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.4377    6.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.8431    7.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.9351    9.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    2.9106    7.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.9088    7.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.7471    5.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891    2.5059    5.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    3.8106    5.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    4.7713    5.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    2.9117    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    4.6711    3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.9286    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    4.7050    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    4.8736    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    3.1243    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    3.1084    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    4.8645    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    4.3839   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    5.2310   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    3.0548   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    3.7060   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    0.0264   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.2436   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -1.9037   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -3.6618   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.2917   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -5.2460   -3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -3.6537   -8.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -0.4363   -5.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -0.1640   -6.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.7912   -6.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    2.6032   -7.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    3.7572   -7.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    3.7936   -8.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    0.9085   -9.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.5799   -8.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    2.6664   -9.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.3459  -11.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.4617   -8.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.5829   -9.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -4.6317    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -3.9880   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -1.9013    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9934   -3.5051    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -3.5499    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.9030    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -0.8912    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -2.4159    3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.0741    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -2.5998    4.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.6388    5.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    0.1706    3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.2657    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -1.8950    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -0.1890    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    0.4208    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -1.9184    3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -1.3687    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.8894    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.2230    4.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    1.3728    4.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.3613    5.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.1463    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.4387    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -1.0687    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 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  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 33 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 19 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 44 31  1  0
 40 34  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 14 88  1  0
 14 89  1  0
 18 90  1  0
 18 91  1  0
 19 92  1  1
 20 93  1  0
 20 94  1  0
 24 95  1  0
 28 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  1
 33100  1  1
 35101  1  0
 36102  1  0
 38103  1  0
 38104  1  0
 42105  1  0
 43106  1  0
 44107  1  1
 45108  1  0
 49109  1  0
 49110  1  0
 50111  1  0
 50112  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 53117  1  0
 53118  1  0
 54119  1  0
 54120  1  0
 55121  1  0
 55122  1  0
 56123  1  0
 56124  1  0
 57125  1  0
 57126  1  0
 58127  1  0
 59128  1  0
 59129  1  0
 59130  1  0
 60131  1  0
 60132  1  0
 60133  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-isopentadecanoyl-2-isotridecanoyl-sn-glycero-3-CDP	SMPDB, HMDB
1-isopentadecanoyl-2-isotridecanoyl-sn-glycero-3-cytidine-5'-diphosphate	SMPDB, HMDB
CDP-DG(i-15:0/i-13:0)	SMPDB
CDP-DG(28:0)	SMPDB, HMDB
CDP-diacylglycerol(i-15:0/i-13:0)	SMPDB, HMDB
CDP-diacylglycerol(28:0)	SMPDB, HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinate	Generator, HMDB

Chemical Formula

C₄₀H₇₃N₃O₁₅P₂

Average Molecular Weight

897.978

Monoisotopic Molecular Weight

897.451692659

IUPAC Name

{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

Traditional Name

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(11-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H73N3O15P2/c1-30(2)21-17-13-9-6-5-7-11-15-19-23-35(44)53-27-32(56-36(45)24-20-16-12-8-10-14-18-22-31(3)4)28-54-59(49,50)58-60(51,52)55-29-33-37(46)38(47)39(57-33)43-26-25-34(41)42-40(43)48/h25-26,30-33,37-39,46-47H,5-24,27-29H2,1-4H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37+,38?,39-/m1/s1

InChI Key

KVZOXXQLNGPCSD-IBIGLQDYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

CDP-glycerols

Direct Parent

CDP-diacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/i-15:0/i-13:0) (PathBank: SMP0043490)
Cardiolipin Biosynthesis CL(a-13:0/a-13:0/i-15:0/i-13:0) (PathBank: SMP0043812)
Cardiolipin Biosynthesis CL(a-13:0/a-15:0/i-15:0/i-13:0) (PathBank: SMP0044135)
Cardiolipin Biosynthesis CL(a-13:0/a-17:0/i-15:0/i-13:0) (PathBank: SMP0044456)
Cardiolipin Biosynthesis CL(a-13:0/a-21:0/i-15:0/i-13:0) (PathBank: SMP0044780)
Cardiolipin Biosynthesis CL(a-13:0/a-25:0/i-15:0/i-13:0) (PathBank: SMP0045103)
Cardiolipin Biosynthesis CL(a-13:0/i-12:0/i-15:0/i-13:0) (PathBank: SMP0045425)
Cardiolipin Biosynthesis CL(a-13:0/i-13:0/i-15:0/i-13:0) (PathBank: SMP0045745)
Cardiolipin Biosynthesis CL(a-13:0/i-14:0/i-15:0/i-13:0) (PathBank: SMP0046067)
Cardiolipin Biosynthesis CL(a-13:0/i-15:0/i-15:0/i-13:0) (PathBank: SMP0046391)
Cardiolipin Biosynthesis CL(a-13:0/i-16:0/i-15:0/i-13:0) (PathBank: SMP0046713)
Cardiolipin Biosynthesis CL(a-13:0/i-17:0/i-15:0/i-13:0) (PathBank: SMP0047037)
Cardiolipin Biosynthesis CL(a-13:0/i-18:0/i-15:0/i-13:0) (PathBank: SMP0047358)
Cardiolipin Biosynthesis CL(a-13:0/i-19:0/i-15:0/i-13:0) (PathBank: SMP0047682)
Cardiolipin Biosynthesis CL(a-13:0/i-20:0/i-15:0/i-13:0) (PathBank: SMP0048003)
Cardiolipin Biosynthesis CL(a-13:0/i-21:0/i-15:0/i-13:0) (PathBank: SMP0048323)
Cardiolipin Biosynthesis CL(a-13:0/i-22:0/i-15:0/i-13:0) (PathBank: SMP0048646)
Cardiolipin Biosynthesis CL(a-13:0/i-24:0/i-15:0/i-13:0) (PathBank: SMP0048968)
Cardiolipin Biosynthesis CL(i-12:0/18:2(9Z,11Z)/i-15:0/i-13:0) (PathBank: SMP0049291)
Cardiolipin Biosynthesis CL(i-12:0/a-13:0/i-15:0/i-13:0) (PathBank: SMP0049614)
Cardiolipin Biosynthesis CL(i-12:0/a-15:0/i-15:0/i-13:0) (PathBank: SMP0049936)
Cardiolipin Biosynthesis CL(i-12:0/a-17:0/i-15:0/i-13:0) (PathBank: SMP0050260)
Cardiolipin Biosynthesis CL(i-12:0/a-21:0/i-15:0/i-13:0) (PathBank: SMP0050582)
Cardiolipin Biosynthesis CL(i-12:0/a-25:0/i-15:0/i-13:0) (PathBank: SMP0050906)
Cardiolipin Biosynthesis CL(i-12:0/i-12:0/i-15:0/i-13:0) (PathBank: SMP0051231)
Cardiolipin Biosynthesis CL(i-12:0/i-13:0/i-15:0/i-13:0) (PathBank: SMP0051555)
Cardiolipin Biosynthesis CL(i-12:0/i-14:0/i-15:0/i-13:0) (PathBank: SMP0051878)
Cardiolipin Biosynthesis CL(i-12:0/i-15:0/i-15:0/i-13:0) (PathBank: SMP0052201)
Cardiolipin Biosynthesis CL(i-12:0/i-16:0/i-15:0/i-13:0) (PathBank: SMP0052523)
Cardiolipin Biosynthesis CL(i-12:0/i-17:0/i-15:0/i-13:0) (PathBank: SMP0052847)
Cardiolipin Biosynthesis CL(i-12:0/i-18:0/i-15:0/i-13:0) (PathBank: SMP0053170)
Cardiolipin Biosynthesis CL(i-12:0/i-19:0/i-15:0/i-13:0) (PathBank: SMP0053493)
Cardiolipin Biosynthesis CL(i-12:0/i-20:0/i-15:0/i-13:0) (PathBank: SMP0053815)
Cardiolipin Biosynthesis CL(i-12:0/i-21:0/i-15:0/i-13:0) (PathBank: SMP0054140)
Cardiolipin Biosynthesis CL(i-12:0/i-22:0/i-15:0/i-13:0) (PathBank: SMP0054462)
Cardiolipin Biosynthesis CL(i-12:0/i-24:0/i-15:0/i-13:0) (PathBank: SMP0054783)
Cardiolipin Biosynthesis CL(i-13:0/18:2(9Z,11Z)/i-15:0/i-13:0) (PathBank: SMP0055107)
Cardiolipin Biosynthesis CL(i-13:0/a-13:0/i-15:0/i-13:0) (PathBank: SMP0055432)
Cardiolipin Biosynthesis CL(i-13:0/a-15:0/i-15:0/i-13:0) (PathBank: SMP0055755)
Cardiolipin Biosynthesis CL(i-13:0/a-17:0/i-15:0/i-13:0) (PathBank: SMP0056079)
Cardiolipin Biosynthesis CL(i-13:0/a-21:0/i-15:0/i-13:0) (PathBank: SMP0056403)
Cardiolipin Biosynthesis CL(i-13:0/a-25:0/i-15:0/i-13:0) (PathBank: SMP0056730)
Cardiolipin Biosynthesis CL(i-13:0/i-12:0/i-15:0/i-13:0) (PathBank: SMP0057053)
Cardiolipin Biosynthesis CL(i-13:0/i-13:0/i-15:0/i-13:0) (PathBank: SMP0057375)
Cardiolipin Biosynthesis CL(i-13:0/i-14:0/i-15:0/i-13:0) (PathBank: SMP0057708)
Cardiolipin Biosynthesis CL(i-13:0/i-15:0/i-15:0/i-13:0) (PathBank: SMP0058032)
Cardiolipin Biosynthesis CL(i-13:0/i-16:0/i-15:0/i-13:0) (PathBank: SMP0058354)
Cardiolipin Biosynthesis CL(i-13:0/i-17:0/i-15:0/i-13:0) (PathBank: SMP0058675)
Cardiolipin Biosynthesis CL(i-13:0/i-18:0/i-15:0/i-13:0) (PathBank: SMP0059018)
Cardiolipin Biosynthesis CL(i-13:0/i-19:0/i-15:0/i-13:0) (PathBank: SMP0059348)
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-15:0/i-13:0) (PathBank: SMP0059673)
Cardiolipin Biosynthesis CL(i-13:0/i-21:0/i-15:0/i-13:0) (PathBank: SMP0060010)
Cardiolipin Biosynthesis CL(i-13:0/i-22:0/i-15:0/i-13:0) (PathBank: SMP0060348)
Cardiolipin Biosynthesis CL(i-13:0/i-24:0/i-15:0/i-13:0) (PathBank: SMP0060670)
Cardiolipin Biosynthesis CL(i-14:0/a-13:0/i-15:0/i-13:0) (PathBank: SMP0060999)
Cardiolipin Biosynthesis CL(i-14:0/a-15:0/i-15:0/i-13:0) (PathBank: SMP0061324)
Cardiolipin Biosynthesis CL(i-14:0/a-17:0/i-15:0/i-13:0) (PathBank: SMP0061597)
Cardiolipin Biosynthesis CL(i-14:0/i-12:0/i-15:0/i-13:0) (PathBank: SMP0061815)
Cardiolipin Biosynthesis CL(i-14:0/i-13:0/i-15:0/i-13:0) (PathBank: SMP0062138)
Cardiolipin Biosynthesis CL(i-14:0/i-14:0/i-15:0/i-13:0) (PathBank: SMP0062461)
Cardiolipin Biosynthesis CL(i-14:0/i-15:0/i-15:0/i-13:0) (PathBank: SMP0062789)
Cardiolipin Biosynthesis CL(i-14:0/i-16:0/i-15:0/i-13:0) (PathBank: SMP0063124)
Cardiolipin Biosynthesis CL(i-14:0/i-17:0/i-15:0/i-13:0) (PathBank: SMP0063397)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.65	ALOGPS
logP	7.46	ChemAxon
logS	-4.6	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	36	ChemAxon
Refractivity	221.7 m³·mol⁻¹	ChemAxon
Polarizability	95.65 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]+	262.291	30932474
DeepCCS	[M-H]-	260.466	30932474
DeepCCS	[M-2H]-	294.11	30932474
DeepCCS	[M+Na]+	267.897	30932474
AllCCS	[M+H]+	288.8	32859911
AllCCS	[M+H-H2O]+	289.1	32859911
AllCCS	[M+NH4]+	288.4	32859911
AllCCS	[M+Na]+	288.3	32859911
AllCCS	[M-H]-	281.7	32859911
AllCCS	[M+Na-2H]-	288.1	32859911
AllCCS	[M+HCOO]-	295.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CDP-DG(i-15:0/i-13:0)	[H][C@@](COC(=O)CCCCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCC(C)C	5657.7	Standard polar	33892256
CDP-DG(i-15:0/i-13:0)	[H][C@@](COC(=O)CCCCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCC(C)C	5286.4	Standard non polar	33892256
CDP-DG(i-15:0/i-13:0)	[H][C@@](COC(=O)CCCCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCC(C)C	6208.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CDP-DG(i-15:0/i-13:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 10V, Positive-QTOF	splash10-03di-0910001010-3927137224f82159180c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 20V, Positive-QTOF	splash10-03di-1910000000-c13cb5a5dc7b27ab2869	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 40V, Positive-QTOF	splash10-03di-3910000000-f9ec49283a299f78b1b9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 10V, Negative-QTOF	splash10-08mm-0890002030-795ce111196196ec485e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 20V, Negative-QTOF	splash10-0ir3-5982302010-393e22af6623d45d7809	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 40V, Negative-QTOF	splash10-0bvl-5921000000-d6f392e000b8510b42ea	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 10V, Positive-QTOF	splash10-0002-1000100190-ba0624c6430daf919411	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 20V, Positive-QTOF	splash10-0w93-4000000490-dc01f4d43ca4d1447a46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 40V, Positive-QTOF	splash10-0udi-0129100000-5a15bc9e3be1c6d56da3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 10V, Negative-QTOF	splash10-0002-0000001090-40981ec8c6bbc60b2087	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 20V, Negative-QTOF	splash10-004m-9230612010-7d3e5e636c4868541cf1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-15:0/i-13:0) 40V, Negative-QTOF	splash10-0a7i-6729504020-1dbd5055c48e56847c41	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

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