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Showing metabocard for CDP-DG(i-12:0/i-15:0) (HMDB0116160)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 07:16:29 UTC
Update Date2022-11-30 19:26:29 UTC
HMDB IDHMDB0116160
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(i-12:0/i-15:0)
DescriptionCDP-DG(i-12:0/i-15:0) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol (CDP-DG). CDP-diacylglycerol is an important branchpoint intermediate in eukaryotic phospholipid biosynthesis and could be a key regulatory molecule in phospholipid metabolism. It is a glycerophospholipid in which a cytidine diphosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. CDP-DG(i-12:0/i-15:0), in particular, consists of one chain of isododecanoic acid at the C-1 position and one chain of isopentadecanoic 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
Data?1563873680
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116160 (CDP-DG(i-12:0/i-15:0))

CDP-DG(i-12:0/i-15:0)
  Mrv1652309161722302D          

 60 61  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
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   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0116160 (CDP-DG(i-12:0/i-15:0))

HMDB0116160
     RDKit          3D
CDP-DG(i-12:0/i-15:0)
130131  0  0  0  0  0  0  0  0999 V2000
   -5.1135   -1.4139   -2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -0.6486   -3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1181   -0.1420   -3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160    0.6053   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.2936   -4.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    1.3814   -5.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    2.5065   -4.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    3.4016   -3.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    4.6224   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    4.4814   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7460    3.6404    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    2.9550    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    1.8336    0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    3.5171    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    2.9561    0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5477    3.1012    1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    2.5628    2.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367    2.8756    3.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.7591    3.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1477   -1.8426   -2.0036 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2096   -1.5325   -2.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.6503    0.4666   -3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0241    2.7323   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    4.9882    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8615    4.7463    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1181    0.2452    5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    0.5769    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -1.8196    5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048   -1.4991    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -1.8539    4.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -1.5483    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -4.0268    4.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -3.4740    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -3.8200    3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -3.4872    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1110    3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -5.7752    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -7.1109    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -5.1294    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -5.7197    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -6.8577    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -5.1583   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -6.2238   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -4.5894   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    4.6659   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    3.1360   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    6.0224   -3.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -0.4779   -5.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -1.6100   -3.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.1387   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -2.9376   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070   -3.2134   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    0.2141    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006    0.7739    2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -1.3647    5.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266   -0.3881    4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -3.0717   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -0.3387   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -2.0095   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    0.2737   -1.8232 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
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 31 32  1  0
 31 33  1  0
 18 34  1  0
 34 35  1  0
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 45121  1  1
 47122  1  1
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 50124  1  0
 52125  1  0
 52126  1  0
 56127  1  0
 57128  1  0
 58129  1  6
 59130  1  0
M  END
Download

3D SDF for HMDB0116160 (CDP-DG(i-12:0/i-15:0))

CDP-DG(i-12:0/i-15:0)
  Mrv1652309161722302D          

 60 61  0  0  1  0            999 V2000
   17.4451   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5226   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8306   -6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7371   -5.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0550   -5.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1058   -5.8608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8357   -7.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1017   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -4.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6976   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1119   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9903   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -4.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -6.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45  6  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0116160

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H71N3O15P2/c1-29(2)20-16-12-8-6-5-7-9-15-19-23-35(44)55-31(26-52-34(43)22-18-14-11-10-13-17-21-30(3)4)27-53-58(48,49)57-59(50,51)54-28-32-36(45)37(46)38(56-32)42-25-24-33(40)41-39(42)47/h24-25,29-32,36-38,45-46H,5-23,26-28H2,1-4H3,(H,48,49)(H,50,51)(H2,40,41,47)/t31-,32-,36+,37?,38-/m1/s1

> <INCHI_KEY>
KIOGEXBWLNSBAQ-YPOSWXDASA-N

> <FORMULA>
C39H71N3O15P2

> <MOLECULAR_WEIGHT>
883.951

> <EXACT_MASS>
883.436042594

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
94.66576454641915

> <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-[(13-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
7.018807316333335

> <ALOGPS_LOGS>
-4.40

> <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>
217.10070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-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-[(13-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0116160 (CDP-DG(i-12:0/i-15:0))

HMDB0116160
     RDKit          3D
CDP-DG(i-12:0/i-15:0)
130131  0  0  0  0  0  0  0  0999 V2000
   -5.1135   -1.4139   -2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -0.6486   -3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1181   -0.1420   -3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160    0.6053   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.2936   -4.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    1.3814   -5.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    2.5065   -4.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    3.4016   -3.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    4.6224   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    4.4814   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    3.8186   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    3.9330    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    3.3859    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    3.6404    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    2.9550    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    1.8336    0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    3.5171    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    2.9561    0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0116160 (CDP-DG(i-12:0/i-15:0))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(i-12:0/i-15:0)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
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HETATM   51  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.038 -10.603   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.705 -11.374   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.372 -10.603   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.039 -11.374   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.706 -10.603   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.706 -12.143   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   32                                                       
CONECT    6    2   45                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12   23                                                       
CONECT   15   12                                                            
CONECT   16   17   22   20                                                  
CONECT   17   16   18   21                                                  
CONECT   18   19   17   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16   23                                                  
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   14   20                                                       
CONECT   24   25   26                                                       
CONECT   25   24   27   31                                                  
CONECT   26   24   28   30                                                  
CONECT   27   18   25   29                                                  
CONECT   28   26   29                                                       
CONECT   29   27   28                                                       
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32    5   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    6   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END
Download

3D PDB for HMDB0116160 (CDP-DG(i-12:0/i-15:0))

COMPND    HMDB0116160
HETATM    1  C1  UNL     1      -5.113  -1.414  -2.623  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.780  -0.649  -3.721  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.118  -0.142  -3.178  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.016   0.605  -4.129  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.647   0.294  -4.606  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.803   1.381  -5.113  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.324   2.506  -4.327  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.278   3.402  -3.624  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.612   4.622  -3.051  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.544   4.481  -2.072  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.838   3.819  -0.761  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.530   3.933   0.036  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.609   3.386   1.421  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.746   3.640   2.100  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.865   2.955   1.455  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.702   1.834   0.915  1.00  0.00           O  
HETATM   17  O2  UNL     1       3.130   3.517   1.415  1.00  0.00           O  
HETATM   18  C16 UNL     1       4.266   2.956   0.848  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.548   3.101   1.579  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.586   2.563   2.848  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.837   2.876   3.945  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.972   3.759   3.854  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.054   2.163   5.252  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.204   0.680   5.016  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.969   0.082   4.391  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.219  -1.395   4.175  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.974  -1.998   3.572  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.206  -3.502   3.316  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.940  -4.035   2.740  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.881  -5.482   2.426  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.854  -6.003   1.427  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.298  -5.882   1.757  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.572  -5.453   0.031  1.00  0.00           C  
HETATM   34  C30 UNL     1       4.452   3.589  -0.592  1.00  0.00           C  
HETATM   35  O5  UNL     1       3.314   3.257  -1.300  1.00  0.00           O  
HETATM   36  P1  UNL     1       3.278   3.796  -2.880  1.00  0.00           P  
HETATM   37  O6  UNL     1       4.676   4.076  -3.400  1.00  0.00           O  
HETATM   38  O7  UNL     1       2.400   5.234  -2.954  1.00  0.00           O  
HETATM   39  O8  UNL     1       2.512   2.671  -3.895  1.00  0.00           O  
HETATM   40  P2  UNL     1       3.140   1.104  -3.600  1.00  0.00           P  
HETATM   41  O9  UNL     1       4.363   1.251  -2.736  1.00  0.00           O  
HETATM   42  O10 UNL     1       3.582   0.464  -5.078  1.00  0.00           O  
HETATM   43  O11 UNL     1       1.937   0.228  -2.828  1.00  0.00           O  
HETATM   44  C31 UNL     1       2.254  -1.114  -2.675  1.00  0.00           C  
HETATM   45  C32 UNL     1       1.148  -1.843  -2.004  1.00  0.00           C  
HETATM   46  O12 UNL     1       0.848  -1.375  -0.699  1.00  0.00           O  
HETATM   47  C33 UNL     1      -0.253  -2.168  -0.380  1.00  0.00           C  
HETATM   48  N1  UNL     1      -0.986  -1.805   0.780  1.00  0.00           N  
HETATM   49  C34 UNL     1      -1.363  -0.556   1.104  1.00  0.00           C  
HETATM   50  C35 UNL     1      -2.092  -0.231   2.206  1.00  0.00           C  
HETATM   51  C36 UNL     1      -2.485  -1.243   3.072  1.00  0.00           C  
HETATM   52  N2  UNL     1      -3.263  -0.969   4.250  1.00  0.00           N  
HETATM   53  N3  UNL     1      -2.109  -2.494   2.753  1.00  0.00           N  
HETATM   54  C37 UNL     1      -1.388  -2.779   1.653  1.00  0.00           C  
HETATM   55  O13 UNL     1      -1.066  -3.951   1.403  1.00  0.00           O  
HETATM   56  C38 UNL     1      -1.141  -2.097  -1.640  1.00  0.00           C  
HETATM   57  O14 UNL     1      -2.169  -1.226  -1.285  1.00  0.00           O  
HETATM   58  C39 UNL     1      -0.210  -1.533  -2.649  1.00  0.00           C  
HETATM   59  O15 UNL     1      -0.253  -0.141  -2.728  1.00  0.00           O  
HETATM   60  H1  UNL     1      -4.171  -1.902  -2.954  1.00  0.00           H  
HETATM   61  H2  UNL     1      -4.915  -0.758  -1.759  1.00  0.00           H  
HETATM   62  H3  UNL     1      -5.830  -2.217  -2.287  1.00  0.00           H  
HETATM   63  H4  UNL     1      -5.933  -1.302  -4.601  1.00  0.00           H  
HETATM   64  H5  UNL     1      -7.650   0.467  -3.931  1.00  0.00           H  
HETATM   65  H6  UNL     1      -7.709  -1.060  -2.915  1.00  0.00           H  
HETATM   66  H7  UNL     1      -6.914   0.385  -2.235  1.00  0.00           H  
HETATM   67  H8  UNL     1      -5.148   1.330  -3.346  1.00  0.00           H  
HETATM   68  H9  UNL     1      -5.588   0.985  -5.033  1.00  0.00           H  
HETATM   69  H10 UNL     1      -3.082  -0.359  -3.860  1.00  0.00           H  
HETATM   70  H11 UNL     1      -3.794  -0.458  -5.458  1.00  0.00           H  
HETATM   71  H12 UNL     1      -1.845   0.852  -5.507  1.00  0.00           H  
HETATM   72  H13 UNL     1      -3.302   1.779  -6.079  1.00  0.00           H  
HETATM   73  H14 UNL     1      -1.520   2.125  -3.632  1.00  0.00           H  
HETATM   74  H15 UNL     1      -1.710   3.199  -5.005  1.00  0.00           H  
HETATM   75  H16 UNL     1      -3.744   2.910  -2.724  1.00  0.00           H  
HETATM   76  H17 UNL     1      -4.095   3.697  -4.285  1.00  0.00           H  
HETATM   77  H18 UNL     1      -3.444   5.271  -2.645  1.00  0.00           H  
HETATM   78  H19 UNL     1      -2.168   5.151  -3.956  1.00  0.00           H  
HETATM   79  H20 UNL     1      -0.659   3.949  -2.511  1.00  0.00           H  
HETATM   80  H21 UNL     1      -1.173   5.510  -1.813  1.00  0.00           H  
HETATM   81  H22 UNL     1      -2.652   4.311  -0.195  1.00  0.00           H  
HETATM   82  H23 UNL     1      -2.024   2.732  -0.865  1.00  0.00           H  
HETATM   83  H24 UNL     1      -0.199   4.988   0.012  1.00  0.00           H  
HETATM   84  H25 UNL     1       0.206   3.286  -0.527  1.00  0.00           H  
HETATM   85  H26 UNL     1      -1.347   3.991   1.999  1.00  0.00           H  
HETATM   86  H27 UNL     1      -0.905   2.340   1.480  1.00  0.00           H  
HETATM   87  H28 UNL     1       0.861   4.746   2.127  1.00  0.00           H  
HETATM   88  H29 UNL     1       0.653   3.329   3.176  1.00  0.00           H  
HETATM   89  H30 UNL     1       4.079   1.886   0.559  1.00  0.00           H  
HETATM   90  H31 UNL     1       5.938   4.158   1.543  1.00  0.00           H  
HETATM   91  H32 UNL     1       6.320   2.542   0.966  1.00  0.00           H  
HETATM   92  H33 UNL     1       4.277   2.405   5.982  1.00  0.00           H  
HETATM   93  H34 UNL     1       6.031   2.513   5.691  1.00  0.00           H  
HETATM   94  H35 UNL     1       5.388   0.136   5.958  1.00  0.00           H  
HETATM   95  H36 UNL     1       6.051   0.498   4.312  1.00  0.00           H  
HETATM   96  H37 UNL     1       3.118   0.245   5.086  1.00  0.00           H  
HETATM   97  H38 UNL     1       3.724   0.577   3.413  1.00  0.00           H  
HETATM   98  H39 UNL     1       4.485  -1.820   5.157  1.00  0.00           H  
HETATM   99  H40 UNL     1       5.105  -1.499   3.514  1.00  0.00           H  
HETATM  100  H41 UNL     1       2.135  -1.854   4.251  1.00  0.00           H  
HETATM  101  H42 UNL     1       2.822  -1.548   2.585  1.00  0.00           H  
HETATM  102  H43 UNL     1       3.550  -4.027   4.202  1.00  0.00           H  
HETATM  103  H44 UNL     1       4.023  -3.474   2.528  1.00  0.00           H  
HETATM  104  H45 UNL     1       1.103  -3.820   3.453  1.00  0.00           H  
HETATM  105  H46 UNL     1       1.769  -3.487   1.777  1.00  0.00           H  
HETATM  106  H47 UNL     1       2.000  -6.111   3.358  1.00  0.00           H  
HETATM  107  H48 UNL     1       0.844  -5.775   2.065  1.00  0.00           H  
HETATM  108  H49 UNL     1       2.639  -7.111   1.325  1.00  0.00           H  
HETATM  109  H50 UNL     1       4.801  -5.129   1.117  1.00  0.00           H  
HETATM  110  H51 UNL     1       4.535  -5.720   2.821  1.00  0.00           H  
HETATM  111  H52 UNL     1       4.854  -6.858   1.520  1.00  0.00           H  
HETATM  112  H53 UNL     1       1.508  -5.158  -0.090  1.00  0.00           H  
HETATM  113  H54 UNL     1       2.760  -6.224  -0.744  1.00  0.00           H  
HETATM  114  H55 UNL     1       3.246  -4.589  -0.161  1.00  0.00           H  
HETATM  115  H56 UNL     1       4.589   4.666  -0.408  1.00  0.00           H  
HETATM  116  H57 UNL     1       5.363   3.136  -0.987  1.00  0.00           H  
HETATM  117  H58 UNL     1       2.954   6.022  -3.162  1.00  0.00           H  
HETATM  118  H59 UNL     1       3.396  -0.478  -5.194  1.00  0.00           H  
HETATM  119  H60 UNL     1       2.576  -1.610  -3.597  1.00  0.00           H  
HETATM  120  H61 UNL     1       3.151  -1.139  -1.993  1.00  0.00           H  
HETATM  121  H62 UNL     1       1.259  -2.938  -2.027  1.00  0.00           H  
HETATM  122  H63 UNL     1       0.107  -3.213  -0.318  1.00  0.00           H  
HETATM  123  H64 UNL     1      -1.045   0.214   0.414  1.00  0.00           H  
HETATM  124  H65 UNL     1      -2.401   0.774   2.470  1.00  0.00           H  
HETATM  125  H66 UNL     1      -2.946  -1.365   5.136  1.00  0.00           H  
HETATM  126  H67 UNL     1      -4.127  -0.388   4.234  1.00  0.00           H  
HETATM  127  H68 UNL     1      -1.505  -3.072  -1.956  1.00  0.00           H  
HETATM  128  H69 UNL     1      -2.102  -0.339  -1.667  1.00  0.00           H  
HETATM  129  H70 UNL     1      -0.199  -2.009  -3.623  1.00  0.00           H  
HETATM  130  H71 UNL     1      -0.165   0.274  -1.823  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    4   63
CONECT    3   64   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   34   89
CONECT   19   20   90   91
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   92   93
CONECT   24   25   94   95
CONECT   25   26   96   97
CONECT   26   27   98   99
CONECT   27   28  100  101
CONECT   28   29  102  103
CONECT   29   30  104  105
CONECT   30   31  106  107
CONECT   31   32   33  108
CONECT   32  109  110  111
CONECT   33  112  113  114
CONECT   34   35  115  116
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  117
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  118
CONECT   43   44
CONECT   44   45  119  120
CONECT   45   46   58  121
CONECT   46   47
CONECT   47   48   56  122
CONECT   48   49   54
CONECT   49   50   50  123
CONECT   50   51  124
CONECT   51   52   53   53
CONECT   52  125  126
CONECT   53   54
CONECT   54   55   55
CONECT   56   57   58  127
CONECT   57  128
CONECT   58   59  129
CONECT   59  130
END
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SMILES for HMDB0116160 (CDP-DG(i-12:0/i-15:0))

[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCC(C)C
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INCHI for HMDB0116160 (CDP-DG(i-12:0/i-15:0))

InChI=1S/C39H71N3O15P2/c1-29(2)20-16-12-8-6-5-7-9-15-19-23-35(44)55-31(26-52-34(43)22-18-14-11-10-13-17-21-30(3)4)27-53-58(48,49)57-59(50,51)54-28-32-36(45)37(46)38(56-32)42-25-24-33(40)41-39(42)47/h24-25,29-32,36-38,45-46H,5-23,26-28H2,1-4H3,(H,48,49)(H,50,51)(H2,40,41,47)/t31-,32-,36+,37?,38-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isododecanoyl-2-isopentadecanoyl-sn-glycero-3-CDPHMDB
1-Isododecanoyl-2-isopentadecanoyl-sn-glycero-3-cytidine-5'-diphosphateHMDB
CDP-DG(27:0)HMDB
CDP-Diacylglycerol(I-12:0/I-15:0)HMDB
CDP-Diacylglycerol(27:0)HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(13-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinateHMDB
CDP-DG(i-12:0/i-15:0)SMPDB
Chemical FormulaC39H71N3O15P2
Average Molecular Weight883.951
Monoisotopic Molecular Weight883.436042594
IUPAC Name{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(13-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid
Traditional Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(13-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C39H71N3O15P2/c1-29(2)20-16-12-8-6-5-7-9-15-19-23-35(44)55-31(26-52-34(43)22-18-14-11-10-13-17-21-30(3)4)27-53-58(48,49)57-59(50,51)54-28-32-36(45)37(46)38(56-32)42-25-24-33(40)41-39(42)47/h24-25,29-32,36-38,45-46H,5-23,26-28H2,1-4H3,(H,48,49)(H,50,51)(H2,40,41,47)/t31-,32-,36+,37?,38-/m1/s1
InChI KeyKIOGEXBWLNSBAQ-YPOSWXDASA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassCDP-glycerols
Direct ParentCDP-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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.34ALOGPS
logP7.02ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-0.032ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area263.27 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity217.1 m³·mol⁻¹ChemAxon
Polarizability94.67 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+264.16730932474
DeepCCS[M-H]-262.34230932474
DeepCCS[M-2H]-296.00230932474
DeepCCS[M+Na]+269.77930932474
AllCCS[M+H]+285.832859911
AllCCS[M+H-H2O]+286.032859911
AllCCS[M+NH4]+285.432859911
AllCCS[M+Na]+285.332859911
AllCCS[M-H]-278.832859911
AllCCS[M+Na-2H]-285.032859911
AllCCS[M+HCOO]-291.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.9.64 minutes32390414
Predicted by Siyang on May 30, 202218.5824 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.15 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3545.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid125.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid277.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid512.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1039.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1068.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)219.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1728.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid936.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1867.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid649.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid549.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate121.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA100.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CDP-DG(i-12:0/i-15:0)[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCC(C)C5605.0Standard polar33892256
CDP-DG(i-12:0/i-15:0)[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCC(C)C5205.0Standard non polar33892256
CDP-DG(i-12:0/i-15:0)[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCC(C)C6114.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - CDP-DG(i-12:0/i-15:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 10V, Positive-QTOFsplash10-03di-0910001010-f5ddfa1f3cbd1b140c192019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 20V, Positive-QTOFsplash10-03di-1910000000-bcf5208cce96e879c4ad2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 40V, Positive-QTOFsplash10-03di-3920000000-3cdac0cef49edab507da2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 10V, Negative-QTOFsplash10-06sm-0910001020-677b344eb5c3cce23b982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 20V, Negative-QTOFsplash10-03ea-3901101000-e0c888f9ddb8b39619ac2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 40V, Negative-QTOFsplash10-0bvl-4900000000-f7f5ddc5ac52758524c72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 10V, Negative-QTOFsplash10-001i-0000000090-cb7bfdfc07049394e9a62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 20V, Negative-QTOFsplash10-002f-9231515020-7871a8758cedc1deecb02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 40V, Negative-QTOFsplash10-0kx0-4629404030-f56fc0b32ac34c6fa2672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 10V, Positive-QTOFsplash10-001i-2100100290-28b30e414a9a519780b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 20V, Positive-QTOFsplash10-0wpu-4200010790-b280737bc575b3e709862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-12:0/i-15:0) 40V, Positive-QTOFsplash10-00ai-0029100000-e2d82e0f04741f7f97282021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74877873
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131822816
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available