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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 06:48:56 UTC

Update Date

2022-11-30 19:26:27 UTC

HMDB ID

HMDB0116045

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(a-13:0/18:2(9Z,11Z))

Description

CDP-DG(a-13:0/18:2(9Z,11Z)) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol (CDP-DG). CDP-diacylglycerol is an important branchpoint intermediate in eukaryotic phospholipid biosynthesis and could be a key regulatory molecule in phospholipid metabolism. It is a glycerophospholipid in which a cytidine diphosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. CDP-DG(a-13:0/18:2(9Z,11Z)), in particular, consists of one chain of anteisotridecanoic acid at the C-1 position and one chain of (9Z,11Z)-octadecadienoic acid at the C-2 position. Cytidine diphosphate diacylglycerols are rarely noticed in analyses of lipid compositions of tissues, as they are present is such small amounts (perhaps only 0.05% or so of the total phospholipids).

Structure

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

CDP-DG(a-13:0/18:2(9Z,11Z))
  Mrv1652309161722242D          

 64 65  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
    5.9913   -4.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46  6  1  0  0  0  0
 46 47  2  0  0  0  0
 46 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  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

HMDB0116045
     RDKit          3D
CDP-DG(a-13:0/18:2(9Z,11Z))
138139  0  0  0  0  0  0  0  0999 V2000
    3.3973   -8.0710    4.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -8.3489    5.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -7.6993    4.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -6.2021    4.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -5.5587    6.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -4.0556    5.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -3.4547    5.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -2.8660    3.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -2.7693    3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -2.1898    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -1.5675    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713   -2.2509   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -1.7050   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.2209   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    0.1941   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    1.5359   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    2.7602   -2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    3.0469   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    2.4435   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    4.2099   -0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    4.5195    0.7007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1502    4.8586    2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    3.9486    2.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    2.5955    2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.0292    2.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    1.9205    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    0.4335    3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.0804    3.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -1.5503    3.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -2.2836    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -2.0823    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.7328    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.8406   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.4837   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2415    1.5315    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.0567   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    2.3954   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    5.7505    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    5.4745   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    6.7585   -1.5282 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2252    7.1616   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    8.0887   -1.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    6.3028   -2.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    4.9476   -2.6275 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1396    4.8532   -1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898    5.1834   -3.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    3.5507   -3.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    2.5955   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    1.4213   -4.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1250    0.3638   -4.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -0.6239   -4.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6129   -1.8829   -5.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -2.7010   -5.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -3.9340   -6.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -4.3511   -6.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585   -5.6162   -6.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -3.4874   -5.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -2.2808   -5.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -1.4905   -4.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.6296   -3.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -1.2352   -2.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.8570   -3.0563 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9218    1.1477   -1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -7.6916    3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -7.3010    5.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -8.9738    4.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -9.4583    5.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -8.0787    6.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -7.9072    5.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -8.1347    3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -5.8002    4.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -5.9378    4.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -5.7448    6.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -5.8956    6.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -3.9281    5.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -3.6170    6.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -3.5156    5.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -2.4559    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -3.1892    3.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -2.1464    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.4857    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.4822    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -2.2287   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -3.3160    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -2.2574   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -1.7308   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    0.2949   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.0935   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.6047   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -0.0248   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793    1.6521   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    1.5523   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    2.6598   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    3.6392   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    3.7146    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    5.8205    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    5.1706    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    2.2100    4.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    2.3108    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    0.0452    3.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.0575    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    0.4891    3.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    0.1827    4.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.7996    4.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.9664    4.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -3.3951    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.1647    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -2.7915    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.4443    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.3375    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464   -0.0049    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526   -1.5667   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -1.1321    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948    0.3601   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763    2.1812    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5922    1.0256    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    2.1437   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    0.3882   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    1.2137   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    2.6756   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    3.1715   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485    2.4071   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    6.5785    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    6.0318    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    8.2001   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489    5.2948   -4.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    2.3426   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    3.0679   -4.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.7162   -4.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -0.2043   -5.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -2.3593   -5.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -4.6136   -6.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -6.4283   -5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856   -5.7525   -7.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.0894   -3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -0.6201   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    1.1608   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    0.4345   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 58 59  2  0
 51 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 49  1  0
 58 52  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  6 76  1  0
  7 77  1  0
  8 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 11 82  1  0
 12 83  1  0
 12 84  1  0
 13 85  1  0
 13 86  1  0
 14 87  1  0
 14 88  1  0
 15 89  1  0
 15 90  1  0
 16 91  1  0
 16 92  1  0
 17 93  1  0
 17 94  1  0
 21 95  1  1
 22 96  1  0
 22 97  1  0
 26 98  1  0
 26 99  1  0
 27100  1  0
 27101  1  0
 28102  1  0
 28103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 30107  1  0
 31108  1  0
 31109  1  0
 32110  1  0
 32111  1  0
 33112  1  0
 33113  1  0
 34114  1  0
 35115  1  0
 35116  1  0
 35117  1  0
 36118  1  0
 36119  1  0
 37120  1  0
 37121  1  0
 37122  1  0
 38123  1  0
 38124  1  0
 42125  1  0
 46126  1  0
 48127  1  0
 48128  1  0
 49129  1  6
 51130  1  6
 53131  1  0
 54132  1  0
 56133  1  0
 56134  1  0
 60135  1  0
 61136  1  0
 62137  1  1
 63138  1  0
M  END

CDP-DG(a-13:0/18:2(9Z,11Z))
  Mrv1652309161722242D          

 64 65  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
    5.9913   -4.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46  6  1  0  0  0  0
 46 47  2  0  0  0  0
 46 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  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0116045

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H75N3O15P2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-39(48)59-35(31-56-38(47)27-24-21-19-18-20-23-26-34(3)5-2)32-57-62(52,53)61-63(54,55)58-33-36-40(49)41(50)42(60-36)46-30-29-37(44)45-43(46)51/h10-13,29-30,34-36,40-42,49-50H,4-9,14-28,31-33H2,1-3H3,(H,52,53)(H,54,55)(H2,44,45,51)/b11-10-,13-12-/t34?,35-,36-,40+,41?,42-/m1/s1

> <INCHI_KEY>
DPOTYNYZXRUHQX-DQWMSTGESA-N

> <FORMULA>
C43H75N3O15P2

> <MOLECULAR_WEIGHT>
936.027

> <EXACT_MASS>
935.467342723

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
100.29426400773322

> <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)-3-[(10-methyldodecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
8.230788231666672

> <ALOGPS_LOGS>
-5.02

> <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>
237.79030000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(10-methyldodecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116045
     RDKit          3D
CDP-DG(a-13:0/18:2(9Z,11Z))
138139  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(a-13:0/18:2(9Z,11Z))                       
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      12.517  -9.302   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.184  -8.531   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.036 -11.374   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      28.036 -12.814   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      26.703 -10.603   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.370 -11.374   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.037 -10.603   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.704 -11.374   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.831 -11.374   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.498 -10.603   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.958 -10.603   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.625 -11.374   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.292 -10.603   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.959 -11.374   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.626 -10.603   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.293 -11.374   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.960 -10.603   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   32                                                       
CONECT    6    2   46                                                       
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   45                                                       
CONECT   45   44                                                            
CONECT   46    6   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   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                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

COMPND    HMDB0116045
HETATM    1  C1  UNL     1       3.397  -8.071   4.964  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.065  -8.349   5.659  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.947  -7.699   4.862  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.154  -6.202   4.757  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.188  -5.559   6.108  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.412  -4.056   5.875  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.338  -3.455   5.083  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.481  -2.866   3.916  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.784  -2.769   3.298  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.010  -2.190   2.137  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.960  -1.568   1.329  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.871  -2.251  -0.002  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.146  -1.705  -0.946  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.142  -0.221  -1.267  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.883   0.194  -2.261  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.855   1.536  -2.851  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.994   2.760  -2.045  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.056   3.047  -1.081  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.110   2.444  -0.836  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.151   4.210  -0.280  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.811   4.519   0.701  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.150   4.859   2.010  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.765   3.949   2.462  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.658   2.595   2.688  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.422   2.029   2.454  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.885   1.921   3.201  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.847   0.434   3.139  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.145  -0.080   3.740  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.286  -1.550   3.717  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.257  -2.284   2.449  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.283  -2.082   1.410  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.445  -0.733   0.802  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.535  -0.841  -0.289  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.777   0.484  -0.930  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.242   1.532   0.061  1.00  0.00           C  
HETATM   36  C32 UNL     1      -4.600   1.057  -1.669  1.00  0.00           C  
HETATM   37  C33 UNL     1      -5.060   2.395  -2.236  1.00  0.00           C  
HETATM   38  C34 UNL     1       1.628   5.750   0.230  1.00  0.00           C  
HETATM   39  O5  UNL     1       2.263   5.474  -0.962  1.00  0.00           O  
HETATM   40  P1  UNL     1       3.175   6.759  -1.528  1.00  0.00           P  
HETATM   41  O6  UNL     1       4.225   7.162  -0.500  1.00  0.00           O  
HETATM   42  O7  UNL     1       2.169   8.089  -1.761  1.00  0.00           O  
HETATM   43  O8  UNL     1       3.950   6.303  -2.959  1.00  0.00           O  
HETATM   44  P2  UNL     1       4.912   4.948  -2.628  1.00  0.00           P  
HETATM   45  O9  UNL     1       5.140   4.853  -1.149  1.00  0.00           O  
HETATM   46  O10 UNL     1       6.390   5.183  -3.455  1.00  0.00           O  
HETATM   47  O11 UNL     1       4.210   3.551  -3.212  1.00  0.00           O  
HETATM   48  C35 UNL     1       5.162   2.595  -3.644  1.00  0.00           C  
HETATM   49  C36 UNL     1       4.345   1.421  -4.132  1.00  0.00           C  
HETATM   50  O12 UNL     1       5.125   0.364  -4.598  1.00  0.00           O  
HETATM   51  C37 UNL     1       4.146  -0.624  -4.726  1.00  0.00           C  
HETATM   52  N1  UNL     1       4.613  -1.883  -5.181  1.00  0.00           N  
HETATM   53  C38 UNL     1       3.718  -2.701  -5.805  1.00  0.00           C  
HETATM   54  C39 UNL     1       4.123  -3.934  -6.265  1.00  0.00           C  
HETATM   55  C40 UNL     1       5.447  -4.351  -6.095  1.00  0.00           C  
HETATM   56  N2  UNL     1       5.859  -5.616  -6.569  1.00  0.00           N  
HETATM   57  N3  UNL     1       6.263  -3.487  -5.471  1.00  0.00           N  
HETATM   58  C41 UNL     1       5.870  -2.281  -5.020  1.00  0.00           C  
HETATM   59  O13 UNL     1       6.673  -1.490  -4.434  1.00  0.00           O  
HETATM   60  C42 UNL     1       3.530  -0.630  -3.356  1.00  0.00           C  
HETATM   61  O14 UNL     1       4.325  -1.235  -2.393  1.00  0.00           O  
HETATM   62  C43 UNL     1       3.459   0.857  -3.056  1.00  0.00           C  
HETATM   63  O15 UNL     1       3.922   1.148  -1.774  1.00  0.00           O  
HETATM   64  H1  UNL     1       3.249  -7.692   3.929  1.00  0.00           H  
HETATM   65  H2  UNL     1       3.981  -7.301   5.531  1.00  0.00           H  
HETATM   66  H3  UNL     1       4.028  -8.974   4.891  1.00  0.00           H  
HETATM   67  H4  UNL     1       1.917  -9.458   5.550  1.00  0.00           H  
HETATM   68  H5  UNL     1       2.067  -8.079   6.716  1.00  0.00           H  
HETATM   69  H6  UNL     1      -0.005  -7.907   5.355  1.00  0.00           H  
HETATM   70  H7  UNL     1       0.948  -8.135   3.862  1.00  0.00           H  
HETATM   71  H8  UNL     1       0.278  -5.800   4.202  1.00  0.00           H  
HETATM   72  H9  UNL     1       2.061  -5.938   4.211  1.00  0.00           H  
HETATM   73  H10 UNL     1       0.260  -5.745   6.697  1.00  0.00           H  
HETATM   74  H11 UNL     1       2.078  -5.896   6.697  1.00  0.00           H  
HETATM   75  H12 UNL     1       2.429  -3.928   5.522  1.00  0.00           H  
HETATM   76  H13 UNL     1       1.384  -3.617   6.917  1.00  0.00           H  
HETATM   77  H14 UNL     1      -0.671  -3.516   5.531  1.00  0.00           H  
HETATM   78  H15 UNL     1      -0.421  -2.456   3.430  1.00  0.00           H  
HETATM   79  H16 UNL     1       2.676  -3.189   3.779  1.00  0.00           H  
HETATM   80  H17 UNL     1       3.028  -2.146   1.712  1.00  0.00           H  
HETATM   81  H18 UNL     1       0.015  -1.486   1.846  1.00  0.00           H  
HETATM   82  H19 UNL     1       1.241  -0.482   1.087  1.00  0.00           H  
HETATM   83  H20 UNL     1       1.884  -2.229  -0.467  1.00  0.00           H  
HETATM   84  H21 UNL     1       0.583  -3.316   0.196  1.00  0.00           H  
HETATM   85  H22 UNL     1      -0.077  -2.257  -1.897  1.00  0.00           H  
HETATM   86  H23 UNL     1      -1.144  -1.731  -0.506  1.00  0.00           H  
HETATM   87  H24 UNL     1      -0.009   0.295  -0.275  1.00  0.00           H  
HETATM   88  H25 UNL     1       1.175  -0.094  -1.577  1.00  0.00           H  
HETATM   89  H26 UNL     1      -0.871  -0.605  -3.083  1.00  0.00           H  
HETATM   90  H27 UNL     1      -1.917  -0.025  -1.799  1.00  0.00           H  
HETATM   91  H28 UNL     1       0.079   1.652  -3.530  1.00  0.00           H  
HETATM   92  H29 UNL     1      -1.704   1.552  -3.637  1.00  0.00           H  
HETATM   93  H30 UNL     1      -1.971   2.660  -1.462  1.00  0.00           H  
HETATM   94  H31 UNL     1      -1.134   3.639  -2.761  1.00  0.00           H  
HETATM   95  H32 UNL     1       1.547   3.715   0.771  1.00  0.00           H  
HETATM   96  H33 UNL     1      -0.414   5.821   1.808  1.00  0.00           H  
HETATM   97  H34 UNL     1       0.906   5.171   2.776  1.00  0.00           H  
HETATM   98  H35 UNL     1      -2.077   2.210   4.265  1.00  0.00           H  
HETATM   99  H36 UNL     1      -2.730   2.311   2.595  1.00  0.00           H  
HETATM  100  H37 UNL     1      -0.990   0.045   3.713  1.00  0.00           H  
HETATM  101  H38 UNL     1      -1.746   0.057   2.098  1.00  0.00           H  
HETATM  102  H39 UNL     1      -4.025   0.489   3.449  1.00  0.00           H  
HETATM  103  H40 UNL     1      -3.069   0.183   4.877  1.00  0.00           H  
HETATM  104  H41 UNL     1      -4.288  -1.800   4.210  1.00  0.00           H  
HETATM  105  H42 UNL     1      -2.553  -1.966   4.470  1.00  0.00           H  
HETATM  106  H43 UNL     1      -3.287  -3.395   2.729  1.00  0.00           H  
HETATM  107  H44 UNL     1      -2.254  -2.165   1.921  1.00  0.00           H  
HETATM  108  H45 UNL     1      -4.103  -2.791   0.529  1.00  0.00           H  
HETATM  109  H46 UNL     1      -5.307  -2.444   1.759  1.00  0.00           H  
HETATM  110  H47 UNL     1      -3.510  -0.338   0.357  1.00  0.00           H  
HETATM  111  H48 UNL     1      -4.846  -0.005   1.510  1.00  0.00           H  
HETATM  112  H49 UNL     1      -5.253  -1.567  -1.058  1.00  0.00           H  
HETATM  113  H50 UNL     1      -6.460  -1.132   0.239  1.00  0.00           H  
HETATM  114  H51 UNL     1      -6.595   0.360  -1.678  1.00  0.00           H  
HETATM  115  H52 UNL     1      -5.376   2.181   0.355  1.00  0.00           H  
HETATM  116  H53 UNL     1      -6.592   1.026   0.979  1.00  0.00           H  
HETATM  117  H54 UNL     1      -7.067   2.144  -0.327  1.00  0.00           H  
HETATM  118  H55 UNL     1      -4.229   0.388  -2.465  1.00  0.00           H  
HETATM  119  H56 UNL     1      -3.794   1.214  -0.914  1.00  0.00           H  
HETATM  120  H57 UNL     1      -4.544   2.676  -3.153  1.00  0.00           H  
HETATM  121  H58 UNL     1      -4.887   3.171  -1.449  1.00  0.00           H  
HETATM  122  H59 UNL     1      -6.148   2.407  -2.422  1.00  0.00           H  
HETATM  123  H60 UNL     1       0.894   6.578   0.120  1.00  0.00           H  
HETATM  124  H61 UNL     1       2.302   6.032   1.063  1.00  0.00           H  
HETATM  125  H62 UNL     1       1.903   8.200  -2.708  1.00  0.00           H  
HETATM  126  H63 UNL     1       6.149   5.295  -4.407  1.00  0.00           H  
HETATM  127  H64 UNL     1       5.818   2.343  -2.809  1.00  0.00           H  
HETATM  128  H65 UNL     1       5.667   3.068  -4.508  1.00  0.00           H  
HETATM  129  H66 UNL     1       3.688   1.716  -4.976  1.00  0.00           H  
HETATM  130  H67 UNL     1       3.381  -0.204  -5.417  1.00  0.00           H  
HETATM  131  H68 UNL     1       2.679  -2.359  -5.931  1.00  0.00           H  
HETATM  132  H69 UNL     1       3.452  -4.614  -6.764  1.00  0.00           H  
HETATM  133  H70 UNL     1       5.833  -6.428  -5.930  1.00  0.00           H  
HETATM  134  H71 UNL     1       6.186  -5.753  -7.540  1.00  0.00           H  
HETATM  135  H72 UNL     1       2.521  -1.089  -3.332  1.00  0.00           H  
HETATM  136  H73 UNL     1       5.037  -0.620  -2.086  1.00  0.00           H  
HETATM  137  H74 UNL     1       2.402   1.161  -3.208  1.00  0.00           H  
HETATM  138  H75 UNL     1       3.537   0.435  -1.183  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8    8   77
CONECT    8    9   78
CONECT    9   10   10   79
CONECT   10   11   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   91   92
CONECT   17   18   93   94
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   38   95
CONECT   22   23   96   97
CONECT   23   24
CONECT   24   25   25   26
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  108  109
CONECT   32   33  110  111
CONECT   33   34  112  113
CONECT   34   35   36  114
CONECT   35  115  116  117
CONECT   36   37  118  119
CONECT   37  120  121  122
CONECT   38   39  123  124
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  125
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  126
CONECT   47   48
CONECT   48   49  127  128
CONECT   49   50   62  129
CONECT   50   51
CONECT   51   52   60  130
CONECT   52   53   58
CONECT   53   54   54  131
CONECT   54   55  132
CONECT   55   56   57   57
CONECT   56  133  134
CONECT   57   58
CONECT   58   59   59
CONECT   60   61   62  135
CONECT   61  136
CONECT   62   63  137
CONECT   63  138
END

HMDB0116045
     RDKit          3D
CDP-DG(a-13:0/18:2(9Z,11Z))
138139  0  0  0  0  0  0  0  0999 V2000
    3.3973   -8.0710    4.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -8.3489    5.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -7.6993    4.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -6.2021    4.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -5.5587    6.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -4.0556    5.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -3.4547    5.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -2.8660    3.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -2.7693    3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -2.1898    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -1.5675    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713   -2.2509   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -1.7050   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.2209   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    0.1941   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    1.5359   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    2.7602   -2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    3.0469   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    2.4435   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    4.2099   -0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    4.5195    0.7007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1502    4.8586    2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    3.9486    2.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    2.5955    2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.0292    2.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    1.9205    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    0.4335    3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.0804    3.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -1.5503    3.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -2.2836    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -2.0823    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.7328    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.8406   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.4837   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2415    1.5315    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.0567   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    2.3954   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    5.7505    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    5.4745   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    6.7585   -1.5282 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2252    7.1616   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    8.0887   -1.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    6.3028   -2.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    4.9476   -2.6275 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1396    4.8532   -1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898    5.1834   -3.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    3.5507   -3.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    2.5955   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    1.4213   -4.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1250    0.3638   -4.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -0.6239   -4.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6129   -1.8829   -5.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -2.7010   -5.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -3.9340   -6.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -4.3511   -6.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585   -5.6162   -6.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -3.4874   -5.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -2.2808   -5.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -1.4905   -4.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.6296   -3.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -1.2352   -2.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.8570   -3.0563 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9218    1.1477   -1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -7.6916    3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -7.3010    5.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -8.9738    4.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -9.4583    5.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -8.0787    6.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -7.9072    5.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -8.1347    3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -5.8002    4.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -5.9378    4.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -5.7448    6.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -5.8956    6.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -3.9281    5.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -3.6170    6.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -3.5156    5.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -2.4559    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -3.1892    3.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -2.1464    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.4857    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.4822    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -2.2287   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -3.3160    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -2.2574   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -1.7308   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    0.2949   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.0935   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.6047   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -0.0248   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793    1.6521   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    1.5523   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    2.6598   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    3.6392   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    3.7146    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    5.8205    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    5.1706    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    2.2100    4.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    2.3108    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    0.0452    3.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.0575    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    0.4891    3.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    0.1827    4.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.7996    4.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.9664    4.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -3.3951    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.1647    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -2.7915    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.4443    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.3375    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464   -0.0049    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526   -1.5667   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -1.1321    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948    0.3601   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763    2.1812    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5922    1.0256    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    2.1437   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7937    1.2137   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    2.6756   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    3.1715   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485    2.4071   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    6.5785    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    6.0318    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Anteisotridecanoyl-2-(9Z,11Z)-octadecadienoyl-sn-glycero-3-CDP	HMDB
1-Anteisotridecanoyl-2-(9Z,11Z)-octadecadienoyl-sn-glycero-3-cytidine-5'-diphosphate	HMDB
CDP-DG(A-13:0/18:2)	HMDB
CDP-DG(A-13:0/18:2N7)	HMDB
CDP-DG(A-13:0/18:2W7)	HMDB
CDP-DG(31:2)	HMDB
CDP-Diacylglycerol(A-13:0/18:2(9Z,11Z))	HMDB
CDP-Diacylglycerol(A-13:0/18:2)	HMDB
CDP-Diacylglycerol(A-13:0/18:2N7)	HMDB
CDP-Diacylglycerol(A-13:0/18:2W7)	HMDB
CDP-Diacylglycerol(31:2)	HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(10-methyldodecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphoryl}oxy)phosphinate	HMDB
CDP-DG(a-13:0/18:2(9Z,11Z))	SMPDB

Chemical Formula

C₄₃H₇₅N₃O₁₅P₂

Average Molecular Weight

936.027

Monoisotopic Molecular Weight

935.467342723

IUPAC Name

{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(10-methyldodecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]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)-3-[(10-methyldodecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H75N3O15P2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-39(48)59-35(31-56-38(47)27-24-21-19-18-20-23-26-34(3)5-2)32-57-62(52,53)61-63(54,55)58-33-36-40(49)41(50)42(60-36)46-30-29-37(44)45-43(46)51/h10-13,29-30,34-36,40-42,49-50H,4-9,14-28,31-33H2,1-3H3,(H,52,53)(H,54,55)(H2,44,45,51)/b11-10-,13-12-/t34?,35-,36-,40+,41?,42-/m1/s1

InChI Key

DPOTYNYZXRUHQX-DQWMSTGESA-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

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	5.78	ALOGPS
logP	8.23	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.032	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	263.27 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	237.79 m³·mol⁻¹	ChemAxon
Polarizability	100.29 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]+	266.664	30932474
DeepCCS	[M-H]-	264.839	30932474
DeepCCS	[M-2H]-	298.222	30932474
DeepCCS	[M+Na]+	272.27	30932474
AllCCS	[M+H]+	295.8	32859911
AllCCS	[M+H-H2O]+	296.1	32859911
AllCCS	[M+NH4]+	295.5	32859911
AllCCS	[M+Na]+	295.4	32859911
AllCCS	[M-H]-	288.3	32859911
AllCCS	[M+Na-2H]-	295.1	32859911
AllCCS	[M+HCOO]-	302.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	9.64 minutes	32390414
Predicted by Siyang on May 30, 2022	21.7461 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4118.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	151.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	304.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	742.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1253.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1083.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	287.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2171.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1067.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2069.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	823.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	602.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	148.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	160.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 10V, Positive-QTOF	splash10-03di-0910001001-2eae61e46321055444ee	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 20V, Positive-QTOF	splash10-03di-1910001000-76b48196d8ae3d704990	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 40V, Positive-QTOF	splash10-03di-3920000000-5fd8c71a7c826c92cc9a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 10V, Negative-QTOF	splash10-08fr-0950001112-c2348ff4274140696db0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 20V, Negative-QTOF	splash10-03di-4952202001-70d9e3ae3af4c33c83ec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 40V, Negative-QTOF	splash10-0bvi-5910000000-e98299a0d93284ef6f9a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 10V, Positive-QTOF	splash10-000i-9100010168-d24add803df1adfefd55	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 20V, Positive-QTOF	splash10-07vi-4000000092-fd8d38aaec3a3c5fd45d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 40V, Positive-QTOF	splash10-01b9-0137900000-f03111982f3b42e84410	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 10V, Negative-QTOF	splash10-001i-0000001009-9dc519aff99599d85ac0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 20V, Negative-QTOF	splash10-03fu-9151805001-2def5c668ac000fe50ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(a-13:0/18:2(9Z,11Z)) 40V, Negative-QTOF	splash10-0pe9-9638424002-f1c14bae8cba9676b744	2021-09-25	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)/18:2(9Z,11Z)/18:2(9Z,11Z))		Not Available
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z)/a-13:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z)/a-15:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z)/a-17:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z)/a-21:0)		Not Available