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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-20 07:04:31 UTC

Update Date

2022-11-30 20:11:39 UTC

HMDB ID

HMDB0300462

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(i-22:0/TXB2/0:0)

Description

DG(i-22:0/TXB2/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(i-22:0/TXB2/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

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


  Mrv1652309202109052D          

 54 54  0  0  1  0            999 V2000
    5.0013  -19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -19.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -20.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -17.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460  -16.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -20.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315  -20.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 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
 38 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0300462
     RDKit          3D
DG(i-22:0/TXB2/0:0)
136136  0  0  0  0  0  0  0  0999 V2000
  -15.2949    0.8483    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5881    2.2425    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6426    3.2903    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2400    3.2519    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4926    2.0369    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0114    2.1411    0.2694 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0342    2.2703   -1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3877    0.8486    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8784   -0.0051   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2498   -1.3001    0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9241   -1.9598    1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9486   -2.7726    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9731   -2.0598    0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5009   -3.9279   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0463   -3.6209   -0.4548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3651   -3.5823    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0708   -2.2049   -0.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7560   -1.8698   -1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -2.0568   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -1.0876   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568    0.2627   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    0.7728   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.9252   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -0.2188   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.3523    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -1.2430   -1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.3765   -0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4597   -3.6095   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -3.6109   -0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -2.4187   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -1.2727   -0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -0.9813    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -1.6969    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2574    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    1.0334   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    2.2013    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    2.1895    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    1.3774    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004   -0.0647    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -0.2591    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    0.4261    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356    0.2882   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731    0.9544   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.4011   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5802    3.0842    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7591    3.1655   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153    2.1524   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    1.4694    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9166    0.5274    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444   -0.7856    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4284   -1.8293    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385   -1.7186   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2088   -1.3838   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8285   -1.1674   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9487    0.1905   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2464    0.3483    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6396    0.8506    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6421    2.4805    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6932    2.2942   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6961    3.3255    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1166    4.2965    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7160    4.1381    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1143    3.4577   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4583    1.8336    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8604    1.1119    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5187    2.9969    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6135    1.5473   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3571    0.6160    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9529    0.3133   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2285   -1.0606    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071   -3.2169    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6532   -2.6716   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4615   -4.8819    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1380   -4.0229   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6344   -4.3519   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2947   -4.4844    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9284   -2.1354   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8346   -0.9724   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902   -2.7102   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354   -3.0491   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883   -1.3289    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745    0.9218   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9563    0.5069   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.0877   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    1.7706   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    1.4762   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    1.6950   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -2.3249    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.5966   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -4.5363   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -3.7166    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -3.2930   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -2.6185   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.9527    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.0902    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    1.3251   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    0.3021   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    2.8515    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    2.9190   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862    2.0499   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    3.2923    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    1.8761    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    1.3961    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511   -0.4521    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.6600    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388   -1.3390    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    0.1623   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891    1.5113    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161   -0.0105    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309202109052D          

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 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0300462

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O9/c1-4-5-22-28-38(47)32-33-42-40(41(48)34-45(51)54-42)29-24-20-21-26-31-44(50)53-39(35-46)36-52-43(49)30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-37(2)3/h20,24,32-33,37-42,45-48,51H,4-19,21-23,25-31,34-36H2,1-3H3/b24-20-,33-32+/t38-,39-,40-,41-,42+,45?/m0/s1

> <INCHI_KEY>
DAFCDPSXENNZTD-XGWMYRDNSA-N

> <FORMULA>
C45H82O9

> <MOLECULAR_WEIGHT>
767.142

> <EXACT_MASS>
766.59588422

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.14607414302193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 20-methylhenicosanoate

> <ALOGPS_LOGP>
8.19

> <JCHEM_LOGP>
11.179358167333337

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.259915669595646

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368724125674337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
219.3533

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 20-methylhenicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0300462
     RDKit          3D
DG(i-22:0/TXB2/0:0)
136136  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-21         0                                  
HETATM    1  O   UNK     0       9.336 -36.190   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002 -35.420   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.002 -33.880   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668 -36.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -35.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -36.190   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -35.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -36.190   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -35.420   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -36.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -36.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -35.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -36.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002 -35.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336 -36.190   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669 -35.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003 -36.190   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337 -35.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670 -36.190   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004 -35.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.338 -36.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672 -35.420   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.338 -37.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -35.420   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -36.190   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -37.730   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337 -38.500   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337 -35.420   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.670 -36.190   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.670 -37.730   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.004 -35.420   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338 -36.190   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -35.420   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672 -33.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005 -33.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -33.880   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.673 -33.110   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.673 -31.570   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.339 -30.800   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.340 -31.570   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      26.674 -30.800   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      25.340 -33.110   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      24.006 -33.880   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.006 -35.420   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.673 -36.190   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673 -37.730   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.339 -38.500   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      24.006 -38.500   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.006 -40.040   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.340 -40.810   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.340 -42.350   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.674 -43.120   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    1   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   38   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

COMPND    HMDB0300462
HETATM    1  C1  UNL     1     -15.295   0.848   0.774  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.588   2.242   0.326  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.643   3.290   0.775  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.240   3.252   0.339  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.493   2.037   0.732  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.011   2.141   0.269  1.00  0.00           C  
HETATM    7  O1  UNL     1     -11.034   2.270  -1.096  1.00  0.00           O  
HETATM    8  C7  UNL     1     -10.388   0.849   0.706  1.00  0.00           C  
HETATM    9  C8  UNL     1      -9.878  -0.005  -0.172  1.00  0.00           C  
HETATM   10  C9  UNL     1      -9.250  -1.300   0.221  1.00  0.00           C  
HETATM   11  O2  UNL     1      -9.924  -1.960   1.218  1.00  0.00           O  
HETATM   12  C10 UNL     1     -10.949  -2.773   0.803  1.00  0.00           C  
HETATM   13  O3  UNL     1     -11.973  -2.060   0.165  1.00  0.00           O  
HETATM   14  C11 UNL     1     -10.501  -3.928  -0.068  1.00  0.00           C  
HETATM   15  C12 UNL     1      -9.046  -3.621  -0.455  1.00  0.00           C  
HETATM   16  O4  UNL     1      -8.365  -3.582   0.778  1.00  0.00           O  
HETATM   17  C13 UNL     1      -9.071  -2.205  -0.987  1.00  0.00           C  
HETATM   18  C14 UNL     1      -7.756  -1.870  -1.711  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.630  -2.057  -0.825  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.800  -1.088  -0.479  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.957   0.263  -0.966  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.824   0.773  -1.752  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.544   0.925  -1.021  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.888  -0.219  -0.429  1.00  0.00           C  
HETATM   25  O5  UNL     1      -2.717  -0.352   0.821  1.00  0.00           O  
HETATM   26  O6  UNL     1      -2.401  -1.243  -1.219  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.747  -2.377  -0.669  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.460  -3.610  -1.168  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.786  -3.611  -0.774  1.00  0.00           O  
HETATM   30  C23 UNL     1      -0.303  -2.419  -1.161  1.00  0.00           C  
HETATM   31  O8  UNL     1       0.419  -1.273  -0.778  1.00  0.00           O  
HETATM   32  C24 UNL     1       0.617  -0.981   0.552  1.00  0.00           C  
HETATM   33  O9  UNL     1       0.185  -1.697   1.504  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.389   0.257   0.937  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.844   1.033  -0.261  1.00  0.00           C  
HETATM   36  C27 UNL     1       2.653   2.201   0.090  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.032   2.190   0.518  1.00  0.00           C  
HETATM   38  C29 UNL     1       4.656   1.377   1.552  1.00  0.00           C  
HETATM   39  C30 UNL     1       4.900  -0.065   1.291  1.00  0.00           C  
HETATM   40  C31 UNL     1       5.842  -0.259   0.093  1.00  0.00           C  
HETATM   41  C32 UNL     1       7.154   0.426   0.439  1.00  0.00           C  
HETATM   42  C33 UNL     1       8.136   0.288  -0.676  1.00  0.00           C  
HETATM   43  C34 UNL     1       9.473   0.954  -0.302  1.00  0.00           C  
HETATM   44  C35 UNL     1       9.336   2.401  -0.013  1.00  0.00           C  
HETATM   45  C36 UNL     1      10.580   3.084   0.373  1.00  0.00           C  
HETATM   46  C37 UNL     1      11.759   3.166  -0.436  1.00  0.00           C  
HETATM   47  C38 UNL     1      12.715   2.152  -0.851  1.00  0.00           C  
HETATM   48  C39 UNL     1      13.552   1.469   0.196  1.00  0.00           C  
HETATM   49  C40 UNL     1      12.917   0.527   1.124  1.00  0.00           C  
HETATM   50  C41 UNL     1      12.444  -0.786   0.646  1.00  0.00           C  
HETATM   51  C42 UNL     1      13.428  -1.829   0.364  1.00  0.00           C  
HETATM   52  C43 UNL     1      14.539  -1.719  -0.580  1.00  0.00           C  
HETATM   53  C44 UNL     1      14.209  -1.384  -2.000  1.00  0.00           C  
HETATM   54  C45 UNL     1      15.828  -1.167  -0.072  1.00  0.00           C  
HETATM   55  H1  UNL     1     -14.949   0.190  -0.054  1.00  0.00           H  
HETATM   56  H2  UNL     1     -16.246   0.348   1.135  1.00  0.00           H  
HETATM   57  H3  UNL     1     -14.640   0.851   1.654  1.00  0.00           H  
HETATM   58  H4  UNL     1     -16.642   2.480   0.663  1.00  0.00           H  
HETATM   59  H5  UNL     1     -15.693   2.294  -0.807  1.00  0.00           H  
HETATM   60  H6  UNL     1     -14.696   3.326   1.916  1.00  0.00           H  
HETATM   61  H7  UNL     1     -15.117   4.297   0.511  1.00  0.00           H  
HETATM   62  H8  UNL     1     -12.716   4.138   0.817  1.00  0.00           H  
HETATM   63  H9  UNL     1     -13.114   3.458  -0.764  1.00  0.00           H  
HETATM   64  H10 UNL     1     -12.458   1.834   1.809  1.00  0.00           H  
HETATM   65  H11 UNL     1     -12.860   1.112   0.213  1.00  0.00           H  
HETATM   66  H12 UNL     1     -10.519   2.997   0.726  1.00  0.00           H  
HETATM   67  H13 UNL     1     -11.614   1.547  -1.467  1.00  0.00           H  
HETATM   68  H14 UNL     1     -10.357   0.616   1.763  1.00  0.00           H  
HETATM   69  H15 UNL     1      -9.953   0.313  -1.228  1.00  0.00           H  
HETATM   70  H16 UNL     1      -8.228  -1.061   0.588  1.00  0.00           H  
HETATM   71  H17 UNL     1     -11.407  -3.217   1.714  1.00  0.00           H  
HETATM   72  H18 UNL     1     -12.653  -2.672  -0.195  1.00  0.00           H  
HETATM   73  H19 UNL     1     -10.461  -4.882   0.504  1.00  0.00           H  
HETATM   74  H20 UNL     1     -11.138  -4.023  -0.961  1.00  0.00           H  
HETATM   75  H21 UNL     1      -8.634  -4.352  -1.148  1.00  0.00           H  
HETATM   76  H22 UNL     1      -8.295  -4.484   1.177  1.00  0.00           H  
HETATM   77  H23 UNL     1      -9.928  -2.135  -1.689  1.00  0.00           H  
HETATM   78  H24 UNL     1      -7.835  -0.972  -2.303  1.00  0.00           H  
HETATM   79  H25 UNL     1      -7.690  -2.710  -2.485  1.00  0.00           H  
HETATM   80  H26 UNL     1      -6.435  -3.049  -0.406  1.00  0.00           H  
HETATM   81  H27 UNL     1      -4.988  -1.329   0.202  1.00  0.00           H  
HETATM   82  H28 UNL     1      -5.974   0.922  -0.012  1.00  0.00           H  
HETATM   83  H29 UNL     1      -6.956   0.507  -1.398  1.00  0.00           H  
HETATM   84  H30 UNL     1      -4.591   0.088  -2.646  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.044   1.771  -2.234  1.00  0.00           H  
HETATM   86  H32 UNL     1      -2.773   1.476  -1.674  1.00  0.00           H  
HETATM   87  H33 UNL     1      -3.653   1.695  -0.174  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.723  -2.325   0.430  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.461  -3.597  -2.282  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.927  -4.536  -0.825  1.00  0.00           H  
HETATM   91  H37 UNL     1      -3.888  -3.717   0.220  1.00  0.00           H  
HETATM   92  H38 UNL     1       0.186  -3.293  -0.655  1.00  0.00           H  
HETATM   93  H39 UNL     1      -0.258  -2.619  -2.232  1.00  0.00           H  
HETATM   94  H40 UNL     1       0.608   0.953   1.437  1.00  0.00           H  
HETATM   95  H41 UNL     1       2.107   0.090   1.698  1.00  0.00           H  
HETATM   96  H42 UNL     1       0.899   1.325  -0.816  1.00  0.00           H  
HETATM   97  H43 UNL     1       2.389   0.302  -0.920  1.00  0.00           H  
HETATM   98  H44 UNL     1       2.055   2.852   0.843  1.00  0.00           H  
HETATM   99  H45 UNL     1       2.595   2.919  -0.833  1.00  0.00           H  
HETATM  100  H46 UNL     1       4.686   2.050  -0.450  1.00  0.00           H  
HETATM  101  H47 UNL     1       4.315   3.292   0.795  1.00  0.00           H  
HETATM  102  H48 UNL     1       5.579   1.876   2.003  1.00  0.00           H  
HETATM  103  H49 UNL     1       3.954   1.396   2.459  1.00  0.00           H  
HETATM  104  H50 UNL     1       5.451  -0.452   2.209  1.00  0.00           H  
HETATM  105  H51 UNL     1       4.028  -0.660   1.196  1.00  0.00           H  
HETATM  106  H52 UNL     1       6.039  -1.339   0.016  1.00  0.00           H  
HETATM  107  H53 UNL     1       5.356   0.162  -0.793  1.00  0.00           H  
HETATM  108  H54 UNL     1       6.889   1.511   0.509  1.00  0.00           H  
HETATM  109  H55 UNL     1       7.516  -0.011   1.381  1.00  0.00           H  
HETATM  110  H56 UNL     1       8.356  -0.777  -0.894  1.00  0.00           H  
HETATM  111  H57 UNL     1       7.802   0.756  -1.604  1.00  0.00           H  
HETATM  112  H58 UNL     1      10.182   0.754  -1.150  1.00  0.00           H  
HETATM  113  H59 UNL     1       9.822   0.391   0.580  1.00  0.00           H  
HETATM  114  H60 UNL     1       8.778   2.941  -0.833  1.00  0.00           H  
HETATM  115  H61 UNL     1       8.569   2.463   0.842  1.00  0.00           H  
HETATM  116  H62 UNL     1      10.815   2.891   1.494  1.00  0.00           H  
HETATM  117  H63 UNL     1      10.233   4.206   0.511  1.00  0.00           H  
HETATM  118  H64 UNL     1      11.481   3.826  -1.364  1.00  0.00           H  
HETATM  119  H65 UNL     1      12.432   3.981   0.097  1.00  0.00           H  
HETATM  120  H66 UNL     1      13.492   2.692  -1.512  1.00  0.00           H  
HETATM  121  H67 UNL     1      12.358   1.354  -1.535  1.00  0.00           H  
HETATM  122  H68 UNL     1      14.100   2.302   0.803  1.00  0.00           H  
HETATM  123  H69 UNL     1      14.409   1.004  -0.324  1.00  0.00           H  
HETATM  124  H70 UNL     1      13.692   0.382   1.977  1.00  0.00           H  
HETATM  125  H71 UNL     1      12.064   0.977   1.709  1.00  0.00           H  
HETATM  126  H72 UNL     1      11.785  -0.613  -0.269  1.00  0.00           H  
HETATM  127  H73 UNL     1      11.683  -1.241   1.370  1.00  0.00           H  
HETATM  128  H74 UNL     1      12.856  -2.813   0.101  1.00  0.00           H  
HETATM  129  H75 UNL     1      13.869  -2.187   1.382  1.00  0.00           H  
HETATM  130  H76 UNL     1      14.863  -2.881  -0.723  1.00  0.00           H  
HETATM  131  H77 UNL     1      13.846  -0.367  -2.174  1.00  0.00           H  
HETATM  132  H78 UNL     1      13.525  -2.159  -2.415  1.00  0.00           H  
HETATM  133  H79 UNL     1      15.180  -1.460  -2.573  1.00  0.00           H  
HETATM  134  H80 UNL     1      16.622  -1.931   0.127  1.00  0.00           H  
HETATM  135  H81 UNL     1      15.662  -0.598   0.887  1.00  0.00           H  
HETATM  136  H82 UNL     1      16.240  -0.429  -0.809  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7    8   66
CONECT    7   67
CONECT    8    9    9   68
CONECT    9   10   69
CONECT   10   11   17   70
CONECT   11   12
CONECT   12   13   14   71
CONECT   13   72
CONECT   14   15   73   74
CONECT   15   16   17   75
CONECT   16   76
CONECT   17   18   77
CONECT   18   19   78   79
CONECT   19   20   20   80
CONECT   20   21   81
CONECT   21   22   82   83
CONECT   22   23   84   85
CONECT   23   24   86   87
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   30   88
CONECT   28   29   89   90
CONECT   29   91
CONECT   30   31   92   93
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44  112  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49   50  124  125
CONECT   50   51  126  127
CONECT   51   52  128  129
CONECT   52   53   54  130
CONECT   53  131  132  133
CONECT   54  134  135  136
END

HMDB0300462
     RDKit          3D
DG(i-22:0/TXB2/0:0)
136136  0  0  0  0  0  0  0  0999 V2000
  -15.2949    0.8483    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5881    2.2425    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6426    3.2903    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2400    3.2519    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4926    2.0369    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0114    2.1411    0.2694 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0342    2.2703   -1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3877    0.8486    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8784   -0.0051   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2498   -1.3001    0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9241   -1.9598    1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9486   -2.7726    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9731   -2.0598    0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5009   -3.9279   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0463   -3.6209   -0.4548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3651   -3.5823    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0708   -2.2049   -0.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7560   -1.8698   -1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -2.0568   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -1.0876   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568    0.2627   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    0.7728   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.9252   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -0.2188   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.3523    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -1.2430   -1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.3765   -0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4597   -3.6095   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -3.6109   -0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -2.4187   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -1.2727   -0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -0.9813    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -1.6969    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2574    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    1.0334   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    2.2013    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    2.1895    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    1.3774    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004   -0.0647    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -0.2591    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    0.4261    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356    0.2882   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731    0.9544   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.4011   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5802    3.0842    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7591    3.1655   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153    2.1524   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    1.4694    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9166    0.5274    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444   -0.7856    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4284   -1.8293    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385   -1.7186   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2088   -1.3838   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8285   -1.1674   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9487    0.1905   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2464    0.3483    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6396    0.8506    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6421    2.4805    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6932    2.2942   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6961    3.3255    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1166    4.2965    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7160    4.1381    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1143    3.4577   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4583    1.8336    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8604    1.1119    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5187    2.9969    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6135    1.5473   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3571    0.6160    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9529    0.3133   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2285   -1.0606    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071   -3.2169    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6532   -2.6716   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4615   -4.8819    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1380   -4.0229   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6344   -4.3519   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2947   -4.4844    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9284   -2.1354   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8346   -0.9724   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902   -2.7102   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354   -3.0491   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1824    0.7537   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217    0.3907    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779    2.9408   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692    2.4630    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148    2.8910    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2327    4.2062    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4807    3.8256   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    3.9812    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4919    2.6922   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3583    1.3540   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1000    2.3024    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4089    1.0037   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6923    0.3820    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0637    0.9770    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7846   -0.6126   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6829   -1.2412    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8560   -2.8130    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8692   -2.1868    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8628   -2.8805   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461   -0.3669   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5249   -2.1595   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1798   -1.4598   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6221   -1.9310    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6621   -0.5980    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2396   -0.4291   -0.8085 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
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 20-methylhenicosanoic acid	Generator

Chemical Formula

C₄₅H₈₂O₉

Average Molecular Weight

767.142

Monoisotopic Molecular Weight

766.59588422

IUPAC Name

(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 20-methylhenicosanoate

Traditional Name

(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 20-methylhenicosanoate

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C45H82O9/c1-4-5-22-28-38(47)32-33-42-40(41(48)34-45(51)54-42)29-24-20-21-26-31-44(50)53-39(35-46)36-52-43(49)30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-37(2)3/h20,24,32-33,37-42,45-48,51H,4-19,21-23,25-31,34-36H2,1-3H3/b24-20-,33-32+/t38-,39-,40-,41-,42+,45?/m0/s1

InChI Key

DAFCDPSXENNZTD-XGWMYRDNSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

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	8.19	ALOGPS
logP	11.18	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	219.35 m³·mol⁻¹	ChemAxon
Polarizability	96.15 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M+H]+	287.977	32859911
AllCCS	[M+H-H2O]+	287.949	32859911
AllCCS	[M+Na]+	287.961	32859911
AllCCS	[M+NH4]+	287.969	32859911
AllCCS	[M-H]-	278.779	32859911
AllCCS	[M+Na-2H]-	285.099	32859911
AllCCS	[M+HCOO]-	292.072	32859911
DeepCCS	[M+H]+	296.178	30932474
DeepCCS	[M-H]-	294.353	30932474
DeepCCS	[M-2H]-	327.875	30932474
DeepCCS	[M+Na]+	301.785	30932474

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 - DG(i-22:0/TXB2/0:0) 10V, Positive-QTOF	splash10-000i-0000000900-bc5518ac0f0ef995e34c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-22:0/TXB2/0:0) 20V, Positive-QTOF	splash10-000i-0000000900-bc5518ac0f0ef995e34c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-22:0/TXB2/0:0) 40V, Positive-QTOF	splash10-014k-0001900000-a9f3045fc8abab473e09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-22:0/TXB2/0:0) 10V, Positive-QTOF	splash10-001i-0000000900-0589246fbb0b12ea929c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-22:0/TXB2/0:0) 20V, Positive-QTOF	splash10-002b-0008800900-4b3d408e51fbb08fa54f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-22:0/TXB2/0:0) 40V, Positive-QTOF	splash10-0032-0008800900-8883876c40e0572b7189	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(i-22:0/TXB2/0:0) (HMDB0300462)

MOL for HMDB0300462 (DG(i-22:0/TXB2/0:0))

3D MOL for HMDB0300462 (DG(i-22:0/TXB2/0:0))

3D SDF for HMDB0300462 (DG(i-22:0/TXB2/0:0))

3D-SDF for HMDB0300462 (DG(i-22:0/TXB2/0:0))

PDB for HMDB0300462 (DG(i-22:0/TXB2/0:0))

3D PDB for HMDB0300462 (DG(i-22:0/TXB2/0:0))

SMILES for HMDB0300462 (DG(i-22:0/TXB2/0:0))

INCHI for HMDB0300462 (DG(i-22:0/TXB2/0:0))

Structure for HMDB0300462 (DG(i-22:0/TXB2/0:0))

3D Structure for HMDB0300462 (DG(i-22:0/TXB2/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters