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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:40:50 UTC

Update Date

2022-11-30 19:24:25 UTC

HMDB ID

HMDB0112206

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(12D5)

Description

CE(12D5) is a furan fatty acid ester of cholesterol or simply a cholesteryl ester (CE). Cholesteryl esters are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesteryl esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesteryl esters tend to contain relatively high proportions of C18 fatty acids. Cholesteryl esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesteryl esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesteryl esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesteryl esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesteryl esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesteryl esters from CoA esters of fatty acids and cholesterol. Cholesteryl ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. The shorthand notation for CE(12D5) refers to the furan fatty acid's 12-carbon carboxyalkyl moiety, the dimethyl substitutions in the 3- and 4-positions of its furan moiety, and its 5-carbon alkyl moiety.

Structure

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


  Mrv1652309081718402D          

 53 57  0  0  0  0            999 V2000
  -16.8830    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3748    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6191    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0625    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5776    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7571    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2722    1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0392    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2322    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4517    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8997    2.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 28 27  1  0  0  0  0
 30 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36  2  1  0  0  0  0
 36  3  1  0  0  0  0
 36 22  1  0  0  0  0
 37  4  1  0  0  0  0
 37 23  1  0  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 39 38  1  0  0  0  0
 40 27  2  0  0  0  0
 40 35  1  0  0  0  0
 41 31  1  0  0  0  0
 41 35  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 43 37  1  0  0  0  0
 44 30  1  0  0  0  0
 44 42  1  0  0  0  0
 45 32  1  0  0  0  0
 45 42  1  0  0  0  0
 46 24  1  0  0  0  0
 46 38  2  0  0  0  0
 47 25  1  0  0  0  0
 47 39  2  0  0  0  0
 48 26  1  0  0  0  0
 49  7  1  0  0  0  0
 49 33  1  0  0  0  0
 49 40  1  0  0  0  0
 49 45  1  0  0  0  0
 50  8  1  0  0  0  0
 50 34  1  0  0  0  0
 50 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 48  2  0  0  0  0
 52 41  1  0  0  0  0
 52 48  1  0  0  0  0
 53 46  1  0  0  0  0
 53 47  1  0  0  0  0
M  END

HMDB0112206
     RDKit          3D
CE(12D5)
137141  0  0  0  0  0  0  0  0999 V2000
  -17.8335    0.0184   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1875   -0.1720   -3.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9755    0.6375   -3.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8317    0.3292   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9827    0.4587   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6274    0.1514   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8236    1.0236    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6969    0.4627    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283    1.2890    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5387    1.6897    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7017    0.6179   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8909   -0.1559    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9238    0.7484    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    1.4484    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    0.5585   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -0.3511    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    0.3740    1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -0.5561    2.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.4511    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.7358    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -0.1361   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.7102    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.0579    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.0306    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -0.3387   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    0.8498    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    2.1685   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    0.7613    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    0.4855    2.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    0.2265    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    0.0030    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    0.8981    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    0.7023   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697    0.0836   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868    0.5272   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    1.9842   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0946   -0.2315   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5186   -0.9101   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7613   -0.0039   -2.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6736   -1.8019   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9870   -1.2747   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782   -0.6243    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252   -0.2934    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1302    0.6206   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0364    0.4421    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -1.3020    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9420   -0.6259    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1819    0.4135    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.9784    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8316   -0.8634    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9101   -1.9594    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0801   -1.0816   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6361   -2.4073   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5093    0.9043   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9587    0.2426   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7913   -0.9036   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9333    0.0502   -3.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9680   -1.2791   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2472    1.7505   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6244    0.4804   -4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9033    0.9163   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5202   -0.7552   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6856   -0.3042   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2686    1.4856   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0806    2.2377    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2022    0.8015    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9311    2.5415    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0661    2.1825   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3815   -0.0915   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0307    1.0847   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2361   -0.8734    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4422   -0.7375    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588    1.4733    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    0.1086    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224    2.0747   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    2.2187    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    1.2235   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295   -0.0510   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -0.8880   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -1.1232    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    0.9464    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    1.1312    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -1.1833    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    0.0828    3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -2.1789    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -2.0656    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.4252   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.9173   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -1.3215    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410   -1.1370   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -0.0193   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    2.5659   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    2.0335   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.9578    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.4382    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    1.0634    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -0.6834    3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872   -1.0618    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    1.9577    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910    0.0976   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    1.7142   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813    0.4597   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642   -1.0085   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861    2.6337    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309081718402D          

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 53 46  1  0  0  0  0
 53 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112206

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C50H84O3/c1-9-10-18-24-46-38(5)39(6)47(53-46)25-19-16-14-12-11-13-15-17-20-26-48(51)52-41-31-33-49(7)40(35-41)27-28-42-44-30-29-43(37(4)23-21-22-36(2)3)50(44,8)34-32-45(42)49/h27,36-37,41-45H,9-26,28-35H2,1-8H3

> <INCHI_KEY>
XZQRAVHAEWCFAQ-UHFFFAOYSA-N

> <FORMULA>
C50H84O3

> <MOLECULAR_WEIGHT>
733.219

> <EXACT_MASS>
732.642046565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
98.00299629731548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoate

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
15.821012586333334

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5779241108929813

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
226.60390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112206
     RDKit          3D
CE(12D5)
137141  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 08-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-17         0                                  
HETATM    1  C   UNK     0     -31.515   1.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.966   0.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.689   1.288   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -29.983   1.162   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -29.078   2.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -27.547   2.247   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.096  -4.046   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -26.641   3.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.340   1.998   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.834   2.318   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -25.110   3.332   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -24.079   4.476   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   36                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   49                                                            
CONECT    8   50                                                            
CONECT    9    1   10                                                       
CONECT   10    9   18                                                       
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   20                                                       
CONECT   18   10   24                                                       
CONECT   19   16   25                                                       
CONECT   20   17   26                                                       
CONECT   21   22   23                                                       
CONECT   22   21   36                                                       
CONECT   23   21   37                                                       
CONECT   24   18   46                                                       
CONECT   25   19   47                                                       
CONECT   26   20   48                                                       
CONECT   27   28   40                                                       
CONECT   28   27   42                                                       
CONECT   29   30   43                                                       
CONECT   30   29   44                                                       
CONECT   31   33   41                                                       
CONECT   32   34   45                                                       
CONECT   33   31   49                                                       
CONECT   34   32   50                                                       
CONECT   35   40   41                                                       
CONECT   36    2    3   22                                                  
CONECT   37    4   23   43                                                  
CONECT   38    5   39   46                                                  
CONECT   39    6   38   47                                                  
CONECT   40   27   35   49                                                  
CONECT   41   31   35   52                                                  
CONECT   42   28   44   45                                                  
CONECT   43   29   37   50                                                  
CONECT   44   30   42   50                                                  
CONECT   45   32   42   49                                                  
CONECT   46   24   38   53                                                  
CONECT   47   25   39   53                                                  
CONECT   48   26   51   52                                                  
CONECT   49    7   33   40   45                                             
CONECT   50    8   34   43   44                                             
CONECT   51   48                                                            
CONECT   52   41   48                                                       
CONECT   53   46   47                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0112206
HETATM    1  C1  UNL     1     -17.834   0.018  -1.679  1.00  0.00           C  
HETATM    2  C2  UNL     1     -17.188  -0.172  -3.013  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.976   0.638  -3.217  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.832   0.329  -2.352  1.00  0.00           C  
HETATM    5  C5  UNL     1     -14.983   0.459  -0.874  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.627   0.151  -0.267  1.00  0.00           C  
HETATM    7  O1  UNL     1     -12.824   1.024   0.199  1.00  0.00           O  
HETATM    8  C7  UNL     1     -11.697   0.463   0.673  1.00  0.00           C  
HETATM    9  C8  UNL     1     -10.628   1.289   1.250  1.00  0.00           C  
HETATM   10  C9  UNL     1      -9.539   1.690   0.312  1.00  0.00           C  
HETATM   11  C10 UNL     1      -8.702   0.618  -0.260  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.891  -0.156   0.727  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.924   0.748   1.492  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.946   1.448   0.617  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.042   0.558  -0.184  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.205  -0.351   0.650  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.297   0.374   1.623  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.485  -0.556   2.453  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.547  -1.451   1.729  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.484  -0.736   0.958  1.00  0.00           C  
HETATM   21  O2  UNL     1      -0.808  -0.136  -0.096  1.00  0.00           O  
HETATM   22  O3  UNL     1       0.819  -0.710   1.358  1.00  0.00           O  
HETATM   23  C20 UNL     1       1.890  -0.058   0.696  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.942  -1.031   0.265  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.956  -0.339  -0.633  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.520   0.850   0.113  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.994   2.169  -0.471  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.008   0.761   1.505  1.00  0.00           C  
HETATM   29  C26 UNL     1       4.798   0.485   2.493  1.00  0.00           C  
HETATM   30  C27 UNL     1       6.240   0.226   2.418  1.00  0.00           C  
HETATM   31  C28 UNL     1       6.712   0.003   0.980  1.00  0.00           C  
HETATM   32  C29 UNL     1       5.999   0.898   0.027  1.00  0.00           C  
HETATM   33  C30 UNL     1       6.500   0.702  -1.352  1.00  0.00           C  
HETATM   34  C31 UNL     1       7.870   0.084  -1.476  1.00  0.00           C  
HETATM   35  C32 UNL     1       8.787   0.527  -0.378  1.00  0.00           C  
HETATM   36  C33 UNL     1       9.115   1.984  -0.621  1.00  0.00           C  
HETATM   37  C34 UNL     1      10.095  -0.232  -0.310  1.00  0.00           C  
HETATM   38  C35 UNL     1      10.519  -0.910  -1.520  1.00  0.00           C  
HETATM   39  C36 UNL     1      10.761  -0.004  -2.721  1.00  0.00           C  
HETATM   40  C37 UNL     1      11.674  -1.802  -1.411  1.00  0.00           C  
HETATM   41  C38 UNL     1      12.987  -1.275  -1.042  1.00  0.00           C  
HETATM   42  C39 UNL     1      13.278  -0.624   0.246  1.00  0.00           C  
HETATM   43  C40 UNL     1      14.825  -0.293   0.282  1.00  0.00           C  
HETATM   44  C41 UNL     1      15.130   0.621  -0.858  1.00  0.00           C  
HETATM   45  C42 UNL     1      15.036   0.442   1.576  1.00  0.00           C  
HETATM   46  C43 UNL     1       9.853  -1.302   0.768  1.00  0.00           C  
HETATM   47  C44 UNL     1       8.942  -0.626   1.769  1.00  0.00           C  
HETATM   48  C45 UNL     1       8.182   0.413   0.980  1.00  0.00           C  
HETATM   49  C46 UNL     1       2.518   0.978   1.618  1.00  0.00           C  
HETATM   50  C47 UNL     1     -11.832  -0.863   0.479  1.00  0.00           C  
HETATM   51  C48 UNL     1     -10.910  -1.959   0.853  1.00  0.00           C  
HETATM   52  C49 UNL     1     -13.080  -1.082  -0.132  1.00  0.00           C  
HETATM   53  C50 UNL     1     -13.636  -2.407  -0.524  1.00  0.00           C  
HETATM   54  H1  UNL     1     -17.509   0.904  -1.114  1.00  0.00           H  
HETATM   55  H2  UNL     1     -18.959   0.243  -1.841  1.00  0.00           H  
HETATM   56  H3  UNL     1     -17.791  -0.904  -1.063  1.00  0.00           H  
HETATM   57  H4  UNL     1     -17.933   0.050  -3.848  1.00  0.00           H  
HETATM   58  H5  UNL     1     -16.968  -1.279  -3.173  1.00  0.00           H  
HETATM   59  H6  UNL     1     -16.247   1.751  -3.147  1.00  0.00           H  
HETATM   60  H7  UNL     1     -15.624   0.480  -4.290  1.00  0.00           H  
HETATM   61  H8  UNL     1     -13.903   0.916  -2.630  1.00  0.00           H  
HETATM   62  H9  UNL     1     -14.520  -0.755  -2.545  1.00  0.00           H  
HETATM   63  H10 UNL     1     -15.686  -0.304  -0.439  1.00  0.00           H  
HETATM   64  H11 UNL     1     -15.269   1.486  -0.578  1.00  0.00           H  
HETATM   65  H12 UNL     1     -11.081   2.238   1.667  1.00  0.00           H  
HETATM   66  H13 UNL     1     -10.202   0.801   2.179  1.00  0.00           H  
HETATM   67  H14 UNL     1      -8.931   2.542   0.725  1.00  0.00           H  
HETATM   68  H15 UNL     1     -10.066   2.183  -0.568  1.00  0.00           H  
HETATM   69  H16 UNL     1      -9.382  -0.091  -0.798  1.00  0.00           H  
HETATM   70  H17 UNL     1      -8.031   1.085  -1.023  1.00  0.00           H  
HETATM   71  H18 UNL     1      -7.236  -0.873   0.158  1.00  0.00           H  
HETATM   72  H19 UNL     1      -8.442  -0.738   1.451  1.00  0.00           H  
HETATM   73  H20 UNL     1      -7.559   1.473   2.031  1.00  0.00           H  
HETATM   74  H21 UNL     1      -6.456   0.109   2.266  1.00  0.00           H  
HETATM   75  H22 UNL     1      -6.522   2.075  -0.111  1.00  0.00           H  
HETATM   76  H23 UNL     1      -5.349   2.219   1.190  1.00  0.00           H  
HETATM   77  H24 UNL     1      -4.360   1.224  -0.756  1.00  0.00           H  
HETATM   78  H25 UNL     1      -5.629  -0.051  -0.876  1.00  0.00           H  
HETATM   79  H26 UNL     1      -3.515  -0.888  -0.066  1.00  0.00           H  
HETATM   80  H27 UNL     1      -4.808  -1.123   1.125  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.953   0.946   2.309  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.687   1.131   1.091  1.00  0.00           H  
HETATM   83  H30 UNL     1      -3.150  -1.183   3.070  1.00  0.00           H  
HETATM   84  H31 UNL     1      -1.862   0.083   3.138  1.00  0.00           H  
HETATM   85  H32 UNL     1      -2.037  -2.179   1.060  1.00  0.00           H  
HETATM   86  H33 UNL     1      -1.017  -2.066   2.493  1.00  0.00           H  
HETATM   87  H34 UNL     1       1.465   0.425  -0.205  1.00  0.00           H  
HETATM   88  H35 UNL     1       2.531  -1.917  -0.253  1.00  0.00           H  
HETATM   89  H36 UNL     1       3.513  -1.322   1.192  1.00  0.00           H  
HETATM   90  H37 UNL     1       4.741  -1.137  -0.809  1.00  0.00           H  
HETATM   91  H38 UNL     1       3.454  -0.019  -1.546  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.723   2.566  -1.237  1.00  0.00           H  
HETATM   93  H40 UNL     1       3.047   2.033  -1.014  1.00  0.00           H  
HETATM   94  H41 UNL     1       3.958   2.958   0.309  1.00  0.00           H  
HETATM   95  H42 UNL     1       4.340   0.438   3.497  1.00  0.00           H  
HETATM   96  H43 UNL     1       6.807   1.063   2.887  1.00  0.00           H  
HETATM   97  H44 UNL     1       6.467  -0.683   3.022  1.00  0.00           H  
HETATM   98  H45 UNL     1       6.587  -1.062   0.713  1.00  0.00           H  
HETATM   99  H46 UNL     1       6.295   1.958   0.343  1.00  0.00           H  
HETATM  100  H47 UNL     1       5.791   0.098  -1.946  1.00  0.00           H  
HETATM  101  H48 UNL     1       6.474   1.714  -1.867  1.00  0.00           H  
HETATM  102  H49 UNL     1       8.281   0.460  -2.433  1.00  0.00           H  
HETATM  103  H50 UNL     1       7.764  -1.008  -1.479  1.00  0.00           H  
HETATM  104  H51 UNL     1       8.586   2.634   0.138  1.00  0.00           H  
HETATM  105  H52 UNL     1      10.181   2.229  -0.492  1.00  0.00           H  
HETATM  106  H53 UNL     1       8.805   2.332  -1.625  1.00  0.00           H  
HETATM  107  H54 UNL     1      10.860   0.445   0.091  1.00  0.00           H  
HETATM  108  H55 UNL     1       9.644  -1.634  -1.821  1.00  0.00           H  
HETATM  109  H56 UNL     1      11.836  -0.075  -3.076  1.00  0.00           H  
HETATM  110  H57 UNL     1      10.604   1.053  -2.529  1.00  0.00           H  
HETATM  111  H58 UNL     1      10.188  -0.424  -3.570  1.00  0.00           H  
HETATM  112  H59 UNL     1      11.444  -2.697  -0.721  1.00  0.00           H  
HETATM  113  H60 UNL     1      11.815  -2.299  -2.442  1.00  0.00           H  
HETATM  114  H61 UNL     1      13.382  -0.545  -1.835  1.00  0.00           H  
HETATM  115  H62 UNL     1      13.796  -2.104  -1.155  1.00  0.00           H  
HETATM  116  H63 UNL     1      13.078  -1.213   1.142  1.00  0.00           H  
HETATM  117  H64 UNL     1      12.880   0.399   0.406  1.00  0.00           H  
HETATM  118  H65 UNL     1      15.365  -1.238   0.294  1.00  0.00           H  
HETATM  119  H66 UNL     1      15.486   0.061  -1.740  1.00  0.00           H  
HETATM  120  H67 UNL     1      14.241   1.229  -1.172  1.00  0.00           H  
HETATM  121  H68 UNL     1      15.909   1.378  -0.559  1.00  0.00           H  
HETATM  122  H69 UNL     1      14.540  -0.156   2.373  1.00  0.00           H  
HETATM  123  H70 UNL     1      16.106   0.458   1.805  1.00  0.00           H  
HETATM  124  H71 UNL     1      14.630   1.460   1.579  1.00  0.00           H  
HETATM  125  H72 UNL     1      10.761  -1.679   1.221  1.00  0.00           H  
HETATM  126  H73 UNL     1       9.272  -2.158   0.350  1.00  0.00           H  
HETATM  127  H74 UNL     1       9.552  -0.197   2.585  1.00  0.00           H  
HETATM  128  H75 UNL     1       8.244  -1.351   2.235  1.00  0.00           H  
HETATM  129  H76 UNL     1       8.228   1.357   1.583  1.00  0.00           H  
HETATM  130  H77 UNL     1       2.162   0.911   2.645  1.00  0.00           H  
HETATM  131  H78 UNL     1       2.258   1.981   1.222  1.00  0.00           H  
HETATM  132  H79 UNL     1     -10.069  -2.100   0.165  1.00  0.00           H  
HETATM  133  H80 UNL     1     -10.501  -1.758   1.870  1.00  0.00           H  
HETATM  134  H81 UNL     1     -11.525  -2.912   0.906  1.00  0.00           H  
HETATM  135  H82 UNL     1     -14.725  -2.352  -0.693  1.00  0.00           H  
HETATM  136  H83 UNL     1     -13.457  -3.127   0.304  1.00  0.00           H  
HETATM  137  H84 UNL     1     -13.163  -2.735  -1.461  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   52   52
CONECT    7    8
CONECT    8    9   50   50
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   85   86
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   49   87
CONECT   24   25   88   89
CONECT   25   26   90   91
CONECT   26   27   28   32
CONECT   27   92   93   94
CONECT   28   29   29   49
CONECT   29   30   95
CONECT   30   31   96   97
CONECT   31   32   48   98
CONECT   32   33   99
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35   36   37   48
CONECT   36  104  105  106
CONECT   37   38   46  107
CONECT   38   39   40  108
CONECT   39  109  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44   45  118
CONECT   44  119  120  121
CONECT   45  122  123  124
CONECT   46   47  125  126
CONECT   47   48  127  128
CONECT   48  129
CONECT   49  130  131
CONECT   50   51   52
CONECT   51  132  133  134
CONECT   52   53
CONECT   53  135  136  137
END

HMDB0112206
     RDKit          3D
CE(12D5)
137141  0  0  0  0  0  0  0  0999 V2000
  -17.8335    0.0184   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1875   -0.1720   -3.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9755    0.6375   -3.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8317    0.3292   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9827    0.4587   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6274    0.1514   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8236    1.0236    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6969    0.4627    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283    1.2890    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5387    1.6897    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7017    0.6179   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8909   -0.1559    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9238    0.7484    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    1.4484    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    0.5585   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -0.3511    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    0.3740    1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -0.5561    2.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.4511    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.7358    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -0.1361   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.7102    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.0579    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.0306    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -0.3387   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    0.8498    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    2.1685   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    0.7613    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    0.4855    2.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    0.2265    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    0.0030    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    0.8981    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    0.7023   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697    0.0836   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868    0.5272   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    1.9842   -0.6211 C   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
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl 12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoic acid	HMDB
CE(dime(12,5))	HMDB
12D5 Cholesteryl ester	HMDB
DiMe(12,5) cholesteryl ester	HMDB
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoic acid	HMDB
CE(12D5)	SMPDB

Chemical Formula

C₅₀H₈₄O₃

Average Molecular Weight

733.219

Monoisotopic Molecular Weight

732.642046565

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoate

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1

InChI Identifier

InChI=1S/C50H84O3/c1-9-10-18-24-46-38(5)39(6)47(53-46)25-19-16-14-12-11-13-15-17-20-26-48(51)52-41-31-33-49(7)40(35-41)27-28-42-44-30-29-43(37(4)23-21-22-36(2)3)50(44,8)34-32-45(42)49/h27,36-37,41-45H,9-26,28-35H2,1-8H3

InChI Key

XZQRAVHAEWCFAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Furanoid fatty acid
Fatty acyl
Furan
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 5318997)

Source

Exogenous

Exogenous (HMDB: HMDB0112206)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

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	10.33	ALOGPS
logP	15.82	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	226.6 m³·mol⁻¹	ChemAxon
Polarizability	98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	275.997	31661259
DarkChem	[M-H]-	264.204	31661259
DeepCCS	[M+H]+	291.056	30932474
DeepCCS	[M-H]-	288.685	30932474
DeepCCS	[M-2H]-	321.824	30932474
DeepCCS	[M+Na]+	296.797	30932474
AllCCS	[M+H]+	281.1	32859911
AllCCS	[M+H-H2O]+	280.8	32859911
AllCCS	[M+NH4]+	281.4	32859911
AllCCS	[M+Na]+	281.4	32859911
AllCCS	[M-H]-	223.8	32859911
AllCCS	[M+Na-2H]-	230.9	32859911
AllCCS	[M+HCOO]-	238.7	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. Predicted by Afia on May 17, 2022.	8.04 minutes	32390414
Predicted by Siyang on May 30, 2022	54.0475 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6108.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1659.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	628.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	770.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1306.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2461.9 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	2239.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	159.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4707.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1495.4 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	4548.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1706.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1105.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	814.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1318.9 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	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(12D5)	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	4901.1	Standard polar	33892256
CE(12D5)	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	5201.9	Standard non polar	33892256
CE(12D5)	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	5181.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 10V, Positive-QTOF	splash10-00lr-1009002600-61c84c367f6c465724e8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 20V, Positive-QTOF	splash10-0670-2209001000-d18472263b40bd727ce1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 40V, Positive-QTOF	splash10-0ar0-5109001000-2b134f4954260a9e2fd9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 10V, Negative-QTOF	splash10-001i-0006000900-5da86d2ef299018a5933	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 20V, Negative-QTOF	splash10-000i-0109000200-d67be63b1a302a4ae974	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 40V, Negative-QTOF	splash10-00kr-0109000000-a5dd4e578582b4ecfb56	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 10V, Positive-QTOF	splash10-0159-1029001500-1663a7fa5e776a61e2b2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 20V, Positive-QTOF	splash10-05mo-9034002200-7b311e397ea5da160e97	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 40V, Positive-QTOF	splash10-0a5l-8930101000-d0e7745181623c10a67d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 10V, Negative-QTOF	splash10-001i-0002000900-218fb66cef47de390afb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 20V, Negative-QTOF	splash10-001i-0004002900-0ba74c712a6db77808f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(12D5) 40V, Negative-QTOF	splash10-05g0-1902103200-e14c9d117394f6e9de0d	2021-09-25	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

131819649

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

Spiteller G: Furan fatty acids: occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Lipids. 2005 Aug;40(8):755-71. [PubMed:16296395 ]
Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.

Showing metabocard for CE(12D5) (HMDB0112206)

MOL for HMDB0112206 (CE(12D5))

3D MOL for HMDB0112206 (CE(12D5))

3D SDF for HMDB0112206 (CE(12D5))

3D-SDF for HMDB0112206 (CE(12D5))

PDB for HMDB0112206 (CE(12D5))

3D PDB for HMDB0112206 (CE(12D5))

SMILES for HMDB0112206 (CE(12D5))

INCHI for HMDB0112206 (CE(12D5))

Structure for HMDB0112206 (CE(12D5))

3D Structure for HMDB0112206 (CE(12D5))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra