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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:45:29 UTC

Update Date

2022-11-30 19:24:26 UTC

HMDB ID

HMDB0112225

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(8D5)

Description

CE(8D5) 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(8D5) refers to the furan fatty acid's 8-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


  Mrv1652309081718452D          

 49 53  0  0  0  0            999 V2000
  -14.0251    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
  -10.5169    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7613    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
  -13.2046    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7197    1.2900    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
   -7.1447    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
  -11.8992    1.2038    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
   -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
  -11.4143    1.8712    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
   -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
  -10.1813    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3744    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
  -10.5938    1.7850    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
   -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
  -10.0418    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 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 18  1  0  0  0  0
 33  4  1  0  0  0  0
 33 19  1  0  0  0  0
 34  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 34  1  0  0  0  0
 36 23  2  0  0  0  0
 36 31  1  0  0  0  0
 37 27  1  0  0  0  0
 37 31  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 39 33  1  0  0  0  0
 40 26  1  0  0  0  0
 40 38  1  0  0  0  0
 41 28  1  0  0  0  0
 41 38  1  0  0  0  0
 42 20  1  0  0  0  0
 42 34  2  0  0  0  0
 43 21  1  0  0  0  0
 43 35  2  0  0  0  0
 44 22  1  0  0  0  0
 45  7  1  0  0  0  0
 45 29  1  0  0  0  0
 45 36  1  0  0  0  0
 45 41  1  0  0  0  0
 46  8  1  0  0  0  0
 46 30  1  0  0  0  0
 46 39  1  0  0  0  0
 46 40  1  0  0  0  0
 47 44  2  0  0  0  0
 48 37  1  0  0  0  0
 48 44  1  0  0  0  0
 49 42  1  0  0  0  0
 49 43  1  0  0  0  0
M  END

HMDB0112225
     RDKit          3D
CE(8D5)
125129  0  0  0  0  0  0  0  0999 V2000
   14.2808    0.7659    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2849    0.4431    2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   -0.1940    3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6767   -1.5203    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2751   -1.6179    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841   -0.7356    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909   -0.3418    1.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    0.4140    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116    1.0725    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825    0.2665    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    0.8422    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -0.0372    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -0.1281    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    1.2115   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    1.0700   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.1090   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -1.0541   -2.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    0.4614   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -0.4143   -2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.1173   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -0.9437   -2.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -0.9232   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -2.3432   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -0.4673   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    0.1397    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881    0.3706    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    0.7210   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    0.0111   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -0.5639   -2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005    0.5645   -2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504    0.7538   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1743    2.1690   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164   -0.2324   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1350    0.1867   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5870    0.6866   -2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9764   -1.0952   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4399   -0.8354   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0340    0.0612    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0235   -0.3455    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7413    0.7773    2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7084   -0.5306    2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740   -0.6489    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.6706    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.5810    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.7438   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241    0.5288   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    1.2856   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7708   -0.2083   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4837   -0.3805   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710    1.7333    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3057    0.9834    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9078    0.0436    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1736   -0.2328    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    1.3629    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2275   -0.3118    4.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1862    0.4869    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4737   -2.2927    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8022   -1.8683    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569   -1.3574    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -2.6670    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    1.1240    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0530    2.1120    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035    0.3154    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -0.7762    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    1.8609    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    0.7667    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007   -1.0529    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.2913    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -0.7474   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -0.6237   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    1.9792   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    1.5620   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    2.0671   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    0.7635   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.3494   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    1.0514   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    0.2937   -3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.7190   -3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -1.9417   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -2.6126   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -3.0536   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -2.6569   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    0.4583    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.4834    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    1.2430    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    1.8451   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.8248   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -0.6918   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -1.4923   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    1.4923   -2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658    0.3412   -3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2023    2.6502   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089    2.7810   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0921    2.2521   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040   -1.1837   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4901    0.8881    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0242   -0.1396   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4420    1.4186   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8332    1.1532   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7112   -1.7740   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7450   -1.6306    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7204   -0.4616   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9829   -1.8389   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1030    0.3211    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4790    1.0567    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5945   -1.2975    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3166    0.2607    3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9802    1.4052    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3996    1.3602    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309081718452D          

 49 53  0  0  0  0            999 V2000
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 49 42  1  0  0  0  0
 49 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112225

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H76O3/c1-9-10-14-20-42-34(5)35(6)43(49-42)21-15-12-11-13-16-22-44(47)48-37-27-29-45(7)36(31-37)23-24-38-40-26-25-39(33(4)19-17-18-32(2)3)46(40,8)30-28-41(38)45/h23,32-33,37-41H,9-22,24-31H2,1-8H3

> <INCHI_KEY>
YGYFCLVKDFDXHQ-UHFFFAOYSA-N

> <FORMULA>
C46H76O3

> <MOLECULAR_WEIGHT>
677.111

> <EXACT_MASS>
676.579446307

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.40019019084872

> <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 8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoate

> <ALOGPS_LOGP>
9.87

> <JCHEM_LOGP>
14.042737926333334

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5779241108956388

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
208.19990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-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 8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112225
     RDKit          3D
CE(8D5)
125129  0  0  0  0  0  0  0  0999 V2000
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   13.4737   -2.2927    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8022   -1.8683    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569   -1.3574    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -2.6670    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1995    1.0514   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    0.2937   -3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.7190   -3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -1.9417   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -2.6126   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4349    1.2430    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    1.8451   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.8248   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -0.6918   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -1.4923   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    1.4923   -2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658    0.3412   -3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2023    2.6502   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089    2.7810   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0921    2.2521   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040   -1.1837   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4901    0.8881    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0242   -0.1396   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4420    1.4186   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8332    1.1532   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7112   -1.7740   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7450   -1.6306    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7204   -0.4616   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9829   -1.8389   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1030    0.3211    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4790    1.0567    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5945   -1.2975    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3166    0.2607    3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9802    1.4052    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3996    1.3602    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8762   -0.2825    3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9560    0.1885    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3641   -1.5929    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8889   -1.6165    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7481    0.1978    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -1.5932    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -0.5694    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    1.4092    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.8554   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.2828    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719    1.7188   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    2.0787   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    0.6185   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5515   -0.2462   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0935    0.3512   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2388   -1.4147   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
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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     -26.180   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     -19.632   0.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.354   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     -24.649   1.162   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -23.743   2.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -22.212   2.247   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.096  -4.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.307   3.493   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.005   1.998   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.499   2.318   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -19.775   3.332   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -18.745   4.476   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   32                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   45                                                            
CONECT    8   46                                                            
CONECT    9    1   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   20                                                       
CONECT   15   12   21                                                       
CONECT   16   13   22                                                       
CONECT   17   18   19                                                       
CONECT   18   17   32                                                       
CONECT   19   17   33                                                       
CONECT   20   14   42                                                       
CONECT   21   15   43                                                       
CONECT   22   16   44                                                       
CONECT   23   24   36                                                       
CONECT   24   23   38                                                       
CONECT   25   26   39                                                       
CONECT   26   25   40                                                       
CONECT   27   29   37                                                       
CONECT   28   30   41                                                       
CONECT   29   27   45                                                       
CONECT   30   28   46                                                       
CONECT   31   36   37                                                       
CONECT   32    2    3   18                                                  
CONECT   33    4   19   39                                                  
CONECT   34    5   35   42                                                  
CONECT   35    6   34   43                                                  
CONECT   36   23   31   45                                                  
CONECT   37   27   31   48                                                  
CONECT   38   24   40   41                                                  
CONECT   39   25   33   46                                                  
CONECT   40   26   38   46                                                  
CONECT   41   28   38   45                                                  
CONECT   42   20   34   49                                                  
CONECT   43   21   35   49                                                  
CONECT   44   22   47   48                                                  
CONECT   45    7   29   36   41                                             
CONECT   46    8   30   39   40                                             
CONECT   47   44                                                            
CONECT   48   37   44                                                       
CONECT   49   42   43                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0112225
HETATM    1  C1  UNL     1      14.281   0.766   0.980  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.285   0.443   2.429  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.078  -0.194   3.009  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.677  -1.520   2.503  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.275  -1.618   1.078  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.084  -0.736   0.839  1.00  0.00           C  
HETATM    7  O1  UNL     1      10.191  -0.342   1.723  1.00  0.00           O  
HETATM    8  C7  UNL     1       9.303   0.414   1.152  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.112   1.072   1.785  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.883   0.266   1.413  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.637   0.842   2.001  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.454  -0.037   1.607  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.258  -0.128   0.122  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.971   1.212  -0.503  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.785   1.070  -2.019  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.685   0.109  -2.229  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.869  -1.054  -2.678  1.00  0.00           O  
HETATM   18  O3  UNL     1       1.395   0.461  -1.928  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.294  -0.414  -2.096  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.850   0.117  -2.866  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.955  -0.944  -2.788  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.632  -0.923  -1.406  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.955  -2.343  -1.049  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.612  -0.467  -0.440  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.988   0.140   0.674  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.388   0.371   0.987  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.186   0.721  -0.243  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.795   0.011  -1.480  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.965  -0.564  -2.242  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.001   0.565  -2.260  1.00  0.00           C  
HETATM   31  C28 UNL     1      -6.650   0.754  -0.908  1.00  0.00           C  
HETATM   32  C29 UNL     1      -7.174   2.169  -0.888  1.00  0.00           C  
HETATM   33  C30 UNL     1      -7.716  -0.232  -0.613  1.00  0.00           C  
HETATM   34  C31 UNL     1      -9.135   0.187  -0.698  1.00  0.00           C  
HETATM   35  C32 UNL     1      -9.587   0.687  -2.053  1.00  0.00           C  
HETATM   36  C33 UNL     1      -9.976  -1.095  -0.502  1.00  0.00           C  
HETATM   37  C34 UNL     1     -11.440  -0.835  -0.578  1.00  0.00           C  
HETATM   38  C35 UNL     1     -12.034   0.061   0.444  1.00  0.00           C  
HETATM   39  C36 UNL     1     -12.024  -0.346   1.859  1.00  0.00           C  
HETATM   40  C37 UNL     1     -12.741   0.777   2.660  1.00  0.00           C  
HETATM   41  C38 UNL     1     -10.708  -0.531   2.544  1.00  0.00           C  
HETATM   42  C39 UNL     1      -7.474  -0.649   0.847  1.00  0.00           C  
HETATM   43  C40 UNL     1      -5.933  -0.671   0.942  1.00  0.00           C  
HETATM   44  C41 UNL     1      -5.622   0.581   0.176  1.00  0.00           C  
HETATM   45  C42 UNL     1      -0.180  -0.744  -0.700  1.00  0.00           C  
HETATM   46  C43 UNL     1       9.624   0.529  -0.182  1.00  0.00           C  
HETATM   47  C44 UNL     1       8.912   1.286  -1.243  1.00  0.00           C  
HETATM   48  C45 UNL     1      10.771  -0.208  -0.395  1.00  0.00           C  
HETATM   49  C46 UNL     1      11.484  -0.381  -1.700  1.00  0.00           C  
HETATM   50  H1  UNL     1      14.871   1.733   0.853  1.00  0.00           H  
HETATM   51  H2  UNL     1      13.306   0.983   0.545  1.00  0.00           H  
HETATM   52  H3  UNL     1      14.908   0.044   0.381  1.00  0.00           H  
HETATM   53  H4  UNL     1      15.174  -0.233   2.625  1.00  0.00           H  
HETATM   54  H5  UNL     1      14.541   1.363   3.031  1.00  0.00           H  
HETATM   55  H6  UNL     1      13.228  -0.312   4.135  1.00  0.00           H  
HETATM   56  H7  UNL     1      12.186   0.487   2.885  1.00  0.00           H  
HETATM   57  H8  UNL     1      13.474  -2.293   2.742  1.00  0.00           H  
HETATM   58  H9  UNL     1      11.802  -1.868   3.121  1.00  0.00           H  
HETATM   59  H10 UNL     1      13.057  -1.357   0.379  1.00  0.00           H  
HETATM   60  H11 UNL     1      11.891  -2.667   0.912  1.00  0.00           H  
HETATM   61  H12 UNL     1       8.279   1.124   2.877  1.00  0.00           H  
HETATM   62  H13 UNL     1       8.053   2.112   1.408  1.00  0.00           H  
HETATM   63  H14 UNL     1       6.803   0.315   0.288  1.00  0.00           H  
HETATM   64  H15 UNL     1       7.074  -0.776   1.718  1.00  0.00           H  
HETATM   65  H16 UNL     1       5.419   1.861   1.666  1.00  0.00           H  
HETATM   66  H17 UNL     1       5.720   0.767   3.107  1.00  0.00           H  
HETATM   67  H18 UNL     1       4.701  -1.053   1.975  1.00  0.00           H  
HETATM   68  H19 UNL     1       3.526   0.291   2.122  1.00  0.00           H  
HETATM   69  H20 UNL     1       3.327  -0.747  -0.018  1.00  0.00           H  
HETATM   70  H21 UNL     1       5.128  -0.624  -0.323  1.00  0.00           H  
HETATM   71  H22 UNL     1       4.719   1.979  -0.248  1.00  0.00           H  
HETATM   72  H23 UNL     1       2.989   1.562  -0.112  1.00  0.00           H  
HETATM   73  H24 UNL     1       3.445   2.067  -2.381  1.00  0.00           H  
HETATM   74  H25 UNL     1       4.733   0.763  -2.516  1.00  0.00           H  
HETATM   75  H26 UNL     1       0.729  -1.349  -2.576  1.00  0.00           H  
HETATM   76  H27 UNL     1      -1.199   1.051  -2.394  1.00  0.00           H  
HETATM   77  H28 UNL     1      -0.656   0.294  -3.939  1.00  0.00           H  
HETATM   78  H29 UNL     1      -2.655  -0.719  -3.591  1.00  0.00           H  
HETATM   79  H30 UNL     1      -1.508  -1.942  -2.959  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.998  -2.613  -0.985  1.00  0.00           H  
HETATM   81  H32 UNL     1      -2.479  -3.054  -1.779  1.00  0.00           H  
HETATM   82  H33 UNL     1      -2.502  -2.657  -0.060  1.00  0.00           H  
HETATM   83  H34 UNL     1      -1.181   0.458   1.348  1.00  0.00           H  
HETATM   84  H35 UNL     1      -3.851  -0.483   1.545  1.00  0.00           H  
HETATM   85  H36 UNL     1      -3.435   1.243   1.700  1.00  0.00           H  
HETATM   86  H37 UNL     1      -4.034   1.845  -0.355  1.00  0.00           H  
HETATM   87  H38 UNL     1      -3.430   0.825  -2.200  1.00  0.00           H  
HETATM   88  H39 UNL     1      -4.673  -0.692  -3.305  1.00  0.00           H  
HETATM   89  H40 UNL     1      -5.372  -1.492  -1.878  1.00  0.00           H  
HETATM   90  H41 UNL     1      -5.430   1.492  -2.469  1.00  0.00           H  
HETATM   91  H42 UNL     1      -6.666   0.341  -3.082  1.00  0.00           H  
HETATM   92  H43 UNL     1      -7.202   2.650  -1.892  1.00  0.00           H  
HETATM   93  H44 UNL     1      -6.409   2.781  -0.307  1.00  0.00           H  
HETATM   94  H45 UNL     1      -8.092   2.252  -0.310  1.00  0.00           H  
HETATM   95  H46 UNL     1      -7.604  -1.184  -1.194  1.00  0.00           H  
HETATM   96  H47 UNL     1      -9.490   0.888   0.052  1.00  0.00           H  
HETATM   97  H48 UNL     1     -10.024  -0.140  -2.692  1.00  0.00           H  
HETATM   98  H49 UNL     1     -10.442   1.419  -1.933  1.00  0.00           H  
HETATM   99  H50 UNL     1      -8.833   1.153  -2.668  1.00  0.00           H  
HETATM  100  H51 UNL     1      -9.711  -1.774  -1.384  1.00  0.00           H  
HETATM  101  H52 UNL     1      -9.745  -1.631   0.403  1.00  0.00           H  
HETATM  102  H53 UNL     1     -11.720  -0.462  -1.628  1.00  0.00           H  
HETATM  103  H54 UNL     1     -11.983  -1.839  -0.527  1.00  0.00           H  
HETATM  104  H55 UNL     1     -13.103   0.321   0.146  1.00  0.00           H  
HETATM  105  H56 UNL     1     -11.479   1.057   0.353  1.00  0.00           H  
HETATM  106  H57 UNL     1     -12.594  -1.298   2.013  1.00  0.00           H  
HETATM  107  H58 UNL     1     -13.317   0.261   3.468  1.00  0.00           H  
HETATM  108  H59 UNL     1     -11.980   1.405   3.160  1.00  0.00           H  
HETATM  109  H60 UNL     1     -13.400   1.360   1.981  1.00  0.00           H  
HETATM  110  H61 UNL     1     -10.876  -0.282   3.655  1.00  0.00           H  
HETATM  111  H62 UNL     1      -9.956   0.188   2.230  1.00  0.00           H  
HETATM  112  H63 UNL     1     -10.364  -1.593   2.609  1.00  0.00           H  
HETATM  113  H64 UNL     1      -7.889  -1.616   1.101  1.00  0.00           H  
HETATM  114  H65 UNL     1      -7.748   0.198   1.509  1.00  0.00           H  
HETATM  115  H66 UNL     1      -5.556  -1.593   0.518  1.00  0.00           H  
HETATM  116  H67 UNL     1      -5.730  -0.569   2.052  1.00  0.00           H  
HETATM  117  H68 UNL     1      -5.814   1.409   0.926  1.00  0.00           H  
HETATM  118  H69 UNL     1      -0.016  -1.855  -0.538  1.00  0.00           H  
HETATM  119  H70 UNL     1       0.464  -0.283   0.088  1.00  0.00           H  
HETATM  120  H71 UNL     1       9.672   1.719  -1.915  1.00  0.00           H  
HETATM  121  H72 UNL     1       8.277   2.079  -0.774  1.00  0.00           H  
HETATM  122  H73 UNL     1       8.183   0.618  -1.769  1.00  0.00           H  
HETATM  123  H74 UNL     1      12.551  -0.246  -1.536  1.00  0.00           H  
HETATM  124  H75 UNL     1      11.094   0.351  -2.411  1.00  0.00           H  
HETATM  125  H76 UNL     1      11.239  -1.415  -2.063  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   48   48
CONECT    7    8
CONECT    8    9   46   46
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   73   74
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   45   75
CONECT   20   21   76   77
CONECT   21   22   78   79
CONECT   22   23   24   28
CONECT   23   80   81   82
CONECT   24   25   25   45
CONECT   25   26   83
CONECT   26   27   84   85
CONECT   27   28   44   86
CONECT   28   29   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   33   44
CONECT   32   92   93   94
CONECT   33   34   42   95
CONECT   34   35   36   96
CONECT   35   97   98   99
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40   41  106
CONECT   40  107  108  109
CONECT   41  110  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44  117
CONECT   45  118  119
CONECT   46   47   48
CONECT   47  120  121  122
CONECT   48   49
CONECT   49  123  124  125
END

HMDB0112225
     RDKit          3D
CE(8D5)
125129  0  0  0  0  0  0  0  0999 V2000
   14.2808    0.7659    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2849    0.4431    2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   -0.1940    3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6767   -1.5203    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2751   -1.6179    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841   -0.7356    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909   -0.3418    1.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    0.4140    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116    1.0725    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825    0.2665    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    0.8422    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -0.0372    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -0.1281    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    1.2115   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    1.0700   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.1090   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -1.0541   -2.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    0.4614   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -0.4143   -2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.1173   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -0.9437   -2.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -0.9232   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -2.3432   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -0.4673   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    0.1397    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881    0.3706    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    0.7210   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    0.0111   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -0.5639   -2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005    0.5645   -2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504    0.7538   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1743    2.1690   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164   -0.2324   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1350    0.1867   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5870    0.6866   -2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9764   -1.0952   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4399   -0.8354   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0340    0.0612    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0235   -0.3455    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7413    0.7773    2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7084   -0.5306    2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740   -0.6489    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.6706    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.5810    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.7438   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241    0.5288   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    1.2856   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7708   -0.2083   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4837   -0.3805   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710    1.7333    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3057    0.9834    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9078    0.0436    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1736   -0.2328    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    1.3629    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2275   -0.3118    4.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1862    0.4869    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4737   -2.2927    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8022   -1.8683    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569   -1.3574    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -2.6670    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    1.1240    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0530    2.1120    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035    0.3154    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -0.7762    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    1.8609    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    0.7667    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007   -1.0529    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.2913    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -0.7474   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -0.6237   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    1.9792   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    1.5620   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    2.0671   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    0.7635   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.3494   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    1.0514   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    0.2937   -3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.7190   -3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -1.9417   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -2.6126   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -3.0536   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -2.6569   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    0.4583    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.4834    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    1.2430    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    1.8451   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.8248   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -0.6918   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -1.4923   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    1.4923   -2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7204   -0.4616   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4790    1.0567    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5945   -1.2975    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3166    0.2607    3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9802    1.4052    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3996    1.3602    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8762   -0.2825    3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9560    0.1885    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3641   -1.5929    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8889   -1.6165    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7481    0.1978    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -1.5932    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -0.5694    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    1.4092    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.8554   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.2828    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719    1.7188   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    2.0787   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    0.6185   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5515   -0.2462   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0935    0.3512   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2388   -1.4147   -2.0634 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
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl 8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoic acid	Generator
CE(DiMe(8,5))	SMPDB, HMDB
8D5 cholesteryl ester	SMPDB, HMDB
DiMe(8,5) cholesteryl ester	SMPDB, HMDB
CE(8D5)	SMPDB
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoic acid	Generator, HMDB

Chemical Formula

C₄₆H₇₆O₃

Average Molecular Weight

677.111

Monoisotopic Molecular Weight

676.579446307

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 8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoate

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 8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C46H76O3/c1-9-10-14-20-42-34(5)35(6)43(49-42)21-15-12-11-13-16-22-44(47)48-37-27-29-45(7)36(31-37)23-24-38-40-26-25-39(33(4)19-17-18-32(2)3)46(40,8)30-28-41(38)45/h23,32-33,37-41H,9-22,24-31H2,1-8H3

InChI Key

YGYFCLVKDFDXHQ-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

Health effect

Cancer

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (HMDB: HMDB0112225)

Atherosclerosis (HMDB: HMDB0112225)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 5318997)

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	9.87	ALOGPS
logP	14.04	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	19	ChemAxon
Refractivity	208.2 m³·mol⁻¹	ChemAxon
Polarizability	89.4 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]+	259.996	31661259
DarkChem	[M-H]-	253.154	31661259
DeepCCS	[M+H]+	279.713	30932474
DeepCCS	[M-H]-	277.317	30932474
DeepCCS	[M-2H]-	310.237	30932474
DeepCCS	[M+Na]+	285.626	30932474
AllCCS	[M+H]+	272.0	32859911
AllCCS	[M+H-H2O]+	271.6	32859911
AllCCS	[M+NH4]+	272.4	32859911
AllCCS	[M+Na]+	272.5	32859911
AllCCS	[M-H]-	218.5	32859911
AllCCS	[M+Na-2H]-	224.7	32859911
AllCCS	[M+HCOO]-	231.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(8D5)	CCCCCC1=C(C)C(C)=C(CCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	4660.2	Standard polar	33892256
CE(8D5)	CCCCCC1=C(C)C(C)=C(CCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	4823.7	Standard non polar	33892256
CE(8D5)	CCCCCC1=C(C)C(C)=C(CCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	4853.1	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(8D5) 10V, Positive-QTOF	splash10-004i-1044009000-5ce2de6609d9b3a82c1d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 20V, Positive-QTOF	splash10-066r-4239003000-80f2b46c9bdadd49b90d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 40V, Positive-QTOF	splash10-0ar0-5119001000-22a4f3da89195e6c32aa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 10V, Negative-QTOF	splash10-004r-0015009000-3bdec81f9e8cfeaabfa6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 20V, Negative-QTOF	splash10-000i-0129003000-c66a3264981306f52738	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 40V, Negative-QTOF	splash10-00kr-1119000000-d67cb6f79b270c005612	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 10V, Positive-QTOF	splash10-016r-1049007000-241997654c744528d6c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 20V, Positive-QTOF	splash10-0aor-9231003000-f499ef660edb6eafbc12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 40V, Positive-QTOF	splash10-0a4i-8920000000-0be8461a03ea7aaaca92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 10V, Negative-QTOF	splash10-004i-0002009000-1e789f5e15c535655787	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 20V, Negative-QTOF	splash10-004i-0003009000-bf7e7813c8c4fcf4fbe0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(8D5) 40V, Negative-QTOF	splash10-05g0-3922204000-4a399bc976df7522c217	2021-09-22	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

131819668

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

Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.
Wahl HG, Liebich HM, Hoffmann A (1994). Identification of fatty acid methyl esters as minor components of fish oil by multidimensional GC-MSD: New furan fatty acids. Journal of High Resolution Chromatography.

Showing metabocard for CE(8D5) (HMDB0112225)

MOL for HMDB0112225 (CE(8D5))

3D MOL for HMDB0112225 (CE(8D5))

3D SDF for HMDB0112225 (CE(8D5))

3D-SDF for HMDB0112225 (CE(8D5))

PDB for HMDB0112225 (CE(8D5))

3D PDB for HMDB0112225 (CE(8D5))

SMILES for HMDB0112225 (CE(8D5))

INCHI for HMDB0112225 (CE(8D5))

Structure for HMDB0112225 (CE(8D5))

3D Structure for HMDB0112225 (CE(8D5))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra