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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:42:16 UTC

Update Date

2022-11-30 19:24:26 UTC

HMDB ID

HMDB0112211

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(15M5)

Description

CE(15M5) 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(15M5) refers to the furan fatty acid's 15-carbon carboxyalkyl moiety, the methyl substitution in the 3-position of its furan moiety, and its 5-carbon alkyl moiety.

Structure

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

  Mrv1652309081718422D          

 55 59  0  0  0  0            999 V2000
   10.6856   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5440    7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1850    7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0612    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3500   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295   -0.9356    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
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    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
  -10.6751    6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4821    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4202    5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -0.0957    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
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    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
   -9.8432    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7370    7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6132    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    1.9856    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
    8.0379    0.6580    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
   -7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    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
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  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 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 30 29  1  0  0  0  0
 32 31  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 39 24  1  0  0  0  0
 40  4  1  0  0  0  0
 40 25  1  0  0  0  0
 41  5  1  0  0  0  0
 41 37  1  0  0  0  0
 42 29  2  0  0  0  0
 42 38  1  0  0  0  0
 43 26  1  0  0  0  0
 43 37  2  0  0  0  0
 44 33  1  0  0  0  0
 44 38  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 46 40  1  0  0  0  0
 47 32  1  0  0  0  0
 47 45  1  0  0  0  0
 48 34  1  0  0  0  0
 48 45  1  0  0  0  0
 49 27  1  0  0  0  0
 49 41  2  0  0  0  0
 50 28  1  0  0  0  0
 51  6  1  0  0  0  0
 51 35  1  0  0  0  0
 51 42  1  0  0  0  0
 51 48  1  0  0  0  0
 52  7  1  0  0  0  0
 52 36  1  0  0  0  0
 52 46  1  0  0  0  0
 52 47  1  0  0  0  0
 53 50  2  0  0  0  0
 54 43  1  0  0  0  0
 54 49  1  0  0  0  0
 55 44  1  0  0  0  0
 55 50  1  0  0  0  0
M  END

HMDB0112211
     RDKit          3D
CE(15M5)
143147  0  0  0  0  0  0  0  0999 V2000
   15.3918    5.1210    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226    4.1316    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9227    3.2912    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7993    2.5263    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953    1.5806    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0196    0.9168    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    1.3588    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0773    0.4528   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683    0.5776   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0046   -0.5018   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9254   -1.7189   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430   -2.9274   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8939   -2.9083   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   -2.7300   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088   -2.7394   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -1.7905   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.9669   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -3.2558   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -3.5361   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -3.5871   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -2.4224   -2.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -1.1421   -2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -1.0745   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -1.8421   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -1.7102   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -2.5175   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -0.7805    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -0.7269    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.5321   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    0.0915   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139   -0.4348    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -1.8922   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -0.2833    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    0.2655    2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    0.8070    2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0553    0.1195    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    0.3883    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1199    0.1767   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4324   -0.5266   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2940    0.0708    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0707   -1.0290    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1557    1.1771   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5176    0.8270   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4711   -0.1474   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4700    1.8903   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9215    2.8851   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6305    2.3342    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8618    1.5594    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8157    2.4514   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6137    0.9963    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9985    2.2873    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5086    2.1547    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4419    0.6896    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.8076    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1402   -0.1795    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5243    6.0740    2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3418    4.7935    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4920    5.4057    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2969    4.6882    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.5515    3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7542    2.6456    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3049    3.9894    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1454    1.9383   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0497    3.2658    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7783    0.7927    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    2.0826    2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2723    2.2316    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173   -0.0499    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5851    0.3740   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.6398   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4117   -1.4649   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9670   -2.0149   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4432   -3.7536   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9723   -3.2638    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355   -3.9337    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -2.2031    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4695   -1.8940   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462   -3.6328   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168   -3.7784   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368   -2.6470   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666   -1.6697    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035   -0.7567   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -1.6155   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -1.1905    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -3.4298    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1475   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -2.8553    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -4.5590    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -4.2325   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -4.3429   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -2.8075   -3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -2.3283   -3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   -0.6826   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -0.3943   -3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -1.2300   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    0.0220   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -2.8977   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.3657    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -1.5598   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.2607    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    0.9228   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    1.0090   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309081718422D          

 55 59  0  0  0  0            999 V2000
   10.6856   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5440    7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1850    7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0612    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3500   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295   -0.9356    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
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    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
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  -10.4202    5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -0.0957    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
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3583    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8984    1.9856    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
    8.0379    0.6580    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
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   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
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 30 29  1  0  0  0  0
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 36 34  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 39 24  1  0  0  0  0
 40  4  1  0  0  0  0
 40 25  1  0  0  0  0
 41  5  1  0  0  0  0
 41 37  1  0  0  0  0
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 42 38  1  0  0  0  0
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 43 37  2  0  0  0  0
 44 33  1  0  0  0  0
 44 38  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
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 47 32  1  0  0  0  0
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 48 34  1  0  0  0  0
 48 45  1  0  0  0  0
 49 27  1  0  0  0  0
 49 41  2  0  0  0  0
 50 28  1  0  0  0  0
 51  6  1  0  0  0  0
 51 35  1  0  0  0  0
 51 42  1  0  0  0  0
 51 48  1  0  0  0  0
 52  7  1  0  0  0  0
 52 36  1  0  0  0  0
 52 46  1  0  0  0  0
 52 47  1  0  0  0  0
 53 50  2  0  0  0  0
 54 43  1  0  0  0  0
 54 49  1  0  0  0  0
 55 44  1  0  0  0  0
 55 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112211

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H88O3/c1-8-9-20-26-43-37-41(5)49(54-43)27-21-18-16-14-12-10-11-13-15-17-19-22-28-50(53)55-44-33-35-51(6)42(38-44)29-30-45-47-32-31-46(40(4)25-23-24-39(2)3)52(47,7)36-34-48(45)51/h29,37,39-40,44-48H,8-28,30-36,38H2,1-7H3

> <INCHI_KEY>
RTAPSGSAKCAUNM-UHFFFAOYSA-N

> <FORMULA>
C52H88O3

> <MOLECULAR_WEIGHT>
761.273

> <EXACT_MASS>
760.673346694

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.19789575612863

> <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 15-(3-methyl-5-pentylfuran-2-yl)pentadecanoate

> <ALOGPS_LOGP>
10.58

> <JCHEM_LOGP>
16.641297192000003

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6701486394744096

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
235.36570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <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 15-(3-methyl-5-pentylfuran-2-yl)pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112211
     RDKit          3D
CE(15M5)
143147  0  0  0  0  0  0  0  0999 V2000
   15.3918    5.1210    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226    4.1316    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9227    3.2912    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7993    2.5263    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953    1.5806    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0196    0.9168    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    1.3588    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0773    0.4528   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683    0.5776   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0046   -0.5018   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9254   -1.7189   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430   -2.9274   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8939   -2.9083   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   -2.7300   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088   -2.7394   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -1.7905   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.9669   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -3.2558   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -3.5361   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -3.5871   -1.7315 C   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      19.946  -3.314   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -23.415  13.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.879  14.355   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.914  10.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.064   5.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.165   9.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.320  -1.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.788  -1.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.162  -0.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.927  11.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.433  11.746   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -19.451   9.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.630  -0.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.374   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.469   5.684   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.774   2.562   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -21.909  13.210   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.945   9.641   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.744   3.706   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.004   1.228   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.469   8.176   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -16.004   7.700   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.498   1.548   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   39                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   51                                                            
CONECT    7   52                                                            
CONECT    8    1    9                                                       
CONECT    9    8   20                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   21                                                       
CONECT   19   17   22                                                       
CONECT   20    9   26                                                       
CONECT   21   18   27                                                       
CONECT   22   19   28                                                       
CONECT   23   24   25                                                       
CONECT   24   23   39                                                       
CONECT   25   23   40                                                       
CONECT   26   20   43                                                       
CONECT   27   21   49                                                       
CONECT   28   22   50                                                       
CONECT   29   30   42                                                       
CONECT   30   29   45                                                       
CONECT   31   32   46                                                       
CONECT   32   31   47                                                       
CONECT   33   35   44                                                       
CONECT   34   36   48                                                       
CONECT   35   33   51                                                       
CONECT   36   34   52                                                       
CONECT   37   41   43                                                       
CONECT   38   42   44                                                       
CONECT   39    2    3   24                                                  
CONECT   40    4   25   46                                                  
CONECT   41    5   37   49                                                  
CONECT   42   29   38   51                                                  
CONECT   43   26   37   54                                                  
CONECT   44   33   38   55                                                  
CONECT   45   30   47   48                                                  
CONECT   46   31   40   52                                                  
CONECT   47   32   45   52                                                  
CONECT   48   34   45   51                                                  
CONECT   49   27   41   54                                                  
CONECT   50   28   53   55                                                  
CONECT   51    6   35   42   48                                             
CONECT   52    7   36   46   47                                             
CONECT   53   50                                                            
CONECT   54   43   49                                                       
CONECT   55   44   50                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

COMPND    HMDB0112211
HETATM    1  C1  UNL     1      15.392   5.121   2.054  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.423   4.132   2.519  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.923   3.291   1.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.799   2.526   0.747  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.095   1.581   1.696  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.020   0.917   0.871  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.734   1.359   0.701  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.077   0.453  -0.136  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.668   0.578  -0.597  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.005  -0.502  -0.433  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.925  -1.719  -1.263  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.343  -2.927  -0.660  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.894  -2.908  -0.282  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.067  -2.730  -1.493  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.609  -2.739  -1.424  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.846  -1.790  -0.615  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.332  -1.967  -0.711  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.826  -3.256  -0.292  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.368  -3.536  -0.383  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.748  -3.587  -1.732  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.724  -2.422  -2.608  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.121  -1.142  -2.175  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.692  -1.075  -1.848  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.214  -1.842  -0.675  1.00  0.00           C  
HETATM   25  C25 UNL     1      -0.271  -1.710  -0.553  1.00  0.00           C  
HETATM   26  O1  UNL     1      -1.001  -2.517  -1.226  1.00  0.00           O  
HETATM   27  O2  UNL     1      -0.883  -0.781   0.230  1.00  0.00           O  
HETATM   28  C26 UNL     1      -2.284  -0.727   0.275  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.847   0.532  -0.407  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.204   0.091  -0.953  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.014  -0.435   0.223  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.301  -1.892  -0.013  1.00  0.00           C  
HETATM   33  C31 UNL     1      -4.337  -0.283   1.520  1.00  0.00           C  
HETATM   34  C32 UNL     1      -4.890   0.265   2.587  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.299   0.807   2.608  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.055   0.120   1.483  1.00  0.00           C  
HETATM   37  C35 UNL     1      -6.288   0.388   0.226  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.120   0.177  -0.989  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.432  -0.527  -0.747  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.294   0.071   0.307  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.071  -1.029   1.020  1.00  0.00           C  
HETATM   42  C40 UNL     1     -10.156   1.177  -0.227  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.518   0.827  -0.668  1.00  0.00           C  
HETATM   44  C42 UNL     1     -11.471  -0.147  -1.825  1.00  0.00           C  
HETATM   45  C43 UNL     1     -12.470   1.890  -1.023  1.00  0.00           C  
HETATM   46  C44 UNL     1     -12.922   2.885  -0.060  1.00  0.00           C  
HETATM   47  C45 UNL     1     -13.631   2.334   1.162  1.00  0.00           C  
HETATM   48  C46 UNL     1     -14.862   1.559   0.719  1.00  0.00           C  
HETATM   49  C47 UNL     1     -15.816   2.451  -0.046  1.00  0.00           C  
HETATM   50  C48 UNL     1     -15.614   0.996   1.897  1.00  0.00           C  
HETATM   51  C49 UNL     1      -9.998   2.287   0.749  1.00  0.00           C  
HETATM   52  C50 UNL     1      -8.509   2.155   1.136  1.00  0.00           C  
HETATM   53  C51 UNL     1      -8.442   0.690   1.437  1.00  0.00           C  
HETATM   54  C52 UNL     1      -2.914  -0.808   1.622  1.00  0.00           C  
HETATM   55  O3  UNL     1      14.140  -0.179   0.189  1.00  0.00           O  
HETATM   56  H1  UNL     1      15.524   6.074   2.640  1.00  0.00           H  
HETATM   57  H2  UNL     1      14.342   4.793   2.276  1.00  0.00           H  
HETATM   58  H3  UNL     1      15.492   5.406   0.997  1.00  0.00           H  
HETATM   59  H4  UNL     1      17.297   4.688   2.924  1.00  0.00           H  
HETATM   60  H5  UNL     1      16.011   3.551   3.354  1.00  0.00           H  
HETATM   61  H6  UNL     1      17.754   2.646   1.679  1.00  0.00           H  
HETATM   62  H7  UNL     1      17.305   3.989   0.594  1.00  0.00           H  
HETATM   63  H8  UNL     1      16.145   1.938  -0.125  1.00  0.00           H  
HETATM   64  H9  UNL     1      15.050   3.266   0.350  1.00  0.00           H  
HETATM   65  H10 UNL     1      15.778   0.793   2.055  1.00  0.00           H  
HETATM   66  H11 UNL     1      14.592   2.083   2.524  1.00  0.00           H  
HETATM   67  H12 UNL     1      12.272   2.232   1.112  1.00  0.00           H  
HETATM   68  H13 UNL     1      10.017  -0.050   0.017  1.00  0.00           H  
HETATM   69  H14 UNL     1      10.585   0.374  -1.675  1.00  0.00           H  
HETATM   70  H15 UNL     1      10.362   1.640  -0.384  1.00  0.00           H  
HETATM   71  H16 UNL     1      12.412  -1.465  -2.233  1.00  0.00           H  
HETATM   72  H17 UNL     1      13.967  -2.015  -1.623  1.00  0.00           H  
HETATM   73  H18 UNL     1      12.443  -3.754  -1.442  1.00  0.00           H  
HETATM   74  H19 UNL     1      12.972  -3.264   0.218  1.00  0.00           H  
HETATM   75  H20 UNL     1      10.735  -3.934   0.199  1.00  0.00           H  
HETATM   76  H21 UNL     1      10.771  -2.203   0.540  1.00  0.00           H  
HETATM   77  H22 UNL     1      10.469  -1.894  -2.097  1.00  0.00           H  
HETATM   78  H23 UNL     1      10.346  -3.633  -2.154  1.00  0.00           H  
HETATM   79  H24 UNL     1       8.217  -3.778  -1.169  1.00  0.00           H  
HETATM   80  H25 UNL     1       8.237  -2.647  -2.495  1.00  0.00           H  
HETATM   81  H26 UNL     1       8.167  -1.670   0.440  1.00  0.00           H  
HETATM   82  H27 UNL     1       8.004  -0.757  -1.055  1.00  0.00           H  
HETATM   83  H28 UNL     1       5.942  -1.615  -1.661  1.00  0.00           H  
HETATM   84  H29 UNL     1       5.945  -1.190   0.041  1.00  0.00           H  
HETATM   85  H30 UNL     1       6.084  -3.430   0.814  1.00  0.00           H  
HETATM   86  H31 UNL     1       6.330  -4.148  -0.767  1.00  0.00           H  
HETATM   87  H32 UNL     1       3.777  -2.855   0.312  1.00  0.00           H  
HETATM   88  H33 UNL     1       4.131  -4.559   0.085  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.824  -4.233  -1.735  1.00  0.00           H  
HETATM   90  H35 UNL     1       4.460  -4.343  -2.300  1.00  0.00           H  
HETATM   91  H36 UNL     1       3.028  -2.808  -3.509  1.00  0.00           H  
HETATM   92  H37 UNL     1       4.668  -2.328  -3.201  1.00  0.00           H  
HETATM   93  H38 UNL     1       3.684  -0.683  -1.313  1.00  0.00           H  
HETATM   94  H39 UNL     1       3.325  -0.394  -3.013  1.00  0.00           H  
HETATM   95  H40 UNL     1       1.037  -1.230  -2.757  1.00  0.00           H  
HETATM   96  H41 UNL     1       1.469   0.022  -1.606  1.00  0.00           H  
HETATM   97  H42 UNL     1       1.419  -2.898  -0.737  1.00  0.00           H  
HETATM   98  H43 UNL     1       1.636  -1.366   0.249  1.00  0.00           H  
HETATM   99  H44 UNL     1      -2.651  -1.560  -0.394  1.00  0.00           H  
HETATM  100  H45 UNL     1      -3.078   1.261   0.396  1.00  0.00           H  
HETATM  101  H46 UNL     1      -2.187   0.923  -1.179  1.00  0.00           H  
HETATM  102  H47 UNL     1      -4.646   1.009  -1.400  1.00  0.00           H  
HETATM  103  H48 UNL     1      -4.047  -0.643  -1.747  1.00  0.00           H  
HETATM  104  H49 UNL     1      -4.534  -2.500   0.551  1.00  0.00           H  
HETATM  105  H50 UNL     1      -5.187  -2.143  -1.072  1.00  0.00           H  
HETATM  106  H51 UNL     1      -6.263  -2.215   0.448  1.00  0.00           H  
HETATM  107  H52 UNL     1      -4.278   0.323   3.501  1.00  0.00           H  
HETATM  108  H53 UNL     1      -6.246   1.880   2.316  1.00  0.00           H  
HETATM  109  H54 UNL     1      -6.769   0.718   3.583  1.00  0.00           H  
HETATM  110  H55 UNL     1      -7.139  -0.931   1.759  1.00  0.00           H  
HETATM  111  H56 UNL     1      -5.942   1.463   0.280  1.00  0.00           H  
HETATM  112  H57 UNL     1      -7.276   1.109  -1.530  1.00  0.00           H  
HETATM  113  H58 UNL     1      -6.536  -0.488  -1.669  1.00  0.00           H  
HETATM  114  H59 UNL     1      -8.966  -0.466  -1.728  1.00  0.00           H  
HETATM  115  H60 UNL     1      -8.284  -1.622  -0.591  1.00  0.00           H  
HETATM  116  H61 UNL     1     -10.876  -0.635   1.665  1.00  0.00           H  
HETATM  117  H62 UNL     1     -10.328  -1.883   0.396  1.00  0.00           H  
HETATM  118  H63 UNL     1      -9.333  -1.464   1.774  1.00  0.00           H  
HETATM  119  H64 UNL     1      -9.536   1.555  -1.145  1.00  0.00           H  
HETATM  120  H65 UNL     1     -11.937   0.169   0.172  1.00  0.00           H  
HETATM  121  H66 UNL     1     -11.162  -1.152  -1.608  1.00  0.00           H  
HETATM  122  H67 UNL     1     -10.921   0.277  -2.710  1.00  0.00           H  
HETATM  123  H68 UNL     1     -12.530  -0.263  -2.252  1.00  0.00           H  
HETATM  124  H69 UNL     1     -12.003   2.458  -1.894  1.00  0.00           H  
HETATM  125  H70 UNL     1     -13.378   1.433  -1.528  1.00  0.00           H  
HETATM  126  H71 UNL     1     -13.757   3.488  -0.572  1.00  0.00           H  
HETATM  127  H72 UNL     1     -12.246   3.678   0.274  1.00  0.00           H  
HETATM  128  H73 UNL     1     -14.003   3.218   1.719  1.00  0.00           H  
HETATM  129  H74 UNL     1     -13.000   1.769   1.845  1.00  0.00           H  
HETATM  130  H75 UNL     1     -14.521   0.772   0.019  1.00  0.00           H  
HETATM  131  H76 UNL     1     -15.631   2.409  -1.140  1.00  0.00           H  
HETATM  132  H77 UNL     1     -15.630   3.486   0.304  1.00  0.00           H  
HETATM  133  H78 UNL     1     -16.859   2.178   0.210  1.00  0.00           H  
HETATM  134  H79 UNL     1     -15.174   1.355   2.858  1.00  0.00           H  
HETATM  135  H80 UNL     1     -15.506  -0.119   1.846  1.00  0.00           H  
HETATM  136  H81 UNL     1     -16.700   1.204   1.820  1.00  0.00           H  
HETATM  137  H82 UNL     1     -10.547   2.205   1.684  1.00  0.00           H  
HETATM  138  H83 UNL     1     -10.022   3.298   0.266  1.00  0.00           H  
HETATM  139  H84 UNL     1      -8.402   2.789   2.054  1.00  0.00           H  
HETATM  140  H85 UNL     1      -7.852   2.495   0.320  1.00  0.00           H  
HETATM  141  H86 UNL     1      -8.898   0.531   2.420  1.00  0.00           H  
HETATM  142  H87 UNL     1      -2.348  -0.299   2.411  1.00  0.00           H  
HETATM  143  H88 UNL     1      -2.973  -1.902   1.895  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    7   55
CONECT    7    8   67
CONECT    8    9   10   10
CONECT    9   68   69   70
CONECT   10   11   55
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   89   90
CONECT   21   22   91   92
CONECT   22   23   93   94
CONECT   23   24   95   96
CONECT   24   25   97   98
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   54   99
CONECT   29   30  100  101
CONECT   30   31  102  103
CONECT   31   32   33   37
CONECT   32  104  105  106
CONECT   33   34   34   54
CONECT   34   35  107
CONECT   35   36  108  109
CONECT   36   37   53  110
CONECT   37   38  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40   41   42   53
CONECT   41  116  117  118
CONECT   42   43   51  119
CONECT   43   44   45  120
CONECT   44  121  122  123
CONECT   45   46  124  125
CONECT   46   47  126  127
CONECT   47   48  128  129
CONECT   48   49   50  130
CONECT   49  131  132  133
CONECT   50  134  135  136
CONECT   51   52  137  138
CONECT   52   53  139  140
CONECT   53  141
CONECT   54  142  143
END

HMDB0112211
     RDKit          3D
CE(15M5)
143147  0  0  0  0  0  0  0  0999 V2000
   15.3918    5.1210    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226    4.1316    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9227    3.2912    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7993    2.5263    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953    1.5806    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0196    0.9168    0.8712 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 15-(3-methyl-5-pentylfuran-2-yl)pentadecanoic acid	HMDB
CE(monome(15,5))	HMDB
15m5 Cholesteryl ester	HMDB
MonoMe(15,5) cholesteryl ester	HMDB
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 15-(3-methyl-5-pentylfuran-2-yl)pentadecanoic acid	HMDB
CE(15M5)	SMPDB

Chemical Formula

C₅₂H₈₈O₃

Average Molecular Weight

761.273

Monoisotopic Molecular Weight

760.673346694

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 15-(3-methyl-5-pentylfuran-2-yl)pentadecanoate

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 15-(3-methyl-5-pentylfuran-2-yl)pentadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C52H88O3/c1-8-9-20-26-43-37-41(5)49(54-43)27-21-18-16-14-12-10-11-13-15-17-19-22-28-50(53)55-44-33-35-51(6)42(38-44)29-30-45-47-32-31-46(40(4)25-23-24-39(2)3)52(47,7)36-34-48(45)51/h29,37,39-40,44-48H,8-28,30-36,38H2,1-7H3

InChI Key

RTAPSGSAKCAUNM-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: HMDB0112211)

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	10.58	ALOGPS
logP	16.64	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-2.7	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	26	ChemAxon
Refractivity	235.37 m³·mol⁻¹	ChemAxon
Polarizability	102.2 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]+	282.11	31661259
DarkChem	[M-H]-	272.858	31661259
DeepCCS	[M+H]+	295.914	30932474
DeepCCS	[M-H]-	293.551	30932474
DeepCCS	[M-2H]-	326.654	30932474
DeepCCS	[M+Na]+	301.654	30932474
AllCCS	[M+H]+	281.3	32859911
AllCCS	[M+H-H2O]+	281.0	32859911
AllCCS	[M+NH4]+	281.5	32859911
AllCCS	[M+Na]+	281.6	32859911
AllCCS	[M-H]-	232.5	32859911
AllCCS	[M+Na-2H]-	239.9	32859911
AllCCS	[M+HCOO]-	248.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(15M5)	CCCCCC1=CC(C)=C(CCCCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	5043.7	Standard polar	33892256
CE(15M5)	CCCCCC1=CC(C)=C(CCCCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	5417.5	Standard non polar	33892256
CE(15M5)	CCCCCC1=CC(C)=C(CCCCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	5333.4	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(15M5) 10V, Positive-QTOF	splash10-03fr-1009001700-8a54cd41640765c7752d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 20V, Positive-QTOF	splash10-0kw0-2109000100-142679074d29f5efa74c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 40V, Positive-QTOF	splash10-0pdi-5109000000-3615cd6db05409dfe37b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 10V, Negative-QTOF	splash10-0a4i-0006000900-b1fea7ba78256ebd78ec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 20V, Negative-QTOF	splash10-000i-0109000200-4e4d788811ef12fcec21	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 40V, Negative-QTOF	splash10-00kr-1109000000-336e04791f533af60e13	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 10V, Negative-QTOF	splash10-0a4i-0002000900-8eaea8b64d33f936a087	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 20V, Negative-QTOF	splash10-0a4i-0105002900-81e3476da1d3f5a0f456	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 40V, Negative-QTOF	splash10-0aba-9802003500-e205cd208c24d33cc717	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 10V, Positive-QTOF	splash10-02tc-1129001600-87588723f47731ecb9ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 20V, Positive-QTOF	splash10-0a4l-9015001200-a961a2c9d7869fa74519	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(15M5) 40V, Positive-QTOF	splash10-0ab9-9543103100-4e94751e57fb0931e5e2	2021-09-24	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

131819654

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

Ishii K, Okajima H, Koyamatsu T, Okada Y, Watanabe H: The composition of furan fatty acids in the crayfish. Lipids. 1988 Jul;23(7):694-700. doi: 10.1007/BF02535671. [PubMed:27520122 ]
Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.

Showing metabocard for CE(15M5) (HMDB0112211)

MOL for HMDB0112211 (CE(15M5))

3D MOL for HMDB0112211 (CE(15M5))

3D SDF for HMDB0112211 (CE(15M5))

3D-SDF for HMDB0112211 (CE(15M5))

PDB for HMDB0112211 (CE(15M5))

3D PDB for HMDB0112211 (CE(15M5))

SMILES for HMDB0112211 (CE(15M5))

INCHI for HMDB0112211 (CE(15M5))

Structure for HMDB0112211 (CE(15M5))

3D Structure for HMDB0112211 (CE(15M5))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra