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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:46:22 UTC

Update Date

2022-11-30 19:24:26 UTC

HMDB ID

HMDB0112231

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(9F5)

Description

CE(9F5) 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(9F5) refers to the furan fatty acid's 9-carbon carboxyalkyl moiety, the non-methylated furan moiety, and its 5-carbon alkyl moiety.

Structure

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


  Mrv1652309081718462D          

 48 52  0  0  0  0            999 V2000
    6.3987   -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
   -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
    6.0632   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -0.9356    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
   -0.7145    2.0625    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
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -0.1819    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
   -2.1434    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
    4.0866   -0.0957    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
   -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
    4.1636    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    1.9856    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
   -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
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.6580    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
   -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
   -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
    2.9441    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
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 27 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 33 17  1  0  0  0  0
 34  4  1  0  0  0  0
 34 18  1  0  0  0  0
 35 22  2  0  0  0  0
 35 32  1  0  0  0  0
 36 19  1  0  0  0  0
 36 23  2  0  0  0  0
 37 20  1  0  0  0  0
 37 24  2  0  0  0  0
 38 28  1  0  0  0  0
 38 32  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 40 34  1  0  0  0  0
 41 27  1  0  0  0  0
 41 39  1  0  0  0  0
 42 29  1  0  0  0  0
 42 39  1  0  0  0  0
 43 21  1  0  0  0  0
 44  5  1  0  0  0  0
 44 30  1  0  0  0  0
 44 35  1  0  0  0  0
 44 42  1  0  0  0  0
 45  6  1  0  0  0  0
 45 31  1  0  0  0  0
 45 40  1  0  0  0  0
 45 41  1  0  0  0  0
 46 43  2  0  0  0  0
 47 36  1  0  0  0  0
 47 37  1  0  0  0  0
 48 38  1  0  0  0  0
 48 43  1  0  0  0  0
M  END

HMDB0112231
     RDKit          3D
CE(9F5)
122126  0  0  0  0  0  0  0  0999 V2000
   13.4731   -2.9329   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0844   -3.7440   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2497   -2.9845    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -1.7386    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9448   -1.9990    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405   -0.6764    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8546    0.5582    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8476    1.4928    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    0.7884    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    1.4032    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.7322   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788    2.6611   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    3.0630   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    3.7974   -2.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    3.2614   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    1.9479   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    1.4664   -3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    1.2281   -1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    1.3601   -0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.8451   -1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    0.6251   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -0.7307    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -0.9727    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    0.1639    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    0.3459    2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    1.3370   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    1.9725   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    1.5793   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    0.9610    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -0.1506    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -0.4458    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -0.4544    2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1897    0.1586    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478    1.4751    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237   -0.6683    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1821   -1.3647    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8908   -0.4540    2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2014   -2.2849    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398   -1.5558    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1426   -2.4740   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0922   -1.7242   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8525   -0.6680   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4136   -1.1978   -2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   -1.6013   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268   -0.6178   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635    0.5308    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    1.7546    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573   -0.4890    1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5677   -2.7183   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423   -3.5476   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9522   -1.9753   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0827   -4.1786   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -4.6102   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631   -3.6727    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3178   -2.6913    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5956   -1.3342    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7391   -0.9604    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5903   -2.6283    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6431   -2.4645    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9397    0.7438    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    2.5606    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    2.2845    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134    0.6429    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    0.8238   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.2878    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    3.5826   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7991    2.1445   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870    3.7412   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    2.1820   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    4.7799   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    4.1683   -3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651    3.2708   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    4.0599   -2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    1.2086   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442    2.0931   -4.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    2.1202   -3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.4667   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.8011    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.2051    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -1.3771   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -1.1190   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -1.9018    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.3577    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.5157    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    1.3343    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    2.8555   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    0.9316   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    2.4720   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302    1.7796    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.1119    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -1.3832    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.3538    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   -1.5302    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    0.0223    3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    2.2433    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    1.3964    2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5777    1.8577    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9782   -0.0091    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5489   -2.0184    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3263   -0.3090    3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1104    0.4930    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8607   -0.8964    3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7018   -3.0759    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7868   -2.7411    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6892   -0.7348    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5689   -1.0826   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7745   -2.9966    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6675   -3.2557   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8386   -2.4883   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7242   -0.8879    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309081718462D          

 48 52  0  0  0  0            999 V2000
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 48 38  1  0  0  0  0
 48 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112231

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O3/c1-7-8-13-19-36-23-24-37(47-36)20-14-11-9-10-12-15-21-43(46)48-38-28-30-44(5)35(32-38)22-25-39-41-27-26-40(34(4)18-16-17-33(2)3)45(41,6)31-29-42(39)44/h22-24,33-34,38-42H,7-21,25-32H2,1-6H3

> <INCHI_KEY>
KLHNPHUCFHIDCP-UHFFFAOYSA-N

> <FORMULA>
C45H74O3

> <MOLECULAR_WEIGHT>
663.084

> <EXACT_MASS>
662.563796243

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.65443863354116

> <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 9-(5-pentylfuran-2-yl)nonanoate

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
13.460463812666665

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.757491108459129

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
202.71850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-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 9-(5-pentylfuran-2-yl)nonanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112231
     RDKit          3D
CE(9F5)
122126  0  0  0  0  0  0  0  0999 V2000
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    8.9573   -0.4890    1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5986    0.8238   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.2878    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    3.5826   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7991    2.1445   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870    3.7412   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    2.1820   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    4.7799   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    4.1683   -3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651    3.2708   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    4.0599   -2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    1.2086   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442    2.0931   -4.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    2.1202   -3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.4667   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.8011    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.2051    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -1.3771   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -1.1190   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -1.9018    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.3577    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.5157    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    1.3343    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    2.8555   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    0.9316   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    2.4720   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302    1.7796    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.1119    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -1.3832    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.3538    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   -1.5302    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    0.0223    3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    2.2433    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    1.3964    2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5777    1.8577    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9782   -0.0091    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5489   -2.0184    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3263   -0.3090    3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1104    0.4930    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8607   -0.8964    3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7018   -3.0759    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7868   -2.7411    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6892   -0.7348    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5689   -1.0826   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7745   -2.9966    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6675   -3.2557   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8386   -2.4883   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7242   -0.8879    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9087   -0.6789   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4740    0.3605   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1268   -0.1286   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0184   -1.4274   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4469   -1.7601   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3902   -2.0460   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006   -2.3464    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.3185   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   -1.0772   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047    1.4203   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.1590    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    2.6249   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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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      11.944  -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     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.165   9.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.318  -1.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.786  -1.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.160  -0.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.927  11.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.433  11.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.451   9.961   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.628  -0.179   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.772   2.562   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.742   3.706   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.374   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.469   5.684   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.909  13.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.945   9.641   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.002   1.228   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.469   8.176   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.004   7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.496   1.548   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   33                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7    1    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13    8   19                                                       
CONECT   14   11   20                                                       
CONECT   15   12   21                                                       
CONECT   16   17   18                                                       
CONECT   17   16   33                                                       
CONECT   18   16   34                                                       
CONECT   19   13   36                                                       
CONECT   20   14   37                                                       
CONECT   21   15   43                                                       
CONECT   22   25   35                                                       
CONECT   23   24   36                                                       
CONECT   24   23   37                                                       
CONECT   25   22   39                                                       
CONECT   26   27   40                                                       
CONECT   27   26   41                                                       
CONECT   28   30   38                                                       
CONECT   29   31   42                                                       
CONECT   30   28   44                                                       
CONECT   31   29   45                                                       
CONECT   32   35   38                                                       
CONECT   33    2    3   17                                                  
CONECT   34    4   18   40                                                  
CONECT   35   22   32   44                                                  
CONECT   36   19   23   47                                                  
CONECT   37   20   24   47                                                  
CONECT   38   28   32   48                                                  
CONECT   39   25   41   42                                                  
CONECT   40   26   34   45                                                  
CONECT   41   27   39   45                                                  
CONECT   42   29   39   44                                                  
CONECT   43   21   46   48                                                  
CONECT   44    5   30   35   42                                             
CONECT   45    6   31   40   41                                             
CONECT   46   43                                                            
CONECT   47   36   37                                                       
CONECT   48   38   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0112231
HETATM    1  C1  UNL     1      13.473  -2.933  -1.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.084  -3.744  -0.321  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.250  -2.985   0.954  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.436  -1.739   1.057  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.945  -1.999   0.970  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.241  -0.676   1.093  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.855   0.558   1.219  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.848   1.493   1.304  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.642   0.788   1.225  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.321   1.403   1.277  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.823   1.732  -0.130  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.779   2.661  -0.798  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.492   3.063  -2.185  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.303   3.797  -2.581  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.941   3.261  -2.433  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.679   1.948  -3.139  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.280   1.466  -3.041  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.747   1.228  -1.706  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.460   1.360  -0.685  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.428   0.845  -1.466  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.920   0.625  -0.161  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.397  -0.731   0.059  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.054  -0.973   0.054  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.880   0.164   0.698  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.325   0.346   2.105  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.452   1.337  -0.076  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.235   1.973  -0.888  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.648   1.579  -1.122  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.149   0.961   0.154  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.330  -0.151   0.691  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.815  -0.446   2.088  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.263  -0.454   2.323  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.190   0.159   1.365  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.748   1.475   1.881  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.324  -0.668   0.896  1.00  0.00           C  
HETATM   36  C34 UNL     1      -8.182  -1.365   1.873  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.891  -0.454   2.848  1.00  0.00           C  
HETATM   38  C36 UNL     1      -9.201  -2.285   1.225  1.00  0.00           C  
HETATM   39  C37 UNL     1     -10.140  -1.556   0.313  1.00  0.00           C  
HETATM   40  C38 UNL     1     -11.143  -2.474  -0.318  1.00  0.00           C  
HETATM   41  C39 UNL     1     -12.092  -1.724  -1.239  1.00  0.00           C  
HETATM   42  C40 UNL     1     -12.852  -0.668  -0.469  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.414  -1.198  -2.466  1.00  0.00           C  
HETATM   44  C42 UNL     1      -6.637  -1.601  -0.083  1.00  0.00           C  
HETATM   45  C43 UNL     1      -5.827  -0.618  -0.896  1.00  0.00           C  
HETATM   46  C44 UNL     1      -5.564   0.531   0.025  1.00  0.00           C  
HETATM   47  C45 UNL     1      -0.043   1.755   0.099  1.00  0.00           C  
HETATM   48  O3  UNL     1       8.957  -0.489   1.100  1.00  0.00           O  
HETATM   49  H1  UNL     1      14.568  -2.718  -1.546  1.00  0.00           H  
HETATM   50  H2  UNL     1      13.242  -3.548  -2.431  1.00  0.00           H  
HETATM   51  H3  UNL     1      12.952  -1.975  -1.627  1.00  0.00           H  
HETATM   52  H4  UNL     1      12.083  -4.179  -0.467  1.00  0.00           H  
HETATM   53  H5  UNL     1      13.791  -4.610  -0.270  1.00  0.00           H  
HETATM   54  H6  UNL     1      12.963  -3.673   1.779  1.00  0.00           H  
HETATM   55  H7  UNL     1      14.318  -2.691   1.065  1.00  0.00           H  
HETATM   56  H8  UNL     1      12.596  -1.334   2.096  1.00  0.00           H  
HETATM   57  H9  UNL     1      12.739  -0.960   0.355  1.00  0.00           H  
HETATM   58  H10 UNL     1      10.590  -2.628   1.813  1.00  0.00           H  
HETATM   59  H11 UNL     1      10.643  -2.464   0.031  1.00  0.00           H  
HETATM   60  H12 UNL     1      11.940   0.744   1.246  1.00  0.00           H  
HETATM   61  H13 UNL     1       9.964   2.561   1.411  1.00  0.00           H  
HETATM   62  H14 UNL     1       7.280   2.284   1.938  1.00  0.00           H  
HETATM   63  H15 UNL     1       6.613   0.643   1.740  1.00  0.00           H  
HETATM   64  H16 UNL     1       6.599   0.824  -0.700  1.00  0.00           H  
HETATM   65  H17 UNL     1       5.872   2.288   0.070  1.00  0.00           H  
HETATM   66  H18 UNL     1       7.965   3.583  -0.160  1.00  0.00           H  
HETATM   67  H19 UNL     1       8.799   2.144  -0.732  1.00  0.00           H  
HETATM   68  H20 UNL     1       8.387   3.741  -2.483  1.00  0.00           H  
HETATM   69  H21 UNL     1       7.707   2.182  -2.902  1.00  0.00           H  
HETATM   70  H22 UNL     1       6.312   4.780  -1.981  1.00  0.00           H  
HETATM   71  H23 UNL     1       6.476   4.168  -3.643  1.00  0.00           H  
HETATM   72  H24 UNL     1       4.565   3.271  -1.405  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.260   4.060  -2.933  1.00  0.00           H  
HETATM   74  H26 UNL     1       5.397   1.209  -2.740  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.944   2.093  -4.212  1.00  0.00           H  
HETATM   76  H28 UNL     1       2.629   2.120  -3.668  1.00  0.00           H  
HETATM   77  H29 UNL     1       3.256   0.467  -3.572  1.00  0.00           H  
HETATM   78  H30 UNL     1       1.769   0.801   0.540  1.00  0.00           H  
HETATM   79  H31 UNL     1       0.824  -1.205   0.995  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.840  -1.377  -0.763  1.00  0.00           H  
HETATM   81  H33 UNL     1      -1.410  -1.119  -0.986  1.00  0.00           H  
HETATM   82  H34 UNL     1      -1.289  -1.902   0.592  1.00  0.00           H  
HETATM   83  H35 UNL     1      -0.195   0.358   2.008  1.00  0.00           H  
HETATM   84  H36 UNL     1      -1.515  -0.516   2.765  1.00  0.00           H  
HETATM   85  H37 UNL     1      -1.570   1.334   2.542  1.00  0.00           H  
HETATM   86  H38 UNL     1      -1.878   2.856  -1.457  1.00  0.00           H  
HETATM   87  H39 UNL     1      -3.765   0.932  -2.013  1.00  0.00           H  
HETATM   88  H40 UNL     1      -4.282   2.472  -1.315  1.00  0.00           H  
HETATM   89  H41 UNL     1      -4.130   1.780   0.915  1.00  0.00           H  
HETATM   90  H42 UNL     1      -3.462  -1.112   0.111  1.00  0.00           H  
HETATM   91  H43 UNL     1      -3.311  -1.383   2.407  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.333   0.354   2.731  1.00  0.00           H  
HETATM   93  H45 UNL     1      -5.567  -1.530   2.510  1.00  0.00           H  
HETATM   94  H46 UNL     1      -5.467   0.022   3.333  1.00  0.00           H  
HETATM   95  H47 UNL     1      -5.905   2.243   1.799  1.00  0.00           H  
HETATM   96  H48 UNL     1      -6.987   1.396   2.943  1.00  0.00           H  
HETATM   97  H49 UNL     1      -7.578   1.858   1.247  1.00  0.00           H  
HETATM   98  H50 UNL     1      -7.978  -0.009   0.259  1.00  0.00           H  
HETATM   99  H51 UNL     1      -7.549  -2.018   2.511  1.00  0.00           H  
HETATM  100  H52 UNL     1      -8.326  -0.309   3.806  1.00  0.00           H  
HETATM  101  H53 UNL     1      -9.110   0.493   2.370  1.00  0.00           H  
HETATM  102  H54 UNL     1      -9.861  -0.896   3.191  1.00  0.00           H  
HETATM  103  H55 UNL     1      -8.702  -3.076   0.676  1.00  0.00           H  
HETATM  104  H56 UNL     1      -9.787  -2.741   2.046  1.00  0.00           H  
HETATM  105  H57 UNL     1     -10.689  -0.735   0.800  1.00  0.00           H  
HETATM  106  H58 UNL     1      -9.569  -1.083  -0.533  1.00  0.00           H  
HETATM  107  H59 UNL     1     -11.774  -2.997   0.413  1.00  0.00           H  
HETATM  108  H60 UNL     1     -10.668  -3.256  -0.959  1.00  0.00           H  
HETATM  109  H61 UNL     1     -12.839  -2.488  -1.562  1.00  0.00           H  
HETATM  110  H62 UNL     1     -12.724  -0.888   0.607  1.00  0.00           H  
HETATM  111  H63 UNL     1     -13.909  -0.679  -0.789  1.00  0.00           H  
HETATM  112  H64 UNL     1     -12.474   0.361  -0.736  1.00  0.00           H  
HETATM  113  H65 UNL     1     -11.127  -0.129  -2.400  1.00  0.00           H  
HETATM  114  H66 UNL     1     -12.018  -1.427  -3.352  1.00  0.00           H  
HETATM  115  H67 UNL     1     -10.447  -1.760  -2.585  1.00  0.00           H  
HETATM  116  H68 UNL     1      -7.390  -2.046  -0.746  1.00  0.00           H  
HETATM  117  H69 UNL     1      -6.001  -2.346   0.435  1.00  0.00           H  
HETATM  118  H70 UNL     1      -6.420  -0.318  -1.811  1.00  0.00           H  
HETATM  119  H71 UNL     1      -4.909  -1.077  -1.316  1.00  0.00           H  
HETATM  120  H72 UNL     1      -6.105   1.420  -0.429  1.00  0.00           H  
HETATM  121  H73 UNL     1       0.068   2.159   1.124  1.00  0.00           H  
HETATM  122  H74 UNL     1       0.170   2.625  -0.576  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7    7   48
CONECT    7    8   60
CONECT    8    9    9   61
CONECT    9   10   48
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   47   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   26   30
CONECT   25   83   84   85
CONECT   26   27   27   47
CONECT   27   28   86
CONECT   28   29   87   88
CONECT   29   30   46   89
CONECT   30   31   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   35   46
CONECT   34   95   96   97
CONECT   35   36   44   98
CONECT   36   37   38   99
CONECT   37  100  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42   43  109
CONECT   42  110  111  112
CONECT   43  113  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46  120
CONECT   47  121  122
END

HMDB0112231
     RDKit          3D
CE(9F5)
122126  0  0  0  0  0  0  0  0999 V2000
   13.4731   -2.9329   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0844   -3.7440   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2497   -2.9845    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -1.7386    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9448   -1.9990    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405   -0.6764    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8546    0.5582    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8476    1.4928    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    0.7884    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    1.4032    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.7322   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788    2.6611   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    3.0630   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    3.7974   -2.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    3.2614   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    1.9479   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    1.4664   -3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    1.2281   -1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    1.3601   -0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.8451   -1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    0.6251   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -0.7307    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -0.9727    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    0.1639    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    0.3459    2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    1.3370   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    1.9725   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    1.5793   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    0.9610    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -0.1506    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -0.4458    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -0.4544    2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1897    0.1586    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478    1.4751    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237   -0.6683    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1821   -1.3647    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8908   -0.4540    2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2014   -2.2849    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398   -1.5558    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1426   -2.4740   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0922   -1.7242   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8525   -0.6680   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4136   -1.1978   -2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   -1.6013   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268   -0.6178   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635    0.5308    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    1.7546    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573   -0.4890    1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5677   -2.7183   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423   -3.5476   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9522   -1.9753   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0827   -4.1786   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -4.6102   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631   -3.6727    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3178   -2.6913    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5956   -1.3342    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7391   -0.9604    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5903   -2.6283    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6431   -2.4645    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9397    0.7438    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    2.5606    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    2.2845    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134    0.6429    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    0.8238   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.2878    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    3.5826   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7991    2.1445   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870    3.7412   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    2.1820   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    4.7799   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    4.1683   -3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651    3.2708   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    4.0599   -2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    1.2086   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442    2.0931   -4.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    2.1202   -3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.4667   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.8011    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.2051    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -1.3771   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -1.1190   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -1.9018    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.3577    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.5157    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    1.3343    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    2.8555   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    0.9316   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    2.4720   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302    1.7796    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.1119    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -1.3832    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.3538    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   -1.5302    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    0.0223    3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    2.2433    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    1.3964    2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5777    1.8577    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9782   -0.0091    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5489   -2.0184    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3263   -0.3090    3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1104    0.4930    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8607   -0.8964    3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7018   -3.0759    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7868   -2.7411    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6892   -0.7348    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5689   -1.0826   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7745   -2.9966    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6675   -3.2557   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8386   -2.4883   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7242   -0.8879    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9087   -0.6789   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4740    0.3605   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1268   -0.1286   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0184   -1.4274   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4469   -1.7601   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3902   -2.0460   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006   -2.3464    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.3185   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   -1.0772   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047    1.4203   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.1590    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    2.6249   -0.5762 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
9F5 cholesteryl ester	SMPDB, HMDB
CE(9F5)	SMPDB
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 9-(5-pentylfuran-2-yl)nonanoic acid	Generator, HMDB

Chemical Formula

C₄₅H₇₄O₃

Average Molecular Weight

663.084

Monoisotopic Molecular Weight

662.563796243

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 9-(5-pentylfuran-2-yl)nonanoate

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 9-(5-pentylfuran-2-yl)nonanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C45H74O3/c1-7-8-13-19-36-23-24-37(47-36)20-14-11-9-10-12-15-21-43(46)48-38-28-30-44(5)35(32-38)22-25-39-41-27-26-40(34(4)18-16-17-33(2)3)45(41,6)31-29-42(39)44/h22-24,33-34,38-42H,7-21,25-32H2,1-6H3

InChI Key

KLHNPHUCFHIDCP-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: HMDB0112231)

Atherosclerosis (HMDB: HMDB0112231)

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	10.13	ALOGPS
logP	13.46	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-2.8	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	20	ChemAxon
Refractivity	202.72 m³·mol⁻¹	ChemAxon
Polarizability	86.65 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]+	258.599	31661259
DarkChem	[M-H]-	252.295	31661259
DeepCCS	[M+H]+	277.021	30932474
DeepCCS	[M-H]-	274.626	30932474
DeepCCS	[M-2H]-	307.511	30932474
DeepCCS	[M+Na]+	282.934	30932474
AllCCS	[M+H]+	262.3	32859911
AllCCS	[M+H-H2O]+	261.9	32859911
AllCCS	[M+NH4]+	262.6	32859911
AllCCS	[M+Na]+	262.7	32859911
AllCCS	[M-H]-	217.2	32859911
AllCCS	[M+Na-2H]-	223.3	32859911
AllCCS	[M+HCOO]-	230.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(9F5)	CCCCCC1=CC=C(CCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	4696.6	Standard polar	33892256
CE(9F5)	CCCCCC1=CC=C(CCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	4786.2	Standard non polar	33892256
CE(9F5)	CCCCCC1=CC=C(CCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	4733.3	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(9F5) 10V, Positive-QTOF	splash10-03di-1054019000-1d87d79df4454ef52097	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 20V, Positive-QTOF	splash10-0ap0-5149012000-b76dfc9919750509a806	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 40V, Positive-QTOF	splash10-0a4i-5019012000-df0a045bc129915c71c4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 10V, Negative-QTOF	splash10-03di-0024009000-28d7edc8945e2524c9fe	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 20V, Negative-QTOF	splash10-000i-0149003000-dd53a5cc3988ccc6b276	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 40V, Negative-QTOF	splash10-00kr-2129000000-2100d7e1c9c97f8b1566	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 10V, Positive-QTOF	splash10-02u9-4239016000-2f440cbe1550ec39f6fc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 20V, Positive-QTOF	splash10-0a4l-9310001000-961b4d608c79a61927f4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 40V, Positive-QTOF	splash10-0a4i-9710000000-bb10d5890372406e2c98	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 10V, Negative-QTOF	splash10-03di-0020009000-ea8b1c28c04a4eac57bc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 20V, Negative-QTOF	splash10-03di-0112029000-c7387407a8c68441b77f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(9F5) 40V, Negative-QTOF	splash10-052f-9422157000-ec94c0ff65f1a7f3abac	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131819674

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(9F5) (HMDB0112231)

MOL for HMDB0112231 (CE(9F5))

3D MOL for HMDB0112231 (CE(9F5))

3D SDF for HMDB0112231 (CE(9F5))

3D-SDF for HMDB0112231 (CE(9F5))

PDB for HMDB0112231 (CE(9F5))

3D PDB for HMDB0112231 (CE(9F5))

SMILES for HMDB0112231 (CE(9F5))

INCHI for HMDB0112231 (CE(9F5))

Structure for HMDB0112231 (CE(9F5))

3D Structure for HMDB0112231 (CE(9F5))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra