MiMeDB: Showing metabocard for CE(14:0) (MMDBc0047794)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:42:57 UTC

Update Date

2022-09-01 01:59:03 UTC

Metabolite ID

MMDBc0047794

Metabolite Identification

Common Name

CE(14:0)

Description

CE(14:0) belongs to the family of cholesteryl esters, whose structure is characetized by a cholesterol esterified at the 3-position with a fatty acid. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). CE(14:0) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.

Structure

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


  Mrv0541 02231220492D          

 47 50  0  0  1  0            999 V2000
   18.2937   -9.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5839   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7429   -6.8673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7429   -7.6923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0285   -8.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3140   -7.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5235   -6.6159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0285   -6.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5632   -8.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5235   -7.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3140   -6.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0050   -7.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0417   -8.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7798   -5.8318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7429   -6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5566   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7986   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3008   -9.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5696   -7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7848   -9.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0167   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5871   -5.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0097   -8.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2289   -5.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8434   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6507   -4.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9070   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5808   -8.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647   -9.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3560   -3.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7142   -3.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518   -8.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4358   -9.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7230   -8.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0069   -9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2940   -8.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5779   -9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650   -8.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1491   -9.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4362   -8.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201   -9.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911   -9.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8128   -8.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0388   -7.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3218   -8.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1756   -6.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 44  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 45  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 46  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 47  1  6  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0006725
     RDKit          3D
CE(14:0)
115118  0  0  0  0  0  0  0  0999 V2000
   13.8163    1.8015   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0959    1.0945   -2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    0.6499   -2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711    1.6522   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7964    2.4337   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7697    1.6823    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    0.9492    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629    0.1871    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232   -0.5483    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -1.5347    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -2.3447    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.8092    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -0.8319    2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -0.5993    1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    0.2116    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -1.2271    0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -1.0441    0.6573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9972   -0.5280   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -0.1498   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.3709   -0.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4121   -2.0958   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -2.3193    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -3.1822    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -3.2898    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -2.0596   -0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6991   -0.9205   -0.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2771    0.2147   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.7535   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -0.3537   -0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0469   -0.8103   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -1.5214    0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1021   -2.3730    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583   -1.3709    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720   -0.0677    0.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3457    1.1780    0.7012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3311    1.2264    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384    1.5377   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6953    2.8155   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9579    2.9728    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0213    1.9542   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2624    2.1860    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3730    2.2438   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -2.3446    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8644    2.9084   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5549    1.4815   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9186    1.5089   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6903    0.1553   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2102    1.6935   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6352   -0.2110   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3810    0.1529   -3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5257    2.3253   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    1.0973   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    3.1288   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    3.1664   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    2.4586    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6159    1.0479    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158    1.6864    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2964    0.2568   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432   -0.6264    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138    0.8086    3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    0.2773    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827   -1.1115    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7022   -2.2198    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   -1.0631    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -3.1312    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -3.0349    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -1.3918    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -2.7027    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -1.0870    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    0.2074    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -0.3073    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.2869   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.4077   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.3593   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.5066    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -2.4691   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.4586   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -2.9834   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -3.8948    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -3.4865    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -4.1949   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -2.3110   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.5606    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.0062   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -0.1309   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.5859   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    1.0175    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821   -1.8008   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494   -0.8435   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.1177   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -1.0914    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986   -2.9573    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -3.0506   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9873   -1.6233    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988   -1.5507    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    0.0153    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    2.0148    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3239    0.8532    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322    0.4857    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2759    2.1866    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099    0.7456   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2358    1.5276   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    3.0378   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9953    3.6260   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4206    3.9690   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9279    3.0782    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6598    0.9232   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5777    3.2435    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0611    2.0146    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0851    1.5316    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4580    2.0635   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8379    1.5296   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671    3.2900   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -2.5429    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -3.1863    0.4189 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
  4  5  1  0
  5  6  1  0
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M  END


  Mrv0541 02231220492D          

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   22.7429   -6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5566   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0047794

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1

> <INCHI_KEY>
SJDMTGSQPOFVLR-ZPQCIJQQSA-N

> <FORMULA>
C41H72O2

> <MOLECULAR_WEIGHT>
597.0092

> <EXACT_MASS>
596.553231548

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
79.81092947273375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl tetradecanoate

> <ALOGPS_LOGP>
10.29

> <JCHEM_LOGP>
13.144805603

> <ALOGPS_LOGS>
-7.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
185.00589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesteryl myristate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006725
     RDKit          3D
CE(14:0)
115118  0  0  0  0  0  0  0  0999 V2000
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   -3.3037   -4.1949   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -2.3110   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.5606    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.0062   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -0.1309   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.5859   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    1.0175    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821   -1.8008   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494   -0.8435   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.1177   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -1.0914    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986   -2.9573    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -3.0506   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9873   -1.6233    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988   -1.5507    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    0.0153    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    2.0148    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3239    0.8532    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322    0.4857    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2759    2.1866    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099    0.7456   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2358    1.5276   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    3.0378   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9953    3.6260   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4206    3.9690   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9279    3.0782    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6598    0.9232   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5777    3.2435    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0611    2.0146    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0851    1.5316    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4580    2.0635   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8379    1.5296   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671    3.2900   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -2.5429    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -3.1863    0.4189 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
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 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 40 42  1  0
 22 43  1  0
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 34 29  1  0
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  1 44  1  0
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  2 47  1  0
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 43114  1  0
 43115  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      34.148 -17.520   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.823 -15.204   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      42.453 -12.819   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.453 -14.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.120 -15.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.786 -14.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.911 -12.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.120 -12.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.385 -15.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.911 -14.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.786 -12.819   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.809 -13.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.145 -16.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.389 -10.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.453 -11.279   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.372 -16.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.957 -14.271   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.761 -17.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.397 -13.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.932 -17.590   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.498 -15.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.896 -10.568   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.485 -16.755   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.361  -9.740   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.374  -9.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.881  -8.787   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.360  -7.323   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.817 -16.744   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.481 -17.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.331  -6.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.867  -7.006   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.150 -16.734   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.813 -17.499   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.483 -16.724   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.146 -17.489   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.815 -16.714   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.479 -17.479   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.148 -16.703   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.812 -17.468   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.481 -16.693   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.144 -17.458   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.814 -16.683   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.477 -17.448   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      42.584 -15.584   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      41.139 -13.555   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      39.801 -15.745   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      45.128 -12.159   0.000  0.00  0.00           H+0
CONECT    1   23   28                                                       
CONECT    2   28                                                            
CONECT    3    4    7    8   15                                             
CONECT    4    3    5   10   44                                             
CONECT    5    4    6   13   45                                             
CONECT    6    5    9   11   46                                             
CONECT    7    3   12   14   47                                             
CONECT    8    3   11                                                       
CONECT    9    6   16   17   19                                             
CONECT   10    4   12                                                       
CONECT   11    6    8                                                       
CONECT   12    7   10                                                       
CONECT   13    5   18                                                       
CONECT   14    7   22   24                                                  
CONECT   15    3                                                            
CONECT   16    9   18   20                                                  
CONECT   17    9   21                                                       
CONECT   18   13   16                                                       
CONECT   19    9                                                            
CONECT   20   16   23                                                       
CONECT   21   17   23                                                       
CONECT   22   14   25                                                       
CONECT   23    1   20   21                                                  
CONECT   24   14                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   30   31                                                  
CONECT   28    1    2   29                                                  
CONECT   29   28   32                                                       
CONECT   30   27                                                            
CONECT   31   27                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0006725
HETATM    1  C1  UNL     1      13.816   1.801  -1.277  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.096   1.094  -2.350  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.706   0.650  -2.129  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.671   1.652  -1.819  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.796   2.434  -0.566  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.770   1.682   0.711  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.440   0.949   0.841  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.363   0.187   2.120  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.023  -0.548   2.294  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.788  -1.535   1.210  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.575  -2.345   1.333  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.221  -1.809   1.305  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.743  -0.832   2.304  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.272  -0.599   1.993  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.660   0.212   2.718  1.00  0.00           O  
HETATM   16  O2  UNL     1       2.613  -1.227   0.977  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.263  -1.044   0.657  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.997  -0.528  -0.716  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.482  -0.150  -0.783  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.364  -1.371  -0.661  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.412  -2.096  -1.972  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.852  -2.319   0.375  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.727  -3.182   0.860  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.131  -3.290   0.480  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.735  -2.060  -0.143  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.699  -0.921  -0.200  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.277   0.215  -1.009  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.492   0.753  -0.296  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.500  -0.354  -0.187  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.047  -0.810  -1.483  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.872  -1.521   0.603  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.102  -2.373   0.740  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.258  -1.371   0.944  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.572  -0.068   0.832  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.346   1.178   0.701  1.00  0.00           C  
HETATM   36  C34 UNL     1      -8.331   1.226   1.841  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.938   1.538  -0.580  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.695   2.815  -0.680  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.958   2.973   0.071  1.00  0.00           C  
HETATM   40  C38 UNL     1     -11.021   1.954  -0.372  1.00  0.00           C  
HETATM   41  C39 UNL     1     -12.262   2.186   0.447  1.00  0.00           C  
HETATM   42  C40 UNL     1     -11.373   2.244  -1.827  1.00  0.00           C  
HETATM   43  C41 UNL     1       0.527  -2.345   0.870  1.00  0.00           C  
HETATM   44  H1  UNL     1      13.864   2.908  -1.408  1.00  0.00           H  
HETATM   45  H2  UNL     1      13.555   1.482  -0.251  1.00  0.00           H  
HETATM   46  H3  UNL     1      14.919   1.509  -1.354  1.00  0.00           H  
HETATM   47  H4  UNL     1      13.690   0.155  -2.598  1.00  0.00           H  
HETATM   48  H5  UNL     1      13.210   1.694  -3.306  1.00  0.00           H  
HETATM   49  H6  UNL     1      11.635  -0.211  -1.399  1.00  0.00           H  
HETATM   50  H7  UNL     1      11.381   0.153  -3.099  1.00  0.00           H  
HETATM   51  H8  UNL     1      10.526   2.325  -2.713  1.00  0.00           H  
HETATM   52  H9  UNL     1       9.686   1.097  -1.786  1.00  0.00           H  
HETATM   53  H10 UNL     1      11.679   3.129  -0.563  1.00  0.00           H  
HETATM   54  H11 UNL     1       9.926   3.166  -0.508  1.00  0.00           H  
HETATM   55  H12 UNL     1      10.736   2.459   1.534  1.00  0.00           H  
HETATM   56  H13 UNL     1      11.616   1.048   0.951  1.00  0.00           H  
HETATM   57  H14 UNL     1       8.616   1.686   0.798  1.00  0.00           H  
HETATM   58  H15 UNL     1       9.296   0.257  -0.021  1.00  0.00           H  
HETATM   59  H16 UNL     1      10.143  -0.626   2.113  1.00  0.00           H  
HETATM   60  H17 UNL     1       9.514   0.809   3.004  1.00  0.00           H  
HETATM   61  H18 UNL     1       7.292   0.277   2.346  1.00  0.00           H  
HETATM   62  H19 UNL     1       8.083  -1.112   3.254  1.00  0.00           H  
HETATM   63  H20 UNL     1       8.702  -2.220   1.207  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.863  -1.063   0.184  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.628  -3.131   0.482  1.00  0.00           H  
HETATM   66  H23 UNL     1       6.703  -3.035   2.237  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.966  -1.392   0.280  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.504  -2.703   1.369  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.911  -1.087   3.348  1.00  0.00           H  
HETATM   70  H27 UNL     1       5.159   0.207   2.136  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.850  -0.307   1.380  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.150  -1.287  -1.520  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.561   0.408  -0.905  1.00  0.00           H  
HETATM   74  H31 UNL     1      -0.692   0.359  -1.741  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.712   0.507   0.100  1.00  0.00           H  
HETATM   76  H33 UNL     1      -0.392  -2.469  -2.227  1.00  0.00           H  
HETATM   77  H34 UNL     1      -1.765  -1.459  -2.803  1.00  0.00           H  
HETATM   78  H35 UNL     1      -2.070  -2.983  -1.906  1.00  0.00           H  
HETATM   79  H36 UNL     1      -1.374  -3.895   1.628  1.00  0.00           H  
HETATM   80  H37 UNL     1      -3.729  -3.486   1.418  1.00  0.00           H  
HETATM   81  H38 UNL     1      -3.304  -4.195  -0.142  1.00  0.00           H  
HETATM   82  H39 UNL     1      -3.911  -2.311  -1.207  1.00  0.00           H  
HETATM   83  H40 UNL     1      -2.621  -0.561   0.846  1.00  0.00           H  
HETATM   84  H41 UNL     1      -2.527   1.006  -1.088  1.00  0.00           H  
HETATM   85  H42 UNL     1      -3.509  -0.131  -2.036  1.00  0.00           H  
HETATM   86  H43 UNL     1      -4.910   1.586  -0.872  1.00  0.00           H  
HETATM   87  H44 UNL     1      -4.171   1.018   0.732  1.00  0.00           H  
HETATM   88  H45 UNL     1      -5.682  -1.801  -1.844  1.00  0.00           H  
HETATM   89  H46 UNL     1      -7.149  -0.843  -1.460  1.00  0.00           H  
HETATM   90  H47 UNL     1      -5.779  -0.118  -2.340  1.00  0.00           H  
HETATM   91  H48 UNL     1      -4.536  -1.091   1.561  1.00  0.00           H  
HETATM   92  H49 UNL     1      -5.999  -2.957   1.675  1.00  0.00           H  
HETATM   93  H50 UNL     1      -6.269  -3.051  -0.092  1.00  0.00           H  
HETATM   94  H51 UNL     1      -7.987  -1.623   0.155  1.00  0.00           H  
HETATM   95  H52 UNL     1      -7.699  -1.551   1.958  1.00  0.00           H  
HETATM   96  H53 UNL     1      -5.970   0.015   1.818  1.00  0.00           H  
HETATM   97  H54 UNL     1      -6.600   2.015   0.965  1.00  0.00           H  
HETATM   98  H55 UNL     1      -9.324   0.853   1.636  1.00  0.00           H  
HETATM   99  H56 UNL     1      -7.932   0.486   2.632  1.00  0.00           H  
HETATM  100  H57 UNL     1      -8.276   2.187   2.419  1.00  0.00           H  
HETATM  101  H58 UNL     1      -8.710   0.746  -0.903  1.00  0.00           H  
HETATM  102  H59 UNL     1      -7.236   1.528  -1.448  1.00  0.00           H  
HETATM  103  H60 UNL     1      -8.857   3.038  -1.771  1.00  0.00           H  
HETATM  104  H61 UNL     1      -7.995   3.626  -0.276  1.00  0.00           H  
HETATM  105  H62 UNL     1     -10.421   3.969  -0.282  1.00  0.00           H  
HETATM  106  H63 UNL     1      -9.928   3.078   1.141  1.00  0.00           H  
HETATM  107  H64 UNL     1     -10.660   0.923  -0.276  1.00  0.00           H  
HETATM  108  H65 UNL     1     -12.578   3.244   0.337  1.00  0.00           H  
HETATM  109  H66 UNL     1     -12.061   2.015   1.534  1.00  0.00           H  
HETATM  110  H67 UNL     1     -13.085   1.532   0.085  1.00  0.00           H  
HETATM  111  H68 UNL     1     -12.458   2.064  -1.945  1.00  0.00           H  
HETATM  112  H69 UNL     1     -10.838   1.530  -2.488  1.00  0.00           H  
HETATM  113  H70 UNL     1     -11.167   3.290  -2.061  1.00  0.00           H  
HETATM  114  H71 UNL     1       0.543  -2.543   1.979  1.00  0.00           H  
HETATM  115  H72 UNL     1       1.081  -3.186   0.419  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   43   71
CONECT   18   19   72   73
CONECT   19   20   74   75
CONECT   20   21   22   26
CONECT   21   76   77   78
CONECT   22   23   23   43
CONECT   23   24   79
CONECT   24   25   80   81
CONECT   25   26   31   82
CONECT   26   27   83
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   30   31   34
CONECT   30   88   89   90
CONECT   31   32   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96
CONECT   35   36   37   97
CONECT   36   98   99  100
CONECT   37   38  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41   42  107
CONECT   41  108  109  110
CONECT   42  111  112  113
CONECT   43  114  115
END

HMDB0006725
     RDKit          3D
CE(14:0)
115118  0  0  0  0  0  0  0  0999 V2000
   13.8163    1.8015   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0959    1.0945   -2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    0.6499   -2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711    1.6522   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7964    2.4337   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7697    1.6823    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    0.9492    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629    0.1871    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232   -0.5483    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -1.5347    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -2.3447    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.8092    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -0.8319    2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -0.5993    1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    0.2116    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -1.2271    0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -1.0441    0.6573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9972   -0.5280   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -0.1498   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.3709   -0.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4121   -2.0958   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -2.3193    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -3.1822    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -3.2898    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -2.0596   -0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6991   -0.9205   -0.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2771    0.2147   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.7535   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -0.3537   -0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0469   -0.8103   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -1.5214    0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1021   -2.3730    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583   -1.3709    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720   -0.0677    0.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3457    1.1780    0.7012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3311    1.2264    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384    1.5377   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6953    2.8155   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9579    2.9728    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0213    1.9542   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2624    2.1860    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3730    2.2438   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -2.3446    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8644    2.9084   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5549    1.4815   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9186    1.5089   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6903    0.1553   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2102    1.6935   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6352   -0.2110   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3810    0.1529   -3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5257    2.3253   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    1.0973   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    3.1288   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    3.1664   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    2.4586    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6159    1.0479    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158    1.6864    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2964    0.2568   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432   -0.6264    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138    0.8086    3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    0.2773    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827   -1.1115    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7022   -2.2198    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   -1.0631    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -3.1312    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -3.0349    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -1.3918    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -2.7027    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -1.0870    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    0.2074    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -0.3073    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.2869   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.4077   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.3593   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.5066    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -2.4691   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.4586   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -2.9834   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -3.8948    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -3.4865    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -4.1949   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -2.3110   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.5606    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.0062   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -0.1309   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.5859   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    1.0175    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821   -1.8008   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494   -0.8435   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.1177   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -1.0914    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986   -2.9573    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -3.0506   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9873   -1.6233    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988   -1.5507    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    0.0153    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    2.0148    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3239    0.8532    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322    0.4857    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2759    2.1866    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099    0.7456   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2358    1.5276   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    3.0378   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9953    3.6260   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4206    3.9690   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9279    3.0782    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6598    0.9232   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5777    3.2435    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0611    2.0146    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0851    1.5316    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4580    2.0635   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8379    1.5296   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671    3.2900   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -2.5429    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -3.1863    0.4189 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 22 43  1  0
 43 17  1  0
 26 20  1  0
 34 29  1  0
 31 25  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 17 71  1  1
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  6
 26 83  1  1
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  1
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  1
 35 97  1  1
 36 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
M  END

Synonyms

Value	Source
1-Myristoyl-cholesterol	ChEBI
CE(14:0/0:0)	ChEBI
Cholesterol 1-tetradecanoic acid	ChEBI
Cholesterol ester(14:0)	ChEBI
Cholesterol ester(14:0/0:0)	ChEBI
Cholesteryl tetradecanoate	ChEBI
Cholesterol 1-tetradecanoate	Generator
Cholesteryl tetradecanoic acid	Generator
Cholesteryl myristate	MeSH
CE(14:0)	Lipid Annotator, ChEBI
14:0 cholesterol ester	Lipid Annotator, HMDB
cholesterol 1-myristoic acid	Lipid Annotator, HMDB
cholesteryl 1-myristoic acid	Lipid Annotator, HMDB
cholesteryl 1-tetradecanoic acid	Lipid Annotator, HMDB
cholesterol 1-myristoate	Lipid Annotator, HMDB
cholesteryl 1-tetradecanoate	Lipid Annotator, HMDB
cholesteryl 1-myristoate	Lipid Annotator, HMDB
1-tetradecanoyl-cholesterol	Lipid Annotator, HMDB
Cholest-5-en-3-ol (3beta)-tetradecanoate	HMDB
Cholest-5-en-3-ol (3beta)-tetradecanoic acid	HMDB
Cholest-5-en-3beta-yl myristate	HMDB
Cholest-5-en-3beta-yl tetradecanoate	HMDB
Cholest-5-en-3beta-yl tetradecanoic acid	HMDB
Cholesterol myristate	HMDB
Cholestryl myristate	HMDB
Cholestryl myristic acid	HMDB

Molecular Formula

C₄₁H₇₂O₂

Average Mass

597.0092

Monoisotopic Mass

596.553231548

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl tetradecanoate

Traditional Name

cholesteryl myristate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1

InChI Key

SJDMTGSQPOFVLR-ZPQCIJQQSA-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholesterol ester (CHEBI:84304 )
Steryl esters (LMST01020004 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.4e-06 g/L	ALOGPS
logP	10.29	ALOGPS
logP	13.14	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	185.01 m³·mol⁻¹	ChemAxon
Polarizability	79.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4507290000-3f06572890d319781b7b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1234090000-086ee9c6ba5fe624ef7d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-029i-4629130000-78d47c2b38941bb08a07	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-4809110000-ea18e9a0b8a1032372ee	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0014090000-e27e6d10d38f16cbe8fc	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0139130000-b19ede8d7712f9ad5265	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0673-2029000000-d910fd5a36d78e535dcb	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-6124090000-365bd93afde92e502b90	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9210020000-2b8a648e3a36907b8c55	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9210100000-2b34197ec1fb87b8955e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-6e6dbfc2715e46f9dcef	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-0091070000-e8c558e28d035b95c283	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-2930020000-ea5df74ce3b18798a269	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191743	Phosphatidylcholine-sterol acyltransferase	Enzyme	P04180	Homo sapiens
MMDBp0191897	Lysosomal acid lipase/cholesteryl ester hydrolase	Enzyme	P38571	Homo sapiens
MMDBp0191911	Bile salt-activated lipase	Unknown	P19835	Homo sapiens
MMDBp0192154	Liver carboxylesterase 1	Enzyme	P23141	Homo sapiens
MMDBp0192156	Sterol O-acyltransferase 2	Enzyme	O75908	Homo sapiens
MMDBp0192159	Sterol O-acyltransferase 1	Enzyme	P35610	Homo sapiens
MMDBp0193462	Scavenger receptor class B member 1	Enzyme	Q8WTV0	Homo sapiens
MMDBp0196462	Neutral cholesterol ester hydrolase 1	Enzyme	Q6PIU2	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0010202	CE(14:0)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894
MMDBr0010222	Cholesterol	CE(14:0)	sterol O-acyltransferase 1	VMH; KEGG	30371894
MMDBr0010241	CE(14:0)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	80	2			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299

External Links

HMDB ID

HMDB0006725

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024041

KNApSAcK ID

Not Available

Chemspider ID

89882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99486

PDB ID

Not Available

ChEBI ID

84304

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for CE(14:0) (MMDBc0047794)

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