MiMeDB: Showing metabocard for CE(12:0) (MMDBc0047781)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:42:21 UTC

Update Date

2024-04-30 20:30:06 UTC

Metabolite ID

MMDBc0047781

Metabolite Identification

Common Name

CE(12:0)

Description

CE(12:0), also known as cholesteryl lauric acid, is a cholesteryl ester. 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). Lauric acid greatly increases total cholesterol, but much of its effect is on HDL cholesterol. Consequently, oils rich in lauric acid decrease the ratio of total to HDL cholesterol. (PMID:12716665 , 8644684 , 10030391 ).

Structure

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


  Mrv1652305271900052D          

 45 48  0  0  1  0            999 V2000
   16.7298   -4.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5145   -3.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9994   -4.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5145   -5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7298   -4.9601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0154   -5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3009   -4.9601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3009   -4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3009   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5864   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5864   -5.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8719   -4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1574   -5.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1574   -6.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8719   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8743   -3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1276   -3.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9122   -3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0838   -4.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8684   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   -5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4268   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6258   -4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4429   -6.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9560   -2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8246   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3747   -5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8743   -5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3429   -3.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9548   -4.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -5.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0139   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5850   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 18  1  1  0  0  0
  7 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 25  1  1  0  0  0
 17 12  1  0  0  0  0
 11 12  2  0  0  0  0
  6  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5 30  1  6  0  0  0
  8  7  1  0  0  0  0
  7 29  1  6  0  0  0
  6  7  1  0  0  0  0
 10  6  1  0  0  0  0
  6 32  1  1  0  0  0
  3  2  1  0  0  0  0
 19  2  1  0  0  0  0
  2 31  1  6  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 20 19  1  0  0  0  0
 19 27  1  6  0  0  0
 16 15  1  0  0  0  0
 16 26  1  1  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 28 23  1  0  0  0  0
 33 26  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
M  END

HMDB0002262
     RDKit          3D
CE(12:0)
109112  0  0  0  0  0  0  0  0999 V2000
  -12.4564    3.5793    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6663    2.4415    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4444    1.4178    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6638    0.2737    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4218   -0.7618    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6454   -0.2767   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2684    0.2252   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -0.8504    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381   -2.0347   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488   -1.6521   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942   -1.0820   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -2.0560   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.2364   -1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -1.6233   -0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -2.5369   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0121   -2.7933   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.5129   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.9659   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1801    0.4241   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.8800    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -2.5687    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -2.5122    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.1359    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8596   -0.9456   -0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3374    0.3935   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    0.2258   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.1487   -0.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3510    1.2731    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -1.1042    0.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9364   -1.2627    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807   -0.8128    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -0.3304   -0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0677    0.4876   -0.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3442   -0.2823   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.8911   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873    2.7205   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899    2.5609   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2178    2.7639    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7773    2.5496    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866    1.8310    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -2.0288    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4332    3.6399    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8813    4.5236    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6273    3.4410    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2277    1.9583    2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6644    2.7933    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9402    1.9389   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3931    1.0093    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7042    0.6087    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3078   -0.1876    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9042   -1.6573    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4117   -1.1184   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1574    0.5932   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6331   -1.0702   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922    0.6192   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3914    1.0360    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9484   -1.1941    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -0.3788    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598   -2.4227   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -2.7671   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179   -2.5899   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513   -0.9445   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -0.7889   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -0.1403   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.5277   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -3.0751   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -3.6240   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.7374   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -0.7985   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    0.9028    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    0.3587   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.0086   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -3.2080    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.3328    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -2.5793    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.4272    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -1.7259   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    1.1614   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.6568   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.9498   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -0.7818   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    1.2412    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    1.1411    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    2.2701    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.9355   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.6421    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -2.3442    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582   -0.0412    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -1.7181    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035   -1.2985   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    0.5181   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306   -1.4044   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589   -0.0764   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -0.1331   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.4846   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    2.1168    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383    2.6857   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.8380   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902    1.6633   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    3.4021   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1663    3.8457    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742    2.6160    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9749    1.5398    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    3.3653    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7448    1.6110    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343    2.1988    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3721    0.8538    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -2.7921    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -1.0890    1.2364 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 20 41  1  0
 41 15  1  0
 24 18  1  0
 32 27  1  0
 29 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  1
 24 77  1  6
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  6
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  6
 33 91  1  6
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
M  END


  Mrv1652305271900052D          

 45 48  0  0  1  0            999 V2000
   16.7298   -4.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5145   -3.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9994   -4.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5145   -5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7298   -4.9601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0154   -5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3009   -4.9601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3009   -4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3009   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5864   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5864   -5.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8719   -4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1574   -5.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1574   -6.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8719   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8743   -3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1276   -3.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9122   -3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0838   -4.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8684   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   -5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4268   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6258   -4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4429   -6.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9560   -2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8246   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3747   -5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8743   -5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3429   -3.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9548   -4.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -5.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0139   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5850   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 18  1  1  0  0  0
  7 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 25  1  1  0  0  0
 17 12  1  0  0  0  0
 11 12  2  0  0  0  0
  6  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5 30  1  6  0  0  0
  8  7  1  0  0  0  0
  7 29  1  6  0  0  0
  6  7  1  0  0  0  0
 10  6  1  0  0  0  0
  6 32  1  1  0  0  0
  3  2  1  0  0  0  0
 19  2  1  0  0  0  0
  2 31  1  6  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 20 19  1  0  0  0  0
 19 27  1  6  0  0  0
 16 15  1  0  0  0  0
 16 26  1  1  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 28 23  1  0  0  0  0
 33 26  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047781

> <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)CCCCCCCCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1

> <INCHI_KEY>
RMLFYKFCGMSLTB-ZBDFTZOCSA-N

> <FORMULA>
C39H68O2

> <MOLECULAR_WEIGHT>
568.956

> <EXACT_MASS>
568.52193142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.6507091198177

> <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[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl dodecanoate

> <ALOGPS_LOGP>
9.93

> <JCHEM_LOGP>
12.255668272999998

> <ALOGPS_LOGS>
-7.89

> <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>
175.80389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002262
     RDKit          3D
CE(12:0)
109112  0  0  0  0  0  0  0  0999 V2000
  -12.4564    3.5793    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6663    2.4415    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4444    1.4178    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6638    0.2737    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4218   -0.7618    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6454   -0.2767   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2684    0.2252   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -0.8504    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381   -2.0347   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488   -1.6521   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942   -1.0820   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -2.0560   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.2364   -1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -1.6233   -0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -2.5369   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0121   -2.7933   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.5129   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.9659   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1801    0.4241   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.8800    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -2.5687    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -2.5122    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.1359    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8596   -0.9456   -0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3374    0.3935   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    0.2258   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.1487   -0.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3510    1.2731    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -1.1042    0.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9364   -1.2627    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807   -0.8128    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -0.3304   -0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0677    0.4876   -0.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3442   -0.2823   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.8911   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873    2.7205   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899    2.5609   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2178    2.7639    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7773    2.5496    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866    1.8310    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -2.0288    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4332    3.6399    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8813    4.5236    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6273    3.4410    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2277    1.9583    2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6644    2.7933    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9402    1.9389   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3931    1.0093    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7042    0.6087    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3078   -0.1876    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9042   -1.6573    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4117   -1.1184   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1574    0.5932   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6331   -1.0702   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922    0.6192   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3914    1.0360    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9484   -1.1941    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -0.3788    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598   -2.4227   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -2.7671   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179   -2.5899   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513   -0.9445   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -0.7889   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -0.1403   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.5277   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -3.0751   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -3.6240   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.7374   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -0.7985   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    0.9028    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    0.3587   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.0086   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -3.2080    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.3328    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -2.5793    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.4272    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -1.7259   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    1.1614   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.6568   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.9498   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -0.7818   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    1.2412    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    1.1411    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    2.2701    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.9355   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.6421    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -2.3442    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582   -0.0412    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -1.7181    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035   -1.2985   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    0.5181   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306   -1.4044   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589   -0.0764   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -0.1331   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.4846   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    2.1168    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383    2.6857   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.8380   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902    1.6633   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    3.4021   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1663    3.8457    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742    2.6160    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9749    1.5398    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    3.3653    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7448    1.6110    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343    2.1988    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3721    0.8538    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -2.7921    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -1.0890    1.2364 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 20 41  1  0
 41 15  1  0
 24 18  1  0
 32 27  1  0
 29 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  1
 24 77  1  6
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  6
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  6
 33 91  1  6
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      31.229  -7.719   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.694  -7.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.599  -8.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.694  -9.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.229  -9.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.895 -10.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.562  -9.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.562  -7.719   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.895  -6.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.895 -11.569   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.562 -12.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.228 -11.569   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.228 -10.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.894  -9.259   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.560 -10.029   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.560 -11.569   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.894 -12.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.499  -6.202   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.838  -6.212   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.303  -6.688   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.623  -8.194   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.088  -8.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.408 -10.177   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.263 -11.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.301  -8.861   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.227 -12.339   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      33.518  -4.706   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.873 -10.653   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      28.699 -10.720   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      31.499 -10.775   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      32.373  -5.736   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      29.782  -8.714   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      21.893 -11.569   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.893 -10.029   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.559 -12.339   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.226 -11.569   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.892 -12.339   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.558 -11.569   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.225 -12.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.891 -11.569   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.557 -12.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.223 -11.569   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.890 -12.339   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.556 -11.569   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.222 -12.339   0.000  0.00  0.00           C+0
CONECT    1    5    2    9   18                                             
CONECT    2    1    3   19   31                                             
CONECT    3    2    4                                                       
CONECT    4    5    3                                                       
CONECT    5    1    6    4   30                                             
CONECT    6    5    7   10   32                                             
CONECT    7   13    8   29    6                                             
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    6   11                                                       
CONECT   11   12   10                                                       
CONECT   12   13   17   11                                                  
CONECT   13    7   12   14   25                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   17   15   26                                                  
CONECT   17   12   16                                                       
CONECT   18    1                                                            
CONECT   19    2   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23                                                            
CONECT   25   13                                                            
CONECT   26   16   33                                                       
CONECT   27   19                                                            
CONECT   28   23                                                            
CONECT   29    7                                                            
CONECT   30    5                                                            
CONECT   31    2                                                            
CONECT   32    6                                                            
CONECT   33   26   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   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   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0002262
HETATM    1  C1  UNL     1     -12.456   3.579   1.168  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.666   2.442   1.792  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.444   1.418   0.688  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.664   0.274   1.277  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.422  -0.762   0.224  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.645  -0.277  -0.958  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.268   0.225  -0.583  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.431  -0.850   0.066  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.238  -2.035  -0.863  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.549  -1.652  -2.130  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.194  -1.082  -1.927  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.282  -2.056  -1.313  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.618  -3.236  -1.087  1.00  0.00           O  
HETATM   14  O2  UNL     1      -2.991  -1.623  -0.977  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.116  -2.537  -0.396  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.012  -2.793  -1.433  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.244  -1.513  -1.681  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.360  -0.966  -0.408  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.180   0.424  -0.194  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.067  -1.880   0.683  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.761  -2.569   1.435  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.231  -2.512   1.276  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.584  -1.136   0.749  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.860  -0.946  -0.570  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.337   0.393  -1.121  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.809   0.226  -1.427  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.594   0.149  -0.158  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.351   1.273   0.797  1.00  0.00           C  
HETATM   29  C27 UNL     1       4.023  -1.104   0.529  1.00  0.00           C  
HETATM   30  C28 UNL     1       4.936  -1.263   1.688  1.00  0.00           C  
HETATM   31  C29 UNL     1       6.281  -0.813   1.112  1.00  0.00           C  
HETATM   32  C30 UNL     1       5.974  -0.330  -0.292  1.00  0.00           C  
HETATM   33  C31 UNL     1       7.068   0.488  -0.827  1.00  0.00           C  
HETATM   34  C32 UNL     1       8.344  -0.282  -0.835  1.00  0.00           C  
HETATM   35  C33 UNL     1       7.178   1.891  -0.482  1.00  0.00           C  
HETATM   36  C34 UNL     1       8.287   2.720  -0.987  1.00  0.00           C  
HETATM   37  C35 UNL     1       9.690   2.561  -0.651  1.00  0.00           C  
HETATM   38  C36 UNL     1      10.218   2.764   0.708  1.00  0.00           C  
HETATM   39  C37 UNL     1      11.777   2.550   0.669  1.00  0.00           C  
HETATM   40  C38 UNL     1       9.787   1.831   1.786  1.00  0.00           C  
HETATM   41  C39 UNL     1      -1.525  -2.029   0.910  1.00  0.00           C  
HETATM   42  H1  UNL     1     -13.433   3.640   1.718  1.00  0.00           H  
HETATM   43  H2  UNL     1     -11.881   4.524   1.284  1.00  0.00           H  
HETATM   44  H3  UNL     1     -12.627   3.441   0.085  1.00  0.00           H  
HETATM   45  H4  UNL     1     -12.228   1.958   2.620  1.00  0.00           H  
HETATM   46  H5  UNL     1     -10.664   2.793   2.110  1.00  0.00           H  
HETATM   47  H6  UNL     1     -10.940   1.939  -0.131  1.00  0.00           H  
HETATM   48  H7  UNL     1     -12.393   1.009   0.300  1.00  0.00           H  
HETATM   49  H8  UNL     1      -9.704   0.609   1.725  1.00  0.00           H  
HETATM   50  H9  UNL     1     -11.308  -0.188   2.055  1.00  0.00           H  
HETATM   51  H10 UNL     1      -9.904  -1.657   0.635  1.00  0.00           H  
HETATM   52  H11 UNL     1     -11.412  -1.118  -0.162  1.00  0.00           H  
HETATM   53  H12 UNL     1     -10.157   0.593  -1.447  1.00  0.00           H  
HETATM   54  H13 UNL     1      -9.633  -1.070  -1.720  1.00  0.00           H  
HETATM   55  H14 UNL     1      -7.792   0.619  -1.495  1.00  0.00           H  
HETATM   56  H15 UNL     1      -8.391   1.036   0.133  1.00  0.00           H  
HETATM   57  H16 UNL     1      -7.948  -1.194   0.980  1.00  0.00           H  
HETATM   58  H17 UNL     1      -6.475  -0.379   0.359  1.00  0.00           H  
HETATM   59  H18 UNL     1      -8.260  -2.423  -1.081  1.00  0.00           H  
HETATM   60  H19 UNL     1      -6.646  -2.767  -0.303  1.00  0.00           H  
HETATM   61  H20 UNL     1      -6.518  -2.590  -2.760  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.151  -0.945  -2.747  1.00  0.00           H  
HETATM   63  H22 UNL     1      -4.738  -0.789  -2.911  1.00  0.00           H  
HETATM   64  H23 UNL     1      -5.249  -0.140  -1.332  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.608  -3.528  -0.276  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.509  -3.075  -2.361  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.360  -3.624  -1.129  1.00  0.00           H  
HETATM   68  H27 UNL     1       0.516  -1.737  -2.451  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.966  -0.799  -2.140  1.00  0.00           H  
HETATM   70  H29 UNL     1       0.234   0.903   0.717  1.00  0.00           H  
HETATM   71  H30 UNL     1      -1.291   0.359  -0.123  1.00  0.00           H  
HETATM   72  H31 UNL     1       0.029   1.009  -1.121  1.00  0.00           H  
HETATM   73  H32 UNL     1       0.348  -3.208   2.207  1.00  0.00           H  
HETATM   74  H33 UNL     1       2.627  -3.333   0.663  1.00  0.00           H  
HETATM   75  H34 UNL     1       2.747  -2.579   2.280  1.00  0.00           H  
HETATM   76  H35 UNL     1       2.133  -0.427   1.454  1.00  0.00           H  
HETATM   77  H36 UNL     1       2.233  -1.726  -1.262  1.00  0.00           H  
HETATM   78  H37 UNL     1       2.131   1.161  -0.372  1.00  0.00           H  
HETATM   79  H38 UNL     1       1.828   0.657  -2.062  1.00  0.00           H  
HETATM   80  H39 UNL     1       4.181   0.950  -2.164  1.00  0.00           H  
HETATM   81  H40 UNL     1       3.900  -0.782  -1.922  1.00  0.00           H  
HETATM   82  H41 UNL     1       5.089   1.241   1.626  1.00  0.00           H  
HETATM   83  H42 UNL     1       3.374   1.141   1.360  1.00  0.00           H  
HETATM   84  H43 UNL     1       4.231   2.270   0.331  1.00  0.00           H  
HETATM   85  H44 UNL     1       4.274  -1.936  -0.196  1.00  0.00           H  
HETATM   86  H45 UNL     1       4.605  -0.642   2.518  1.00  0.00           H  
HETATM   87  H46 UNL     1       4.972  -2.344   1.980  1.00  0.00           H  
HETATM   88  H47 UNL     1       6.658  -0.041   1.780  1.00  0.00           H  
HETATM   89  H48 UNL     1       6.937  -1.718   1.070  1.00  0.00           H  
HETATM   90  H49 UNL     1       5.903  -1.299  -0.888  1.00  0.00           H  
HETATM   91  H50 UNL     1       6.820   0.518  -1.979  1.00  0.00           H  
HETATM   92  H51 UNL     1       8.131  -1.404  -0.890  1.00  0.00           H  
HETATM   93  H52 UNL     1       9.059  -0.076  -0.045  1.00  0.00           H  
HETATM   94  H53 UNL     1       8.895  -0.133  -1.816  1.00  0.00           H  
HETATM   95  H54 UNL     1       6.248   2.485  -0.865  1.00  0.00           H  
HETATM   96  H55 UNL     1       7.051   2.117   0.620  1.00  0.00           H  
HETATM   97  H56 UNL     1       8.238   2.686  -2.142  1.00  0.00           H  
HETATM   98  H57 UNL     1       8.044   3.838  -0.833  1.00  0.00           H  
HETATM   99  H58 UNL     1      10.190   1.663  -1.163  1.00  0.00           H  
HETATM  100  H59 UNL     1      10.222   3.402  -1.274  1.00  0.00           H  
HETATM  101  H60 UNL     1      10.166   3.846   1.045  1.00  0.00           H  
HETATM  102  H61 UNL     1      12.074   2.616   1.731  1.00  0.00           H  
HETATM  103  H62 UNL     1      11.975   1.540   0.284  1.00  0.00           H  
HETATM  104  H63 UNL     1      12.207   3.365   0.075  1.00  0.00           H  
HETATM  105  H64 UNL     1       8.745   1.611   1.907  1.00  0.00           H  
HETATM  106  H65 UNL     1      10.134   2.199   2.804  1.00  0.00           H  
HETATM  107  H66 UNL     1      10.372   0.854   1.700  1.00  0.00           H  
HETATM  108  H67 UNL     1      -1.761  -2.792   1.684  1.00  0.00           H  
HETATM  109  H68 UNL     1      -2.004  -1.089   1.236  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   41   65
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   20   24
CONECT   19   70   71   72
CONECT   20   21   21   41
CONECT   21   22   73
CONECT   22   23   74   75
CONECT   23   24   29   76
CONECT   24   25   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   29   32
CONECT   28   82   83   84
CONECT   29   30   85
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90
CONECT   33   34   35   91
CONECT   34   92   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39   40  101
CONECT   39  102  103  104
CONECT   40  105  106  107
CONECT   41  108  109
END

HMDB0002262
     RDKit          3D
CE(12:0)
109112  0  0  0  0  0  0  0  0999 V2000
  -12.4564    3.5793    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6663    2.4415    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4444    1.4178    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6638    0.2737    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4218   -0.7618    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6454   -0.2767   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2684    0.2252   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -0.8504    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381   -2.0347   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488   -1.6521   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942   -1.0820   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -2.0560   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.2364   -1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -1.6233   -0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -2.5369   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0121   -2.7933   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.5129   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.9659   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1801    0.4241   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.8800    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -2.5687    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -2.5122    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.1359    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8596   -0.9456   -0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3374    0.3935   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    0.2258   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.1487   -0.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3510    1.2731    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -1.1042    0.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9364   -1.2627    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807   -0.8128    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -0.3304   -0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0677    0.4876   -0.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3442   -0.2823   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.8911   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873    2.7205   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899    2.5609   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2178    2.7639    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7773    2.5496    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866    1.8310    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -2.0288    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4332    3.6399    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8813    4.5236    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6273    3.4410    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2277    1.9583    2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6644    2.7933    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9402    1.9389   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3931    1.0093    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7042    0.6087    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3078   -0.1876    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9042   -1.6573    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4117   -1.1184   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1574    0.5932   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6331   -1.0702   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922    0.6192   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3914    1.0360    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9484   -1.1941    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -0.3788    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598   -2.4227   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -2.7671   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179   -2.5899   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513   -0.9445   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -0.7889   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -0.1403   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.5277   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -3.0751   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -3.6240   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.7374   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -0.7985   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    0.9028    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    0.3587   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.0086   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -3.2080    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.3328    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -2.5793    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.4272    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -1.7259   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    1.1614   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.6568   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.9498   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -0.7818   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    1.2412    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    1.1411    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    2.2701    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.9355   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.6421    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -2.3442    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582   -0.0412    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -1.7181    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035   -1.2985   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    0.5181   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306   -1.4044   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589   -0.0764   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -0.1331   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.4846   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    2.1168    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383    2.6857   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.8380   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902    1.6633   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    3.4021   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1663    3.8457    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742    2.6160    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9749    1.5398    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    3.3653    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7448    1.6110    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343    2.1988    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3721    0.8538    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -2.7921    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -1.0890    1.2364 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 20 41  1  0
 41 15  1  0
 24 18  1  0
 32 27  1  0
 29 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  1
 24 77  1  6
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  6
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  6
 33 91  1  6
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
M  END

Synonyms

Value	Source
12:0 cholesterol ester	Lipid Annotator, HMDB
1-dodecanoyl-cholesterol	Lipid Annotator, HMDB
cholesteryl 1-dodecanoate	Lipid Annotator, HMDB
Cholesterol Ester(12:0)	Lipid Annotator, HMDB
CE(12:0)	Lipid Annotator
CE(12:0/0:0)	Lipid Annotator, HMDB
cholesterol 1-dodecanoic acid	Lipid Annotator, HMDB
Cholesterol Ester(12:0/0:0)	Lipid Annotator, HMDB
cholesterol 1-dodecanoate	Lipid Annotator, HMDB
cholesteryl 1-dodecanoic acid	Lipid Annotator, HMDB
(3beta)-Cholest-5-en-3-ol dodecanoate	HMDB
(3beta)-Cholest-5-en-3-ol dodecanoic acid	HMDB
Cholest-5-en-3-beta-yl laurate	HMDB
Cholest-5-en-3-yl laurate	HMDB
Cholest-5-en-3b-ol dodecanoate	HMDB
Cholest-5-en-3b-ol dodecanoic acid	HMDB
Cholest-5-en-3beta-ol dodecanoate	HMDB
Cholest-5-en-3beta-ol dodecanoic acid	HMDB
Cholest-5-en-3beta-yl dodecanoate	HMDB
Cholest-5-en-3beta-yl dodecanoic acid	HMDB
Cholesterol laurate	HMDB
Cholesteryl dodecanoate	HMDB
Cholesteryl dodecanoic acid	HMDB
Cholesteryl laurate	HMDB
Cholesteryl lauric acid	HMDB
Dodecanoate	HMDB
Dodecanoic acid	HMDB
Dodecanoic acid cholesteryl ester	HMDB

Molecular Formula

C₃₉H₆₈O₂

Average Mass

568.956

Monoisotopic Mass

568.52193142

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl dodecanoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl dodecanoate

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)CCCCCCCCCCC)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1

InChI Key

RMLFYKFCGMSLTB-ZBDFTZOCSA-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

Steryl esters (LMST01020001 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.3e-06 g/L	ALOGPS
logP	9.93	ALOGPS
logP	12.26	ChemAxon
logS	-7.9	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	17	ChemAxon
Refractivity	175.8 m³·mol⁻¹	ChemAxon
Polarizability	76.65 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	splash10-0pdr-5609470000-6b60469492de6fcfcb73	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1604190000-6706072027e7de784787	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apr-5809220000-e29ff21098d1115f6bdd	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-6509100000-2af4552a7f5c424a8cd0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0204090000-59a71753bafb5dd77950	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-0409130000-0276872bfeca99f8bee5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015l-2209000000-d9773980e2464716378f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-6b3ff25055c5f35452d9	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-1901060000-cd48e20184f7182b334c	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-1900010000-847c75ab2ee5f4fbb09b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-6114090000-3f242879e2b48e461f02	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9210110000-b21df826281dc25f7274	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200100000-1cb56240b10f124a25c7	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

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
MMDBr0010201	CE(12:0)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894
MMDBr0010221	Cholesterol	CE(12:0)	sterol O-acyltransferase 1	VMH; KEGG	30371894
MMDBr0010240	CE(12:0)	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

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

External Links

HMDB ID

HMDB0002262

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022932

KNApSAcK ID

Not Available

Chemspider ID

92314

KEGG Compound ID

C02530

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102182

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Temme EH, Mensink RP, Hornstra G: Comparison of the effects of diets enriched in lauric, palmitic, or oleic acids on serum lipids and lipoproteins in healthy women and men. Am J Clin Nutr. 1996 Jun;63(6):897-903. doi: 10.1093/ajcn/63.6.897. [PubMed:8644684 ]
Lagrost L, Mensink RP, Guyard-Dangremont V, Temme EH, Desrumaux C, Athias A, Hornstra G, Gambert P: Variations in serum cholesteryl ester transfer and phospholipid transfer activities in healthy women and men consuming diets enriched in lauric, palmitic or oleic acids. Atherosclerosis. 1999 Feb;142(2):395-402. doi: 10.1016/s0021-9150(98)00244-5. [PubMed:10030391 ]
Mensink RP, Zock PL, Kester AD, Katan MB: Effects of dietary fatty acids and carbohydrates on the ratio of serum total to HDL cholesterol and on serum lipids and apolipoproteins: a meta-analysis of 60 controlled trials. Am J Clin Nutr. 2003 May;77(5):1146-55. doi: 10.1093/ajcn/77.5.1146. [PubMed:12716665 ]

Showing metabocard for CE(12:0) (MMDBc0047781)

MOL for #<Metabolite:0x00007fdb70839200>

3D MOL for #<Metabolite:0x00007fdb70839200>

3D SDF for #<Metabolite:0x00007fdb70839200>

3D-SDF for #<Metabolite:0x00007fdb70839200>

PDB for #<Metabolite:0x00007fdb70839200>

3D PDB for #<Metabolite:0x00007fdb70839200>

SMILES for #<Metabolite:0x00007fdb70839200>

INCHI for #<Metabolite:0x00007fdb70839200>

Structure for #<Metabolite:0x00007fdb70839200>

3D Structure for #<Metabolite:0x00007fdb70839200>