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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 02:16:07 UTC

Update Date

2022-11-30 20:07:04 UTC

HMDB ID

HMDB0290226

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(18:2(10E,12Z)+=O(9))

Description

CE(18:2(10E,12Z)+=O(9)) 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(18:2(10E,12Z)+=O(9)) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.

Structure

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

CE(18:2(10E,12Z)+=O(9))
  Mrv1652309162104162D          

 52 55  0  0  1  0            999 V2000
10000.220110001.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.083010000.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9417 9998.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7955 9998.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.507810000.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.2201 9998.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7955 9998.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5100 9998.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3693 9999.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6548 9999.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6548 9998.5642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.3693 9998.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0838 9998.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0838 9999.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.508110001.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.793710000.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7937 9999.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.5081 9999.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.966810000.9052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.253710002.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.828110000.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.541610002.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.828210001.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.112210002.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.396710001.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.683010002.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.967310001.7302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.822310001.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.492310000.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0073 9999.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2228 9999.8096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.222810000.6346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.2252 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2252 9999.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5111 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7969 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0828 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3686 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6545 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9403 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2262 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5121 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5121 9999.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.7980 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.0838 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3697 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5446 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8305 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1164 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4022 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6881 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9740 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13  7  2  0  0  0  0
 14  2  1  1  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17  4  1  6  0  0  0
 17 14  1  0  0  0  0
 18  5  1  1  0  0  0
 18 31  1  0  0  0  0
 19 28  1  6  0  0  0
 19 29  1  0  0  0  0
 19 32  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  6  0  0  0
 27 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31  6  1  6  0  0  0
 32 31  1  0  0  0  0
 32  1  1  1  0  0  0
 33 34  2  0  0  0  0
 33 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  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0290226
     RDKit          3D
CE(18:2(10E,12Z)+=O(9))
122125  0  0  0  0  0  0  0  0999 V2000
   14.2767   -3.3321    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6767   -3.4996   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589   -3.4789   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7528   -2.1626   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2473   -2.0960   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5400   -2.2290   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -1.3013   -1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -0.0579   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    0.8790   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817    2.1092   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927    2.2473    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    3.2113   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476    4.3408   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    3.9303    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    3.4394    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766    3.0497    2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    1.9076    2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    0.6608    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    0.2834    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -0.6713    2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.9564    0.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.5884    0.8155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2484    1.7374    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.2797    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.0579    0.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7326    2.3793   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    0.1523   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.8419   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.1338   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    0.0598   -1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0751    0.3989    0.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0281    1.1620    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525    0.6613    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.5655   -0.4299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7919    1.8568   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -0.4246   -1.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5860   -0.6417   -2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0527   -0.3801   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1701   -0.1799   -0.6823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4385    0.5263   -0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6789    0.9863    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6354   -0.1255   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982   -1.4854   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2813   -1.7548    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6431   -3.2522    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9591   -3.6625    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7694   -3.5664   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    0.3796   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3044   -3.7154    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6276   -3.9173    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3165   -2.2618    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -4.4619   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0021   -2.6884   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880   -3.6711   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098   -4.3047   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2257   -2.0787    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.2949   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368   -2.9777    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752   -1.2107    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863   -3.1708   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585   -1.4611   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    0.1679   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124    0.6771   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    3.6257   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    2.8350   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    4.7408   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    5.1600   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    4.8780    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    3.1962    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    2.6293    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    4.2703    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    3.9363    2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    2.8466    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    1.6613    3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041    2.0949    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -0.1516    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    0.7793    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.2824    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    2.6516    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.8809    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    2.0856    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    0.3361    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    2.4900   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    2.5708   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    3.2270    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -1.4693   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -1.4506   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.9839   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.8375   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.5875    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    0.9758    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    2.2633    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    1.3365    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.3769    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    1.6565   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6314    2.5423   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017    2.4015   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -1.3425   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -0.0564   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -1.7430   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099   -1.1719   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977    0.5935   -2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736   -1.1559   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535    1.5090   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7736    0.9632    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2169    0.3647    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4184    2.0787    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6050   -0.0778   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

CE(18:2(10E,12Z)+=O(9))
  Mrv1652309162104162D          

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M  END
> <DATABASE_ID>
HMDB0290226

> <DATABASE_NAME>
hmdb

> <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)CCCCCCCC(=O)\C=C\C=C/CCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O3/c1-7-8-9-10-11-13-16-22-37(46)23-17-14-12-15-18-24-43(47)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h11,13,16,22,25,34-35,38-42H,7-10,12,14-15,17-21,23-24,26-33H2,1-6H3/b13-11-,22-16+/t35-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <INCHI_KEY>
VEIDJANTTJINHU-RFNWOUHNSA-N

> <FORMULA>
C45H74O3

> <MOLECULAR_WEIGHT>
663.084

> <EXACT_MASS>
662.563796243

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.17489993352036

> <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 (10E,12Z)-9-oxooctadeca-10,12-dienoate

> <ALOGPS_LOGP>
9.99

> <JCHEM_LOGP>
13.37976437066667

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.575589158325157

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
206.2612

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-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 (10E,12Z)-9-oxooctadeca-10,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290226
     RDKit          3D
CE(18:2(10E,12Z)+=O(9))
122125  0  0  0  0  0  0  0  0999 V2000
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   -2.9303   -1.4506   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2169    0.3647    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4184    2.0787    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6050   -0.0778   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9646   -1.7308   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -2.2872   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2452   -4.5054    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1980   -0.4262   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CE(18:2(10E,12Z)+=O(9))                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-21         0                                  
HETATM    1  C   UNK     0    8667.0788669.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.0888667.073   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8659.0918663.209   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8664.4188664.768   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8665.7488667.073   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8667.0788664.768   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8664.4188663.217   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.7528663.987   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.7568666.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8660.4228665.527   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.4228663.987   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.7568663.217   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.0908663.987   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.0908665.527   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.7488668.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8664.4158667.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.4158666.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.7488665.541   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.4718668.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8667.1408670.662   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8673.8128668.356   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8675.1448670.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8673.8138669.896   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8672.4768670.662   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8671.1418669.896   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8669.8088670.663   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8668.4728669.896   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0    8670.0688668.568   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0    8669.4528667.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8668.5478665.835   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8667.0838666.311   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8667.0838667.851   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8657.7548663.972   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0    8657.7548665.412   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    8656.4218663.201   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8655.0888663.972   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8653.7548663.201   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8652.4218663.972   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8651.0888663.201   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8649.7558663.972   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8648.4228663.201   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8647.0898663.972   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0    8647.0898665.412   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0    8645.7568663.201   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8644.4238663.972   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8643.0908663.201   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8641.5508663.201   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8640.2178663.972   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8638.8848663.201   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8637.5518663.972   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8636.2188663.201   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    8634.8858663.972   0.000  0.00  0.00           C+0
CONECT    1   32                                                            
CONECT    2   14                                                            
CONECT    3   33   11                                                       
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   31                                                            
CONECT    7    8   13                                                       
CONECT    8    7   18                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    3                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14    7                                                  
CONECT   14    9   13    2   17                                             
CONECT   15   16   32                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18    4   14                                             
CONECT   18    8   17    5   31                                             
CONECT   19   28   29   32   27                                             
CONECT   20   27                                                            
CONECT   21   23                                                            
CONECT   22   23                                                            
CONECT   23   21   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   19   20   26                                                  
CONECT   28   19                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31                                                       
CONECT   31   18   30    6   32                                             
CONECT   32   15   19   31    1                                             
CONECT   33    3   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   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0290226
HETATM    1  C1  UNL     1      14.277  -3.332   0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.677  -3.500  -1.096  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.159  -3.479  -0.944  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.753  -2.163  -0.337  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.247  -2.096  -0.161  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.540  -2.229  -1.442  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.758  -1.301  -1.908  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.499  -0.058  -1.241  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.687   0.879  -1.742  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.482   2.109  -1.001  1.00  0.00           C  
HETATM   11  O1  UNL     1       8.093   2.247   0.104  1.00  0.00           O  
HETATM   12  C11 UNL     1       6.610   3.211  -1.447  1.00  0.00           C  
HETATM   13  C12 UNL     1       6.548   4.341  -0.474  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.966   3.930   0.836  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.553   3.439   0.763  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.077   3.050   2.126  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.851   1.908   2.751  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.733   0.661   1.877  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.289   0.283   1.757  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.846  -0.671   2.439  1.00  0.00           O  
HETATM   21  O3  UNL     1       2.427   0.956   0.919  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.064   0.588   0.816  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.248   1.737   1.411  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.200   1.280   1.506  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.748   1.058   0.101  1.00  0.00           C  
HETATM   26  C23 UNL     1      -1.733   2.379  -0.595  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.832   0.152  -0.664  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.246  -0.842  -1.434  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.673  -1.134  -1.595  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.548   0.060  -1.167  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.075   0.399   0.224  1.00  0.00           C  
HETATM   32  C29 UNL     1      -4.028   1.162   1.060  1.00  0.00           C  
HETATM   33  C30 UNL     1      -5.452   0.661   0.982  1.00  0.00           C  
HETATM   34  C31 UNL     1      -5.900   0.565  -0.430  1.00  0.00           C  
HETATM   35  C32 UNL     1      -5.792   1.857  -1.193  1.00  0.00           C  
HETATM   36  C33 UNL     1      -4.942  -0.425  -1.108  1.00  0.00           C  
HETATM   37  C34 UNL     1      -5.586  -0.642  -2.450  1.00  0.00           C  
HETATM   38  C35 UNL     1      -7.053  -0.380  -2.186  1.00  0.00           C  
HETATM   39  C36 UNL     1      -7.170  -0.180  -0.682  1.00  0.00           C  
HETATM   40  C37 UNL     1      -8.439   0.526  -0.412  1.00  0.00           C  
HETATM   41  C38 UNL     1      -8.679   0.986   0.987  1.00  0.00           C  
HETATM   42  C39 UNL     1      -9.635  -0.126  -0.970  1.00  0.00           C  
HETATM   43  C40 UNL     1      -9.998  -1.485  -0.578  1.00  0.00           C  
HETATM   44  C41 UNL     1     -10.281  -1.755   0.865  1.00  0.00           C  
HETATM   45  C42 UNL     1     -10.643  -3.252   0.935  1.00  0.00           C  
HETATM   46  C43 UNL     1     -10.959  -3.662   2.358  1.00  0.00           C  
HETATM   47  C44 UNL     1     -11.769  -3.566  -0.019  1.00  0.00           C  
HETATM   48  C45 UNL     1       0.632   0.380  -0.588  1.00  0.00           C  
HETATM   49  H1  UNL     1      15.304  -3.715   0.263  1.00  0.00           H  
HETATM   50  H2  UNL     1      13.628  -3.917   0.971  1.00  0.00           H  
HETATM   51  H3  UNL     1      14.316  -2.262   0.577  1.00  0.00           H  
HETATM   52  H4  UNL     1      13.959  -4.462  -1.533  1.00  0.00           H  
HETATM   53  H5  UNL     1      14.002  -2.688  -1.797  1.00  0.00           H  
HETATM   54  H6  UNL     1      11.688  -3.671  -1.911  1.00  0.00           H  
HETATM   55  H7  UNL     1      11.910  -4.305  -0.259  1.00  0.00           H  
HETATM   56  H8  UNL     1      12.226  -2.079   0.676  1.00  0.00           H  
HETATM   57  H9  UNL     1      12.092  -1.295  -0.915  1.00  0.00           H  
HETATM   58  H10 UNL     1       9.937  -2.978   0.480  1.00  0.00           H  
HETATM   59  H11 UNL     1       9.975  -1.211   0.410  1.00  0.00           H  
HETATM   60  H12 UNL     1       9.686  -3.171  -2.026  1.00  0.00           H  
HETATM   61  H13 UNL     1       8.258  -1.461  -2.868  1.00  0.00           H  
HETATM   62  H14 UNL     1       8.956   0.168  -0.302  1.00  0.00           H  
HETATM   63  H15 UNL     1       7.212   0.677  -2.690  1.00  0.00           H  
HETATM   64  H16 UNL     1       6.995   3.626  -2.430  1.00  0.00           H  
HETATM   65  H17 UNL     1       5.575   2.835  -1.618  1.00  0.00           H  
HETATM   66  H18 UNL     1       7.590   4.741  -0.339  1.00  0.00           H  
HETATM   67  H19 UNL     1       5.929   5.160  -0.918  1.00  0.00           H  
HETATM   68  H20 UNL     1       5.923   4.878   1.470  1.00  0.00           H  
HETATM   69  H21 UNL     1       6.550   3.196   1.394  1.00  0.00           H  
HETATM   70  H22 UNL     1       4.405   2.629   0.016  1.00  0.00           H  
HETATM   71  H23 UNL     1       3.892   4.270   0.425  1.00  0.00           H  
HETATM   72  H24 UNL     1       4.268   3.936   2.797  1.00  0.00           H  
HETATM   73  H25 UNL     1       3.003   2.847   2.201  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.335   1.661   3.698  1.00  0.00           H  
HETATM   75  H27 UNL     1       5.904   2.095   2.925  1.00  0.00           H  
HETATM   76  H28 UNL     1       5.252  -0.152   2.417  1.00  0.00           H  
HETATM   77  H29 UNL     1       5.208   0.779   0.898  1.00  0.00           H  
HETATM   78  H30 UNL     1       0.825  -0.282   1.435  1.00  0.00           H  
HETATM   79  H31 UNL     1       0.352   2.652   0.804  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.611   1.881   2.443  1.00  0.00           H  
HETATM   81  H33 UNL     1      -1.776   2.086   1.974  1.00  0.00           H  
HETATM   82  H34 UNL     1      -1.223   0.336   2.073  1.00  0.00           H  
HETATM   83  H35 UNL     1      -0.824   2.490  -1.249  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.585   2.571  -1.252  1.00  0.00           H  
HETATM   85  H37 UNL     1      -1.695   3.227   0.153  1.00  0.00           H  
HETATM   86  H38 UNL     1      -0.536  -1.469  -1.967  1.00  0.00           H  
HETATM   87  H39 UNL     1      -2.930  -1.451  -2.628  1.00  0.00           H  
HETATM   88  H40 UNL     1      -2.994  -1.984  -0.929  1.00  0.00           H  
HETATM   89  H41 UNL     1      -3.378   0.838  -1.916  1.00  0.00           H  
HETATM   90  H42 UNL     1      -2.882  -0.587   0.747  1.00  0.00           H  
HETATM   91  H43 UNL     1      -3.732   0.976   2.138  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.957   2.263   0.966  1.00  0.00           H  
HETATM   93  H45 UNL     1      -6.043   1.337   1.612  1.00  0.00           H  
HETATM   94  H46 UNL     1      -5.450  -0.377   1.407  1.00  0.00           H  
HETATM   95  H47 UNL     1      -5.605   1.657  -2.260  1.00  0.00           H  
HETATM   96  H48 UNL     1      -6.631   2.542  -1.094  1.00  0.00           H  
HETATM   97  H49 UNL     1      -4.902   2.401  -0.815  1.00  0.00           H  
HETATM   98  H50 UNL     1      -4.970  -1.342  -0.486  1.00  0.00           H  
HETATM   99  H51 UNL     1      -5.151  -0.056  -3.259  1.00  0.00           H  
HETATM  100  H52 UNL     1      -5.497  -1.743  -2.664  1.00  0.00           H  
HETATM  101  H53 UNL     1      -7.710  -1.172  -2.559  1.00  0.00           H  
HETATM  102  H54 UNL     1      -7.298   0.593  -2.658  1.00  0.00           H  
HETATM  103  H55 UNL     1      -7.074  -1.156  -0.144  1.00  0.00           H  
HETATM  104  H56 UNL     1      -8.353   1.509  -1.013  1.00  0.00           H  
HETATM  105  H57 UNL     1      -9.774   0.963   1.171  1.00  0.00           H  
HETATM  106  H58 UNL     1      -8.217   0.365   1.778  1.00  0.00           H  
HETATM  107  H59 UNL     1      -8.418   2.079   1.140  1.00  0.00           H  
HETATM  108  H60 UNL     1      -9.605  -0.078  -2.095  1.00  0.00           H  
HETATM  109  H61 UNL     1     -10.518   0.543  -0.723  1.00  0.00           H  
HETATM  110  H62 UNL     1     -10.965  -1.731  -1.121  1.00  0.00           H  
HETATM  111  H63 UNL     1      -9.311  -2.287  -0.923  1.00  0.00           H  
HETATM  112  H64 UNL     1     -11.145  -1.175   1.247  1.00  0.00           H  
HETATM  113  H65 UNL     1      -9.383  -1.679   1.524  1.00  0.00           H  
HETATM  114  H66 UNL     1      -9.774  -3.866   0.621  1.00  0.00           H  
HETATM  115  H67 UNL     1     -10.395  -3.061   3.094  1.00  0.00           H  
HETATM  116  H68 UNL     1     -12.055  -3.619   2.547  1.00  0.00           H  
HETATM  117  H69 UNL     1     -10.659  -4.738   2.536  1.00  0.00           H  
HETATM  118  H70 UNL     1     -12.245  -4.505   0.337  1.00  0.00           H  
HETATM  119  H71 UNL     1     -11.318  -3.764  -1.016  1.00  0.00           H  
HETATM  120  H72 UNL     1     -12.491  -2.724  -0.100  1.00  0.00           H  
HETATM  121  H73 UNL     1       0.872   1.306  -1.166  1.00  0.00           H  
HETATM  122  H74 UNL     1       1.198  -0.426  -1.104  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7    7   60
CONECT    7    8   61
CONECT    8    9    9   62
CONECT    9   10   63
CONECT   10   11   11   12
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   76   77
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   48   78
CONECT   23   24   79   80
CONECT   24   25   81   82
CONECT   25   26   27   31
CONECT   26   83   84   85
CONECT   27   28   28   48
CONECT   28   29   86
CONECT   29   30   87   88
CONECT   30   31   36   89
CONECT   31   32   90
CONECT   32   33   91   92
CONECT   33   34   93   94
CONECT   34   35   36   39
CONECT   35   95   96   97
CONECT   36   37   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103
CONECT   40   41   42  104
CONECT   41  105  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46   47  114
CONECT   46  115  116  117
CONECT   47  118  119  120
CONECT   48  121  122
END

HMDB0290226
     RDKit          3D
CE(18:2(10E,12Z)+=O(9))
122125  0  0  0  0  0  0  0  0999 V2000
   14.2767   -3.3321    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6767   -3.4996   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589   -3.4789   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7528   -2.1626   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2473   -2.0960   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5400   -2.2290   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -1.3013   -1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -0.0579   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    0.8790   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817    2.1092   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927    2.2473    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    3.2113   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476    4.3408   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    3.9303    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    3.4394    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766    3.0497    2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    1.9076    2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    0.6608    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    0.2834    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -0.6713    2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.9564    0.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.5884    0.8155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2484    1.7374    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.2797    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.0579    0.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7326    2.3793   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    0.1523   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.8419   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.1338   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    0.0598   -1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0751    0.3989    0.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0281    1.1620    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525    0.6613    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.5655   -0.4299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7919    1.8568   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -0.4246   -1.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5860   -0.6417   -2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0527   -0.3801   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1701   -0.1799   -0.6823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4385    0.5263   -0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6789    0.9863    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6354   -0.1255   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982   -1.4854   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2813   -1.7548    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6431   -3.2522    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9591   -3.6625    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7694   -3.5664   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    0.3796   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3044   -3.7154    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6276   -3.9173    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3165   -2.2618    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -4.4619   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0021   -2.6884   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880   -3.6711   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098   -4.3047   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2257   -2.0787    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.2949   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368   -2.9777    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752   -1.2107    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863   -3.1708   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585   -1.4611   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    0.1679   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124    0.6771   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    3.6257   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    2.8350   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    4.7408   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    5.1600   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    4.8780    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    3.1962    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    2.6293    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    4.2703    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    3.9363    2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    2.8466    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    1.6613    3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041    2.0949    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -0.1516    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    0.7793    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.2824    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    2.6516    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.8809    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    2.0856    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    0.3361    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    2.4900   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    2.5708   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    3.2270    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -1.4693   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -1.4506   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.9839   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.8375   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6314    2.5423   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017    2.4015   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -1.3425   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -0.0564   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -1.7430   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099   -1.1719   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977    0.5935   -2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736   -1.1559   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535    1.5090   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7736    0.9632    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2169    0.3647    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4184    2.0787    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6050   -0.0778   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5184    0.5425   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9646   -1.7308   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -2.2872   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1451   -1.1754    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3833   -1.6792    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7740   -3.8659    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3952   -3.0614    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0546   -3.6191    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6587   -4.7382    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2452   -4.5054    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3184   -3.7644   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4913   -2.7237   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    1.3062   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -0.4262   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,2R,5S,10S,11S,14R,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl (10E,12Z)-9-oxooctadeca-10,12-dienoic acid	Generator

Chemical Formula

C₄₅H₇₄O₃

Average Molecular Weight

663.084

Monoisotopic Molecular Weight

662.563796243

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 (10E,12Z)-9-oxooctadeca-10,12-dienoate

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 (10E,12Z)-9-oxooctadeca-10,12-dienoate

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)CCCCCCCC(=O)\C=C\C=C/CCCCC)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C45H74O3/c1-7-8-9-10-11-13-16-22-37(46)23-17-14-12-15-18-24-43(47)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h11,13,16,22,25,34-35,38-42H,7-10,12,14-15,17-21,23-24,26-33H2,1-6H3/b13-11-,22-16+/t35-,38+,39+,40-,41+,42+,44+,45-/m1/s1

InChI Key

VEIDJANTTJINHU-RFNWOUHNSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Health effect

Cancer

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (HMDB: HMDB0290226)

Atherosclerosis (HMDB: HMDB0290226)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 5318997)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.99	ALOGPS
logP	13.38	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	206.26 m³·mol⁻¹	ChemAxon
Polarizability	86.17 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	262.343	32859911
AllCCS	[M+H-H2O]+	262.027	32859911
AllCCS	[M+Na]+	262.678	32859911
AllCCS	[M+NH4]+	262.608	32859911
AllCCS	[M-H]-	221.287	32859911
AllCCS	[M+Na-2H]-	227.539	32859911
AllCCS	[M+HCOO]-	234.476	32859911
DeepCCS	[M-2H]-	297.746	30932474
DeepCCS	[M+Na]+	272.182	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CE(18:2(10E,12Z)+=O(9)),1TMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1)O[Si](C)(C)C	5093.2	Semi standard non polar	33892256
CE(18:2(10E,12Z)+=O(9)),1TMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1)O[Si](C)(C)C	5007.5	Standard non polar	33892256
CE(18:2(10E,12Z)+=O(9)),1TMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1)O[Si](C)(C)C	5392.6	Standard polar	33892256
CE(18:2(10E,12Z)+=O(9)),1TBDMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1)O[Si](C)(C)C(C)(C)C	5327.4	Semi standard non polar	33892256
CE(18:2(10E,12Z)+=O(9)),1TBDMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1)O[Si](C)(C)C(C)(C)C	5204.2	Standard non polar	33892256
CE(18:2(10E,12Z)+=O(9)),1TBDMS,isomer #1	CCCCC/C=C\C=C\C(=CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1)O[Si](C)(C)C(C)(C)C	5462.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:2(10E,12Z)+=O(9)) 10V, Positive-QTOF	splash10-0900-9101015000-36e5cf72a337c2cd8d31	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:2(10E,12Z)+=O(9)) 20V, Positive-QTOF	splash10-0btd-9100025000-9bd73dd10f9b2408ea93	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:2(10E,12Z)+=O(9)) 40V, Positive-QTOF	splash10-05ic-8931110000-82a4da616f69ba81157a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:2(10E,12Z)+=O(9)) 10V, Negative-QTOF	splash10-03di-0000009000-177c31347caa49a0a3ba	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:2(10E,12Z)+=O(9)) 20V, Negative-QTOF	splash10-03di-0463019000-8a3db92d1c2838dfda09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:2(10E,12Z)+=O(9)) 40V, Negative-QTOF	splash10-0a4i-5690005000-db9924761573b3a2e8df	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for CE(18:2(10E,12Z)+=O(9)) (HMDB0290226)

MOL for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

3D MOL for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

3D SDF for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

3D-SDF for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

PDB for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

3D PDB for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

SMILES for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

INCHI for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

Structure for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

3D Structure for HMDB0290226 (CE(18:2(10E,12Z)+=O(9)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra