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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 02:23:49 UTC

Update Date

2022-11-30 20:07:05 UTC

HMDB ID

HMDB0290243

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))

Description

CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 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(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.

Structure

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

CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
  Mrv1652309162104242D          

 57 60  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
 9992.2577 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5436 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8295 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0045 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2903 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5762 9998.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9988.5762 9997.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8620 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1479 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4337 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6087 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8946 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1805 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4663 9998.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9983.4663 9997.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7522 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0380 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.2130 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4989 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7848 9998.1435    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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0290243
     RDKit          3D
CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
129132  0  0  0  0  0  0  0  0999 V2000
   17.2385   -4.3747    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3242   -3.3347    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9521   -3.4293    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3717   -2.4487    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9702   -1.1459    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2310    0.0454    1.7875 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9304    1.2214    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8792    0.0857    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5581    0.0036    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339    0.0454   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449   -0.0172   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9026   -0.1164   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -0.2035   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454   -0.2698   -1.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3011   -0.4369   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    0.9334   -2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    0.6776   -2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    1.4449   -2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    2.6918   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    2.6645   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    3.5515   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    4.7069   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    4.8580   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    3.8132   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    3.4208   -2.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    3.2121   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    2.2353   -1.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1087    0.8708   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.0892   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.6492    0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6450    0.5558    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    2.1147   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    2.7225    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    2.0989    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    0.6252    1.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6761    0.1071    0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8157   -1.3802    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832   -1.7111   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -1.1873    0.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8210   -1.8908    2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175    0.3256    0.9613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9183    0.6504    2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902   -0.2485    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6119   -1.1765    0.5664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2958   -2.4746    0.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8114   -3.4828   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8060   -2.3610    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1813   -1.7180   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6516   -1.6680   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4698   -0.9186   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9343   -1.0743   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2208    0.5446   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    2.7297   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2225   -3.9393    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4024   -5.2284    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7768   -4.7862    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2382   -3.6461   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   -2.3615    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4129   -4.4049    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   -2.6516    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296   -1.0794    3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0357   -1.0417    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    0.1181    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5118    1.4977    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5824    0.1856   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9156   -0.0903    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9992    0.1305   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8203    0.0183   -2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705   -0.0769    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953   -0.2543    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714   -1.2104   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    0.3224    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    1.8698   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048    0.7003   -3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -0.2376   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    1.1656   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    3.4935   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    2.9691   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.7938    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    3.3995    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    4.9057   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    5.6102   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    5.2011   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    5.7875   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    2.0848   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.9763    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    0.2933   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.2590   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.9804   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.2959    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.4054    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    1.4651    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    3.7451    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778    2.6262    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163    2.3205    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161    0.1494    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    0.5262   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -1.7101   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -1.9488    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5759   -1.4196   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -2.8409   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5349   -1.5654    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -1.8130    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -2.9818    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    0.7544   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1850    1.7360    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4796    0.4628    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3957   -0.7630    2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9156    0.4135    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7941   -0.6659   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2138   -2.9860    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4048   -3.0400   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6773   -4.1305   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1392   -4.2549    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2645   -1.8480    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1971   -3.3931    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6937   -0.7252   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7408   -2.3483   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8860   -1.2453   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0368   -2.7140   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4977   -1.3776    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9882   -0.9705   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3300   -2.0233   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4778   -0.2569   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1876    1.0955   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8946    0.8626    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5557    0.8908   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    2.6238   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    3.8213   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 32 53  1  0
 53 27  1  0
 36 30  1  0
 44 39  1  0
 41 35  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  1
  7 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 11 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  6
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 27 85  1  6
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  1
 36 97  1  6
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  6
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  6
 45111  1  1
 46112  1  0
 46113  1  0
 46114  1  0
 47115  1  0
 47116  1  0
 48117  1  0
 48118  1  0
 49119  1  0
 49120  1  0
 50121  1  0
 51122  1  0
 51123  1  0
 51124  1  0
 52125  1  0
 52126  1  0
 52127  1  0
 53128  1  0
 53129  1  0
M  END

CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
  Mrv1652309162104242D          

 57 60  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
 9992.2577 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5436 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8295 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0045 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2903 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5762 9998.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9988.5762 9997.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8620 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1479 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4337 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6087 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8946 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1805 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4663 9998.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9983.4663 9997.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7522 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0380 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.2130 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4989 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7848 9998.1435    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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0290243

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O4/c1-7-8-15-23-40(50)25-17-13-14-18-26-41(51)24-16-11-9-10-12-19-27-47(52)53-42-32-34-48(5)39(36-42)28-29-43-45-31-30-44(38(4)22-20-21-37(2)3)49(45,6)35-33-46(43)48/h8,10-18,25-26,28,37-38,40-46,50-51H,7,9,19-24,27,29-36H2,1-6H3/b12-10-,14-13-,15-8-,16-11-,25-17+,26-18+/t38-,40-,41+,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <INCHI_KEY>
FLFNMNAAAJKNEF-LSSPXMTHSA-N

> <FORMULA>
C49H76O4

> <MOLECULAR_WEIGHT>
729.143

> <EXACT_MASS>
728.574360927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.30684503667831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <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 (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

> <ALOGPS_LOGP>
9.32

> <JCHEM_LOGP>
12.068202849000002

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.720820392649966

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.720813880416213

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3076837947471223

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
231.5445

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-05 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 (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290243
     RDKit          3D
CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
129132  0  0  0  0  0  0  0  0999 V2000
   17.2385   -4.3747    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3242   -3.3347    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9521   -3.4293    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3717   -2.4487    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9702   -1.1459    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2310    0.0454    1.7875 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9304    1.2214    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8792    0.0857    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5581    0.0036    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339    0.0454   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449   -0.0172   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9026   -0.1164   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -0.2035   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454   -0.2698   -1.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3011   -0.4369   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    0.9334   -2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    0.6776   -2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    1.4449   -2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    2.6918   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    2.6645   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    3.5515   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    4.7069   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    4.8580   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    3.8132   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    3.4208   -2.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    3.2121   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    2.2353   -1.4284 C   0  0  1  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(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))       
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    8652.2148663.201   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8650.8818663.972   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8649.5488663.201   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8648.0088663.201   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8646.6758663.972   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8645.3428663.201   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0    8645.3428661.761   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0    8644.0098663.972   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8642.6768663.201   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8641.3438663.972   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8639.8038663.972   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8638.4708663.201   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8637.1378663.972   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8635.8048663.201   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0    8635.8048661.761   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0    8634.4718663.972   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    8633.1388663.201   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8631.5988663.201   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8630.2658663.972   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8628.9328663.201   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                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   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   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

COMPND    HMDB0290243
HETATM    1  C1  UNL     1      17.239  -4.375   1.522  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.324  -3.335   0.884  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.952  -3.429   1.415  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.372  -2.449   2.045  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.970  -1.146   2.310  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.231   0.045   1.787  1.00  0.00           C  
HETATM    7  O1  UNL     1      14.930   1.221   2.112  1.00  0.00           O  
HETATM    8  C7  UNL     1      13.879   0.086   0.387  1.00  0.00           C  
HETATM    9  C8  UNL     1      12.558   0.004   0.004  1.00  0.00           C  
HETATM   10  C9  UNL     1      12.234   0.045  -1.394  1.00  0.00           C  
HETATM   11  C10 UNL     1      10.945  -0.017  -1.789  1.00  0.00           C  
HETATM   12  C11 UNL     1       9.903  -0.116  -0.878  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.652  -0.203  -0.826  1.00  0.00           C  
HETATM   14  C13 UNL     1       7.445  -0.270  -1.466  1.00  0.00           C  
HETATM   15  O2  UNL     1       6.301  -0.437  -0.614  1.00  0.00           O  
HETATM   16  C14 UNL     1       7.116   0.933  -2.382  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.783   0.678  -2.841  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.744   1.445  -2.615  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.955   2.692  -1.824  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.229   2.664  -0.555  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.371   3.552  -0.219  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.928   4.707  -0.958  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.452   4.858  -1.091  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.646   3.813  -1.692  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.841   3.421  -2.848  1.00  0.00           O  
HETATM   26  O4  UNL     1      -0.405   3.212  -0.965  1.00  0.00           O  
HETATM   27  C23 UNL     1      -1.277   2.235  -1.428  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.109   0.871  -0.821  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.417   0.089  -0.922  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.319   0.649   0.153  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.645   0.556   1.471  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.511   2.115  -0.264  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.447   2.722   0.397  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.282   2.099   1.469  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.473   0.625   1.336  1.00  0.00           C  
HETATM   36  C32 UNL     1      -4.676   0.107   0.157  1.00  0.00           C  
HETATM   37  C33 UNL     1      -4.816  -1.380   0.029  1.00  0.00           C  
HETATM   38  C34 UNL     1      -6.283  -1.711  -0.254  1.00  0.00           C  
HETATM   39  C35 UNL     1      -7.128  -1.187   0.832  1.00  0.00           C  
HETATM   40  C36 UNL     1      -6.821  -1.891   2.125  1.00  0.00           C  
HETATM   41  C37 UNL     1      -6.917   0.326   0.961  1.00  0.00           C  
HETATM   42  C38 UNL     1      -7.918   0.650   2.003  1.00  0.00           C  
HETATM   43  C39 UNL     1      -9.090  -0.248   1.675  1.00  0.00           C  
HETATM   44  C40 UNL     1      -8.612  -1.177   0.566  1.00  0.00           C  
HETATM   45  C41 UNL     1      -9.296  -2.475   0.595  1.00  0.00           C  
HETATM   46  C42 UNL     1      -8.811  -3.483  -0.397  1.00  0.00           C  
HETATM   47  C43 UNL     1     -10.806  -2.361   0.396  1.00  0.00           C  
HETATM   48  C44 UNL     1     -11.181  -1.718  -0.908  1.00  0.00           C  
HETATM   49  C45 UNL     1     -12.652  -1.668  -1.110  1.00  0.00           C  
HETATM   50  C46 UNL     1     -13.470  -0.919  -0.127  1.00  0.00           C  
HETATM   51  C47 UNL     1     -14.934  -1.074  -0.603  1.00  0.00           C  
HETATM   52  C48 UNL     1     -13.221   0.545  -0.028  1.00  0.00           C  
HETATM   53  C49 UNL     1      -2.710   2.730  -1.332  1.00  0.00           C  
HETATM   54  H1  UNL     1      18.223  -3.939   1.764  1.00  0.00           H  
HETATM   55  H2  UNL     1      17.402  -5.228   0.833  1.00  0.00           H  
HETATM   56  H3  UNL     1      16.777  -4.786   2.453  1.00  0.00           H  
HETATM   57  H4  UNL     1      16.238  -3.646  -0.208  1.00  0.00           H  
HETATM   58  H5  UNL     1      16.782  -2.361   0.863  1.00  0.00           H  
HETATM   59  H6  UNL     1      14.413  -4.405   1.255  1.00  0.00           H  
HETATM   60  H7  UNL     1      13.340  -2.652   2.393  1.00  0.00           H  
HETATM   61  H8  UNL     1      15.030  -1.079   3.458  1.00  0.00           H  
HETATM   62  H9  UNL     1      16.036  -1.042   2.026  1.00  0.00           H  
HETATM   63  H10 UNL     1      13.308   0.118   2.459  1.00  0.00           H  
HETATM   64  H11 UNL     1      15.512   1.498   1.331  1.00  0.00           H  
HETATM   65  H12 UNL     1      14.582   0.186  -0.421  1.00  0.00           H  
HETATM   66  H13 UNL     1      11.916  -0.090   0.845  1.00  0.00           H  
HETATM   67  H14 UNL     1      12.999   0.131  -2.141  1.00  0.00           H  
HETATM   68  H15 UNL     1      10.820   0.018  -2.872  1.00  0.00           H  
HETATM   69  H16 UNL     1      10.270  -0.077   0.234  1.00  0.00           H  
HETATM   70  H17 UNL     1       8.395  -0.254   0.373  1.00  0.00           H  
HETATM   71  H18 UNL     1       7.371  -1.210  -2.104  1.00  0.00           H  
HETATM   72  H19 UNL     1       6.345   0.322   0.056  1.00  0.00           H  
HETATM   73  H20 UNL     1       7.467   1.870  -2.038  1.00  0.00           H  
HETATM   74  H21 UNL     1       7.805   0.700  -3.283  1.00  0.00           H  
HETATM   75  H22 UNL     1       5.605  -0.238  -3.443  1.00  0.00           H  
HETATM   76  H23 UNL     1       3.779   1.166  -3.004  1.00  0.00           H  
HETATM   77  H24 UNL     1       4.588   3.493  -2.531  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.024   2.969  -1.706  1.00  0.00           H  
HETATM   79  H26 UNL     1       4.482   1.794   0.099  1.00  0.00           H  
HETATM   80  H27 UNL     1       2.893   3.400   0.800  1.00  0.00           H  
HETATM   81  H28 UNL     1       3.461   4.906  -1.920  1.00  0.00           H  
HETATM   82  H29 UNL     1       3.257   5.610  -0.342  1.00  0.00           H  
HETATM   83  H30 UNL     1       1.053   5.201  -0.100  1.00  0.00           H  
HETATM   84  H31 UNL     1       1.273   5.788  -1.740  1.00  0.00           H  
HETATM   85  H32 UNL     1      -1.010   2.085  -2.522  1.00  0.00           H  
HETATM   86  H33 UNL     1      -0.714   0.976   0.180  1.00  0.00           H  
HETATM   87  H34 UNL     1      -0.302   0.293  -1.384  1.00  0.00           H  
HETATM   88  H35 UNL     1      -2.827   0.259  -1.926  1.00  0.00           H  
HETATM   89  H36 UNL     1      -2.237  -0.980  -0.719  1.00  0.00           H  
HETATM   90  H37 UNL     1      -1.903  -0.296   1.526  1.00  0.00           H  
HETATM   91  H38 UNL     1      -3.292   0.405   2.354  1.00  0.00           H  
HETATM   92  H39 UNL     1      -1.991   1.465   1.637  1.00  0.00           H  
HETATM   93  H40 UNL     1      -4.661   3.745   0.175  1.00  0.00           H  
HETATM   94  H41 UNL     1      -6.278   2.626   1.539  1.00  0.00           H  
HETATM   95  H42 UNL     1      -4.716   2.321   2.422  1.00  0.00           H  
HETATM   96  H43 UNL     1      -5.216   0.149   2.297  1.00  0.00           H  
HETATM   97  H44 UNL     1      -5.223   0.526  -0.753  1.00  0.00           H  
HETATM   98  H45 UNL     1      -4.244  -1.710  -0.860  1.00  0.00           H  
HETATM   99  H46 UNL     1      -4.490  -1.949   0.895  1.00  0.00           H  
HETATM  100  H47 UNL     1      -6.576  -1.420  -1.278  1.00  0.00           H  
HETATM  101  H48 UNL     1      -6.296  -2.841  -0.227  1.00  0.00           H  
HETATM  102  H49 UNL     1      -7.535  -1.565   2.920  1.00  0.00           H  
HETATM  103  H50 UNL     1      -5.792  -1.813   2.460  1.00  0.00           H  
HETATM  104  H51 UNL     1      -7.007  -2.982   1.961  1.00  0.00           H  
HETATM  105  H52 UNL     1      -7.105   0.754  -0.017  1.00  0.00           H  
HETATM  106  H53 UNL     1      -8.185   1.736   1.875  1.00  0.00           H  
HETATM  107  H54 UNL     1      -7.480   0.463   2.990  1.00  0.00           H  
HETATM  108  H55 UNL     1      -9.396  -0.763   2.582  1.00  0.00           H  
HETATM  109  H56 UNL     1      -9.916   0.413   1.339  1.00  0.00           H  
HETATM  110  H57 UNL     1      -8.794  -0.666  -0.400  1.00  0.00           H  
HETATM  111  H58 UNL     1      -9.214  -2.986   1.613  1.00  0.00           H  
HETATM  112  H59 UNL     1      -8.405  -3.040  -1.318  1.00  0.00           H  
HETATM  113  H60 UNL     1      -9.677  -4.131  -0.774  1.00  0.00           H  
HETATM  114  H61 UNL     1      -8.139  -4.255   0.067  1.00  0.00           H  
HETATM  115  H62 UNL     1     -11.264  -1.848   1.265  1.00  0.00           H  
HETATM  116  H63 UNL     1     -11.197  -3.393   0.404  1.00  0.00           H  
HETATM  117  H64 UNL     1     -10.694  -0.725  -1.049  1.00  0.00           H  
HETATM  118  H65 UNL     1     -10.741  -2.348  -1.737  1.00  0.00           H  
HETATM  119  H66 UNL     1     -12.886  -1.245  -2.118  1.00  0.00           H  
HETATM  120  H67 UNL     1     -13.037  -2.714  -1.152  1.00  0.00           H  
HETATM  121  H68 UNL     1     -13.498  -1.378   0.907  1.00  0.00           H  
HETATM  122  H69 UNL     1     -14.988  -0.971  -1.690  1.00  0.00           H  
HETATM  123  H70 UNL     1     -15.330  -2.023  -0.201  1.00  0.00           H  
HETATM  124  H71 UNL     1     -15.478  -0.257  -0.047  1.00  0.00           H  
HETATM  125  H72 UNL     1     -14.188   1.096  -0.191  1.00  0.00           H  
HETATM  126  H73 UNL     1     -12.895   0.863   0.988  1.00  0.00           H  
HETATM  127  H74 UNL     1     -12.556   0.891  -0.821  1.00  0.00           H  
HETATM  128  H75 UNL     1      -3.186   2.624  -2.334  1.00  0.00           H  
HETATM  129  H76 UNL     1      -2.669   3.821  -1.152  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4    4   59
CONECT    4    5   60
CONECT    5    6   61   62
CONECT    6    7    8   63
CONECT    7   64
CONECT    8    9    9   65
CONECT    9   10   66
CONECT   10   11   11   67
CONECT   11   12   68
CONECT   12   13   13   69
CONECT   13   14   70
CONECT   14   15   16   71
CONECT   15   72
CONECT   16   17   73   74
CONECT   17   18   18   75
CONECT   18   19   76
CONECT   19   20   77   78
CONECT   20   21   21   79
CONECT   21   22   80
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   53   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   32   36
CONECT   31   90   91   92
CONECT   32   33   33   53
CONECT   33   34   93
CONECT   34   35   94   95
CONECT   35   36   41   96
CONECT   36   37   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40   41   44
CONECT   40  102  103  104
CONECT   41   42  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110
CONECT   45   46   47  111
CONECT   46  112  113  114
CONECT   47   48  115  116
CONECT   48   49  117  118
CONECT   49   50  119  120
CONECT   50   51   52  121
CONECT   51  122  123  124
CONECT   52  125  126  127
CONECT   53  128  129
END

HMDB0290243
     RDKit          3D
CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
129132  0  0  0  0  0  0  0  0999 V2000
   17.2385   -4.3747    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3242   -3.3347    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9521   -3.4293    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3717   -2.4487    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9702   -1.1459    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2310    0.0454    1.7875 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9304    1.2214    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8792    0.0857    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5581    0.0036    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339    0.0454   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449   -0.0172   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9026   -0.1164   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -0.2035   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454   -0.2698   -1.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3011   -0.4369   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    0.9334   -2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    0.6776   -2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    1.4449   -2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    2.6918   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    2.6645   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    3.5515   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    4.7069   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    4.8580   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    3.8132   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    3.4208   -2.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    3.2121   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    2.2353   -1.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1087    0.8708   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.0892   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.6492    0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6450    0.5558    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    2.1147   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    2.7225    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    2.0989    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    0.6252    1.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6761    0.1071    0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8157   -1.3802    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832   -1.7111   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -1.1873    0.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8210   -1.8908    2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175    0.3256    0.9613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9183    0.6504    2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902   -0.2485    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6119   -1.1765    0.5664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2958   -2.4746    0.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8114   -3.4828   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8060   -2.3610    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1813   -1.7180   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6516   -1.6680   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4698   -0.9186   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9343   -1.0743   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2208    0.5446   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    2.7297   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2225   -3.9393    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4024   -5.2284    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7768   -4.7862    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2382   -3.6461   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   -2.3615    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4129   -4.4049    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   -2.6516    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296   -1.0794    3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0357   -1.0417    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    0.1181    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5118    1.4977    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5824    0.1856   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9156   -0.0903    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9992    0.1305   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8203    0.0183   -2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705   -0.0769    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953   -0.2543    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7790    1.1656   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    3.4935   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2570    5.6102   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    5.2011   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4796    0.4628    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7941   -0.6659   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2138   -2.9860    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4048   -3.0400   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6773   -4.1305   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1392   -4.2549    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2645   -1.8480    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1971   -3.3931    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6937   -0.7252   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7408   -2.3483   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8860   -1.2453   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0368   -2.7140   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4977   -1.3776    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9882   -0.9705   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3300   -2.0233   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4778   -0.2569   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1876    1.0955   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8946    0.8626    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5557    0.8908   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    2.6238   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    3.8213   -1.1516 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 (4Z,7Z,10S,11E,13Z,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid	HMDB

Chemical Formula

C₄₉H₇₆O₄

Average Molecular Weight

729.143

Monoisotopic Molecular Weight

728.574360927

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 (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

Traditional Name

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

InChI Identifier

InChI=1S/C49H76O4/c1-7-8-15-23-40(50)25-17-13-14-18-26-41(51)24-16-11-9-10-12-19-27-47(52)53-42-32-34-48(5)39(36-42)28-29-43-45-31-30-44(38(4)22-20-21-37(2)3)49(45,6)35-33-46(43)48/h8,10-18,25-26,28,37-38,40-46,50-51H,7,9,19-24,27,29-36H2,1-6H3/b12-10-,14-13-,15-8-,16-11-,25-17+,26-18+/t38-,40-,41+,42+,43+,44-,45+,46+,48+,49-/m1/s1

InChI Key

FLFNMNAAAJKNEF-LSSPXMTHSA-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
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 5318997)

Source

Endogenous

Endogenous (HMDB: HMDB0290243)

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	9.32	ALOGPS
logP	12.07	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	17.72	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	231.54 m³·mol⁻¹	ChemAxon
Polarizability	91.31 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]+	281.607	32859911
AllCCS	[M+H-H2O]+	281.278	32859911
AllCCS	[M+Na]+	281.961	32859911
AllCCS	[M+NH4]+	281.886	32859911
AllCCS	[M-H]-	252.465	32859911
AllCCS	[M+Na-2H]-	259.079	32859911
AllCCS	[M+HCOO]-	266.385	32859911
DeepCCS	[M-2H]-	295.137	30932474
DeepCCS	[M+Na]+	268.974	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.61 minutes	32390414
Predicted by Siyang on May 30, 2022	41.2838 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5849.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	859.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	437.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	409.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1264.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1977.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1192.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	130.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3797.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1245.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3140.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1325.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	893.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	288.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	865.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 10V, Positive-QTOF	splash10-0006-1001009300-930ee1f0ce7d4570bdd3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 20V, Positive-QTOF	splash10-0007-7503059400-923de7f00af18e9a4bc3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 40V, Positive-QTOF	splash10-053u-4796000000-fb8ae5054f286a790efd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 10V, Negative-QTOF	splash10-004i-0000000900-744001bbcf477bfc950c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 20V, Negative-QTOF	splash10-004i-2406013900-88c3f7d75609d905a2a8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 40V, Negative-QTOF	splash10-004u-3259000500-ce9e71e751f0be71ee71	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

156997840

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(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) (HMDB0290243)

MOL for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D MOL for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D SDF for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D-SDF for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

PDB for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D PDB for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

SMILES for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

INCHI for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

Structure for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D Structure for HMDB0290243 (CE(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra