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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 02:13:54 UTC

Update Date

2022-11-30 20:07:04 UTC

HMDB ID

HMDB0290221

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))

Description

CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 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(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.

Structure

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

CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309162104142D          

 56 59  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  1  0  0  0  0  0  0  0  0  0
 9992.3686 9999.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6545 9998.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.6545 9997.3720    0.0000 O   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
 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
 9987.2588 9998.5565    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  2  0  0  0  0  0  0  0  0  0
 9985.1164 9997.3720    0.0000 O   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
 9982.2598 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.5457 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  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 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  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0290221
     RDKit          3D
CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
128131  0  0  0  0  0  0  0  0999 V2000
   17.6784   -3.0019   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401   -2.7369   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7572   -1.3591   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8888   -0.9887    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1317   -1.9021    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6632   -1.9350    1.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9790   -2.7954    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0642   -0.6011    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311   -0.4974    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1581    0.8278    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    1.0028    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -0.1111    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272    0.0845    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281   -1.0398    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -0.8914    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -2.0600    2.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7708   -2.7845    3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -1.8614    1.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9054   -1.1244    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.2476    2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.1423    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.1695    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    1.2417    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.6310    2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    2.0910    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    2.2485    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0842    3.6196   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    3.4951   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.6835   -1.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1263    3.5862   -2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.6098   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.5098   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590    0.2132   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    1.1531   -2.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2777    1.9952   -0.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3386    2.8926   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    2.0960    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196    1.2516   -0.9424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7181    2.1371   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    0.4137   -1.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6367   -0.7113   -2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4188   -1.1696   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0154    0.1725   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4582    0.2693   -0.7329 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0930    1.5322   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2701   -0.8743   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7280   -0.6225   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5070   -1.7745    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9704   -1.7255   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3107   -1.7623   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6558   -0.6048    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.7391   -1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2650   -2.8086   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7706   -4.0675   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0598   -2.3649   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5940   -3.4505   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0598   -2.8576   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3526   -0.6064   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7030   -1.2787   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5620    0.0760    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   -1.0199    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5930   -2.9136    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2604   -1.5124    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442   -2.3831   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4459   -3.6753    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6443    0.2880    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1220   -1.3791    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    1.7255    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329    2.0156    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287   -1.1437    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994    1.1060    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855   -2.0572    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    0.1131    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -2.7591    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -3.4479    3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -2.8645    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -1.2696    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.2805    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915   -1.9175    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.4231    4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.2756    3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.0852    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    2.1707    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    1.5961    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    4.1797   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    4.1788    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    4.5090   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    2.9464    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    3.0064   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    4.2562   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    4.2403   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349   -0.2713   -2.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    0.1562   -3.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -0.8416   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    1.8049   -2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    1.2390   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    3.6986   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    3.3953    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865    1.4399    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1828    2.8009    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7501    1.8853   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1239    2.1253   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6453    3.1928   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983   -0.0038   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0265   -1.5576   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -0.4025   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143   -1.4568   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1200   -1.9462   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9071    0.1951    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6914    0.2031   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3539    2.3154   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5083    1.2962    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9277    1.8582   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2621   -0.8713    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0420   -1.8568   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0837    0.3500   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7668   -0.7464   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3461   -1.9045    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1072   -2.6975   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4011   -2.6730    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9506   -0.8510   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9252   -2.6902   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4144   -1.7780   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7508   -0.6656    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3251    0.3938    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4533   -0.7867    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    2.4475   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    0.7759   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 31 52  1  0
 52 26  1  0
 35 29  1  0
 43 38  1  0
 40 34  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  6
  7 65  1  0
  8 66  1  0
  9 67  1  0
 10 68  1  0
 11 69  1  0
 12 70  1  0
 13 71  1  0
 14 72  1  0
 15 73  1  0
 16 74  1  6
 17 75  1  0
 18 76  1  6
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 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 26 84  1  1
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 30 89  1  0
 30 90  1  0
 30 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  6
 35 96  1  1
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 39101  1  0
 39102  1  0
 39103  1  0
 40104  1  1
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  1
 44110  1  6
 45111  1  0
 45112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 48119  1  0
 49120  1  0
 50121  1  0
 50122  1  0
 50123  1  0
 51124  1  0
 51125  1  0
 51126  1  0
 52127  1  0
 52128  1  0
M  END

CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309162104142D          

 56 59  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  1  0  0  0  0  0  0  0  0  0
 9992.3686 9999.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6545 9998.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.6545 9997.3720    0.0000 O   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
 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
 9987.2588 9998.5565    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  2  0  0  0  0  0  0  0  0  0
 9985.1164 9997.3720    0.0000 O   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
 9982.2598 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.5457 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  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 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  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0290221

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O5/c1-7-8-13-20-37(48)21-14-11-9-10-12-15-22-43(49)44(50)23-17-24-45(51)52-38-29-31-46(5)36(33-38)25-26-39-41-28-27-40(35(4)19-16-18-34(2)3)47(41,6)32-30-42(39)46/h9-12,14-15,21-22,25,34-35,37-44,48-50H,7-8,13,16-20,23-24,26-33H2,1-6H3/b11-9-,12-10+,21-14+,22-15+/t35-,37-,38+,39+,40-,41+,42+,43-,44-,46+,47-/m1/s1

> <INCHI_KEY>
IXNNTDPJOKTSEC-KGLPNVGLSA-N

> <FORMULA>
C47H76O5

> <MOLECULAR_WEIGHT>
721.12

> <EXACT_MASS>
720.569275547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.99236387991051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <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 (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

> <ALOGPS_LOGP>
8.83

> <JCHEM_LOGP>
10.828005225333337

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.157509981323553

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.658348179010002

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759716635650731

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
221.4708

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-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 (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290221
     RDKit          3D
CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
128131  0  0  0  0  0  0  0  0999 V2000
   17.6784   -3.0019   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401   -2.7369   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7572   -1.3591   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8888   -0.9887    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1317   -1.9021    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6632   -1.9350    1.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9790   -2.7954    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0642   -0.6011    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311   -0.4974    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1581    0.8278    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    1.0028    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -0.1111    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272    0.0845    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281   -1.0398    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -0.8914    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -2.0600    2.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7708   -2.7845    3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -1.8614    1.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9054   -1.1244    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.2476    2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.1423    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.1695    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    1.2417    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.6310    2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    2.0910    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    2.2485    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0842    3.6196   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    3.4951   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.6835   -1.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1263    3.5862   -2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.6098   -1.7120 C   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(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))            
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  O   UNK     0    8652.4218665.412   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0    8651.0888663.201   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0    8651.0888661.761   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0    8649.7558663.972   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8648.4228663.201   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8647.0898663.972   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8645.7568663.201   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8644.4238663.972   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8642.8838663.972   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8641.5508663.201   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8640.2178663.972   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8638.8848663.201   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0    8638.8848661.761   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0    8637.5518663.972   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8636.2188663.201   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    8634.8858663.972   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8633.5528663.201   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8632.2198663.972   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   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   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   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

COMPND    HMDB0290221
HETATM    1  C1  UNL     1      17.678  -3.002  -1.138  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.240  -2.737  -1.416  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.757  -1.359  -1.070  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.889  -0.989   0.375  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.132  -1.902   1.290  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.663  -1.935   1.007  1.00  0.00           C  
HETATM    7  O1  UNL     1      12.979  -2.795   1.873  1.00  0.00           O  
HETATM    8  C7  UNL     1      13.064  -0.601   1.110  1.00  0.00           C  
HETATM    9  C8  UNL     1      11.731  -0.497   1.263  1.00  0.00           C  
HETATM   10  C9  UNL     1      11.158   0.828   1.362  1.00  0.00           C  
HETATM   11  C10 UNL     1       9.869   1.003   1.515  1.00  0.00           C  
HETATM   12  C11 UNL     1       8.945  -0.111   1.593  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.627   0.085   1.753  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.728  -1.040   1.828  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.409  -0.891   1.991  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.517  -2.060   2.067  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.771  -2.785   3.240  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.085  -1.861   1.801  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.905  -1.124   0.623  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.246  -1.248   2.852  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.559   0.142   3.270  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.388   1.169   2.160  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.993   1.242   1.670  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.013   0.631   2.110  1.00  0.00           O  
HETATM   25  O5  UNL     1       0.746   2.091   0.590  1.00  0.00           O  
HETATM   26  C21 UNL     1      -0.514   2.248   0.034  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.084   3.620  -0.002  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.581   3.495  -0.158  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.023   2.684  -1.339  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.126   3.586  -2.537  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.038   1.610  -1.712  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.471   0.510  -2.310  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.859   0.213  -2.660  1.00  0.00           C  
HETATM   34  C29 UNL     1      -4.887   1.153  -2.117  1.00  0.00           C  
HETATM   35  C30 UNL     1      -4.278   1.995  -0.987  1.00  0.00           C  
HETATM   36  C31 UNL     1      -5.339   2.893  -0.385  1.00  0.00           C  
HETATM   37  C32 UNL     1      -6.500   2.096   0.152  1.00  0.00           C  
HETATM   38  C33 UNL     1      -7.120   1.252  -0.942  1.00  0.00           C  
HETATM   39  C34 UNL     1      -7.718   2.137  -1.968  1.00  0.00           C  
HETATM   40  C35 UNL     1      -5.946   0.414  -1.437  1.00  0.00           C  
HETATM   41  C36 UNL     1      -6.637  -0.711  -2.092  1.00  0.00           C  
HETATM   42  C37 UNL     1      -7.419  -1.170  -0.837  1.00  0.00           C  
HETATM   43  C38 UNL     1      -8.015   0.173  -0.415  1.00  0.00           C  
HETATM   44  C39 UNL     1      -9.458   0.269  -0.733  1.00  0.00           C  
HETATM   45  C40 UNL     1     -10.093   1.532  -0.212  1.00  0.00           C  
HETATM   46  C41 UNL     1     -10.270  -0.874  -0.127  1.00  0.00           C  
HETATM   47  C42 UNL     1     -11.728  -0.622  -0.548  1.00  0.00           C  
HETATM   48  C43 UNL     1     -12.507  -1.774   0.056  1.00  0.00           C  
HETATM   49  C44 UNL     1     -13.970  -1.725  -0.237  1.00  0.00           C  
HETATM   50  C45 UNL     1     -14.311  -1.762  -1.696  1.00  0.00           C  
HETATM   51  C46 UNL     1     -14.656  -0.605   0.500  1.00  0.00           C  
HETATM   52  C47 UNL     1      -0.585   1.739  -1.422  1.00  0.00           C  
HETATM   53  H1  UNL     1      18.265  -2.809  -2.074  1.00  0.00           H  
HETATM   54  H2  UNL     1      17.771  -4.068  -0.830  1.00  0.00           H  
HETATM   55  H3  UNL     1      18.060  -2.365  -0.330  1.00  0.00           H  
HETATM   56  H4  UNL     1      15.594  -3.450  -0.845  1.00  0.00           H  
HETATM   57  H5  UNL     1      16.060  -2.858  -2.521  1.00  0.00           H  
HETATM   58  H6  UNL     1      16.353  -0.606  -1.666  1.00  0.00           H  
HETATM   59  H7  UNL     1      14.703  -1.279  -1.431  1.00  0.00           H  
HETATM   60  H8  UNL     1      15.562   0.076   0.477  1.00  0.00           H  
HETATM   61  H9  UNL     1      16.941  -1.020   0.666  1.00  0.00           H  
HETATM   62  H10 UNL     1      15.593  -2.914   1.230  1.00  0.00           H  
HETATM   63  H11 UNL     1      15.260  -1.512   2.326  1.00  0.00           H  
HETATM   64  H12 UNL     1      13.544  -2.383  -0.008  1.00  0.00           H  
HETATM   65  H13 UNL     1      13.446  -3.675   1.863  1.00  0.00           H  
HETATM   66  H14 UNL     1      13.644   0.288   1.070  1.00  0.00           H  
HETATM   67  H15 UNL     1      11.122  -1.379   1.308  1.00  0.00           H  
HETATM   68  H16 UNL     1      11.795   1.726   1.311  1.00  0.00           H  
HETATM   69  H17 UNL     1       9.433   2.016   1.588  1.00  0.00           H  
HETATM   70  H18 UNL     1       9.229  -1.144   1.530  1.00  0.00           H  
HETATM   71  H19 UNL     1       7.299   1.106   1.818  1.00  0.00           H  
HETATM   72  H20 UNL     1       7.086  -2.057   1.757  1.00  0.00           H  
HETATM   73  H21 UNL     1       5.075   0.113   2.065  1.00  0.00           H  
HETATM   74  H22 UNL     1       4.904  -2.759   1.249  1.00  0.00           H  
HETATM   75  H23 UNL     1       4.011  -3.448   3.302  1.00  0.00           H  
HETATM   76  H24 UNL     1       2.611  -2.864   1.564  1.00  0.00           H  
HETATM   77  H25 UNL     1       3.723  -1.270   0.079  1.00  0.00           H  
HETATM   78  H26 UNL     1       1.184  -1.280   2.483  1.00  0.00           H  
HETATM   79  H27 UNL     1       2.191  -1.917   3.773  1.00  0.00           H  
HETATM   80  H28 UNL     1       1.750   0.423   4.021  1.00  0.00           H  
HETATM   81  H29 UNL     1       3.490   0.276   3.823  1.00  0.00           H  
HETATM   82  H30 UNL     1       3.113   1.085   1.351  1.00  0.00           H  
HETATM   83  H31 UNL     1       2.585   2.171   2.647  1.00  0.00           H  
HETATM   84  H32 UNL     1      -1.220   1.596   0.636  1.00  0.00           H  
HETATM   85  H33 UNL     1      -0.674   4.180  -0.871  1.00  0.00           H  
HETATM   86  H34 UNL     1      -0.924   4.179   0.953  1.00  0.00           H  
HETATM   87  H35 UNL     1      -3.011   4.509  -0.220  1.00  0.00           H  
HETATM   88  H36 UNL     1      -2.919   2.946   0.772  1.00  0.00           H  
HETATM   89  H37 UNL     1      -3.079   3.006  -3.498  1.00  0.00           H  
HETATM   90  H38 UNL     1      -4.010   4.256  -2.510  1.00  0.00           H  
HETATM   91  H39 UNL     1      -2.228   4.240  -2.544  1.00  0.00           H  
HETATM   92  H40 UNL     1      -1.735  -0.271  -2.577  1.00  0.00           H  
HETATM   93  H41 UNL     1      -3.899   0.156  -3.790  1.00  0.00           H  
HETATM   94  H42 UNL     1      -4.090  -0.842  -2.337  1.00  0.00           H  
HETATM   95  H43 UNL     1      -5.183   1.805  -2.964  1.00  0.00           H  
HETATM   96  H44 UNL     1      -4.044   1.239  -0.184  1.00  0.00           H  
HETATM   97  H45 UNL     1      -5.663   3.699  -1.077  1.00  0.00           H  
HETATM   98  H46 UNL     1      -4.871   3.395   0.486  1.00  0.00           H  
HETATM   99  H47 UNL     1      -6.087   1.440   0.959  1.00  0.00           H  
HETATM  100  H48 UNL     1      -7.183   2.801   0.620  1.00  0.00           H  
HETATM  101  H49 UNL     1      -8.750   1.885  -2.292  1.00  0.00           H  
HETATM  102  H50 UNL     1      -7.124   2.125  -2.905  1.00  0.00           H  
HETATM  103  H51 UNL     1      -7.645   3.193  -1.615  1.00  0.00           H  
HETATM  104  H52 UNL     1      -5.498  -0.004  -0.477  1.00  0.00           H  
HETATM  105  H53 UNL     1      -6.027  -1.558  -2.415  1.00  0.00           H  
HETATM  106  H54 UNL     1      -7.408  -0.402  -2.807  1.00  0.00           H  
HETATM  107  H55 UNL     1      -6.614  -1.457  -0.114  1.00  0.00           H  
HETATM  108  H56 UNL     1      -8.120  -1.946  -1.063  1.00  0.00           H  
HETATM  109  H57 UNL     1      -7.907   0.195   0.708  1.00  0.00           H  
HETATM  110  H58 UNL     1      -9.691   0.203  -1.819  1.00  0.00           H  
HETATM  111  H59 UNL     1      -9.354   2.315  -0.054  1.00  0.00           H  
HETATM  112  H60 UNL     1     -10.508   1.296   0.812  1.00  0.00           H  
HETATM  113  H61 UNL     1     -10.928   1.858  -0.884  1.00  0.00           H  
HETATM  114  H62 UNL     1     -10.262  -0.871   0.961  1.00  0.00           H  
HETATM  115  H63 UNL     1     -10.042  -1.857  -0.581  1.00  0.00           H  
HETATM  116  H64 UNL     1     -12.084   0.350  -0.188  1.00  0.00           H  
HETATM  117  H65 UNL     1     -11.767  -0.746  -1.649  1.00  0.00           H  
HETATM  118  H66 UNL     1     -12.346  -1.905   1.127  1.00  0.00           H  
HETATM  119  H67 UNL     1     -12.107  -2.697  -0.458  1.00  0.00           H  
HETATM  120  H68 UNL     1     -14.401  -2.673   0.202  1.00  0.00           H  
HETATM  121  H69 UNL     1     -13.951  -0.851  -2.218  1.00  0.00           H  
HETATM  122  H70 UNL     1     -13.925  -2.690  -2.140  1.00  0.00           H  
HETATM  123  H71 UNL     1     -15.414  -1.778  -1.794  1.00  0.00           H  
HETATM  124  H72 UNL     1     -15.751  -0.666   0.336  1.00  0.00           H  
HETATM  125  H73 UNL     1     -14.325   0.394   0.186  1.00  0.00           H  
HETATM  126  H74 UNL     1     -14.453  -0.787   1.595  1.00  0.00           H  
HETATM  127  H75 UNL     1      -0.057   2.447  -2.058  1.00  0.00           H  
HETATM  128  H76 UNL     1      -0.078   0.776  -1.429  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7    8   64
CONECT    7   65
CONECT    8    9    9   66
CONECT    9   10   67
CONECT   10   11   11   68
CONECT   11   12   69
CONECT   12   13   13   70
CONECT   13   14   71
CONECT   14   15   15   72
CONECT   15   16   73
CONECT   16   17   18   74
CONECT   17   75
CONECT   18   19   20   76
CONECT   19   77
CONECT   20   21   78   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   52   84
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   30   31   35
CONECT   30   89   90   91
CONECT   31   32   32   52
CONECT   32   33   92
CONECT   33   34   93   94
CONECT   34   35   40   95
CONECT   35   36   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39   40   43
CONECT   39  101  102  103
CONECT   40   41  104
CONECT   41   42  105  106
CONECT   42   43  107  108
CONECT   43   44  109
CONECT   44   45   46  110
CONECT   45  111  112  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49  118  119
CONECT   49   50   51  120
CONECT   50  121  122  123
CONECT   51  124  125  126
CONECT   52  127  128
END

HMDB0290221
     RDKit          3D
CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
128131  0  0  0  0  0  0  0  0999 V2000
   17.6784   -3.0019   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401   -2.7369   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7572   -1.3591   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8888   -0.9887    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1317   -1.9021    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6632   -1.9350    1.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9790   -2.7954    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0642   -0.6011    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311   -0.4974    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1581    0.8278    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    1.0028    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -0.1111    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272    0.0845    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281   -1.0398    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -0.8914    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -2.0600    2.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7708   -2.7845    3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -1.8614    1.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9054   -1.1244    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.2476    2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.1423    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.1695    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    1.2417    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.6310    2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    2.0910    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    2.2485    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0842    3.6196   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    3.4951   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.6835   -1.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1263    3.5862   -2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.6098   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.5098   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590    0.2132   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    1.1531   -2.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2777    1.9952   -0.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3386    2.8926   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    2.0960    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196    1.2516   -0.9424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7181    2.1371   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    0.4137   -1.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6367   -0.7113   -2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4188   -1.1696   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0154    0.1725   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4582    0.2693   -0.7329 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0930    1.5322   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2701   -0.8743   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7280   -0.6225   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5070   -1.7745    0.0558 C   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 (5R,6R,7E,9E,11Z,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid	Generator

Chemical Formula

C₄₇H₇₆O₅

Average Molecular Weight

721.12

Monoisotopic Molecular Weight

720.569275547

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 (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

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 (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

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

InChI Identifier

InChI=1S/C47H76O5/c1-7-8-13-20-37(48)21-14-11-9-10-12-15-22-43(49)44(50)23-17-24-45(51)52-38-29-31-46(5)36(33-38)25-26-39-41-28-27-40(35(4)19-16-18-34(2)3)47(41,6)32-30-42(39)46/h9-12,14-15,21-22,25,34-35,37-44,48-50H,7-8,13,16-20,23-24,26-33H2,1-6H3/b11-9-,12-10+,21-14+,22-15+/t35-,37-,38+,39+,40-,41+,42+,43-,44-,46+,47-/m1/s1

InChI Key

IXNNTDPJOKTSEC-KGLPNVGLSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Health effect

Cancer

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (HMDB: HMDB0290221)

Atherosclerosis (HMDB: HMDB0290221)

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	8.83	ALOGPS
logP	10.83	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	221.47 m³·mol⁻¹	ChemAxon
Polarizability	90.99 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]+	273.082	32859911
AllCCS	[M+H-H2O]+	272.84	32859911
AllCCS	[M+Na]+	273.329	32859911
AllCCS	[M+NH4]+	273.278	32859911
AllCCS	[M-H]-	237.505	32859911
AllCCS	[M+Na-2H]-	244.301	32859911
AllCCS	[M+HCOO]-	251.808	32859911
DeepCCS	[M-2H]-	293.899	30932474
DeepCCS	[M+Na]+	267.704	30932474

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(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 10V, Positive-QTOF	splash10-000i-1001019400-9dee64c61386e6f8a614	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 20V, Positive-QTOF	splash10-000i-9611047400-4b963c3dc3aa967bfa13	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 40V, Positive-QTOF	splash10-052u-8903100000-c1595712be331512d487	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 10V, Negative-QTOF	splash10-014i-0030010900-c20342a89fb0654a7671	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 20V, Negative-QTOF	splash10-014r-0639120600-0200f8b8d7f52e08bd5a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 40V, Negative-QTOF	splash10-014i-1927000400-6997f8d8ba82d0833191	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(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) (HMDB0290221)

MOL for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D MOL for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D SDF for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D-SDF for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

PDB for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D PDB for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

SMILES for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

INCHI for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Structure for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D Structure for HMDB0290221 (CE(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra