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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 02:04:40 UTC

Update Date

2022-11-30 20:07:03 UTC

HMDB ID

HMDB0290202

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(20:3(8Z,11Z,14Z)-O(5,6))

Description

CE(20:3(8Z,11Z,14Z)-O(5,6)) 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(20:3(8Z,11Z,14Z)-O(5,6)) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.

Structure

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

CE(20:3(8Z,11Z,14Z)-O(5,6))
  Mrv1652309162104052D          

 54 58  0  0  1  0            999 V2000
10000.220110001.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.083010000.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9417 9998.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7955 9998.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.507810000.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.2201 9998.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7955 9998.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5100 9998.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3693 9999.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6548 9999.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6548 9998.5642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.3693 9998.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0838 9998.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0838 9999.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.508110001.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.793710000.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7937 9999.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.5081 9999.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.966810000.9052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.253710002.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.828110000.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.541610002.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.828210001.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.112210002.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.396710001.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.683010002.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.967310001.7302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.822310001.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.492310000.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0073 9999.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2228 9999.8096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.222810000.6346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.2252 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2252 9999.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5111 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7969 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0828 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3686 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 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  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
 9989.4012 9998.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6871 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9729 9998.1435    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
 9985.7196 9998.1435    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  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
 9981.3239 9998.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13  7  2  0  0  0  0
 14  2  1  1  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17  4  1  6  0  0  0
 17 14  1  0  0  0  0
 18  5  1  1  0  0  0
 18 31  1  0  0  0  0
 19 28  1  6  0  0  0
 19 29  1  0  0  0  0
 19 32  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  6  0  0  0
 27 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31  6  1  6  0  0  0
 32 31  1  0  0  0  0
 32  1  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  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  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0290202
     RDKit          3D
CE(20:3(8Z,11Z,14Z)-O(5,6))
126130  0  0  0  0  0  0  0  0999 V2000
   15.8308    2.6619    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    2.3224    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499    1.9100    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9677    1.5491    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5839    0.3758   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6588   -0.8010    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0593   -1.9210    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2147   -2.2332   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8714   -2.5521   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471   -1.9477   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813   -0.8019   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1457    0.4373   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438    1.0147   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472    0.4668   -2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.1595   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -0.3944   -3.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.2058   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -1.4676   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -2.9349   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -3.2036   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -2.5182   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.9913   -1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -2.3739    0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.7201    0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9827   -2.3915    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -1.9076    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.4707    1.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2964    0.2499    2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.1297    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    0.9524   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    1.4061   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    1.0444    0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5245   -0.3913    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6500   -1.0768    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0247   -0.7652    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513    0.7259    0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9493    1.4553    1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323    1.0861   -0.5867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5879    2.3809   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0513    2.0461   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4383    1.0473   -0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6635    1.5962    0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4884    2.9036    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3877    0.6368    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8737   -0.6058    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8707   -0.6135   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2330   -0.1106   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3978    1.3198    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0736   -1.0393    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -0.3255    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8604    2.2821    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2776    2.1154    3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7193    3.7300    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2179    3.1729    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7078    1.4676    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7452    1.0802    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2240    2.7537    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356    1.2621    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8478    2.4314   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0576    0.1844   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272    0.6768   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2509   -0.7286    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623   -2.7510    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499   -3.2335   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3109   -1.5740   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021   -3.3995    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7853   -2.2762   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801   -1.0610   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654   -0.5150   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    0.9070   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697    1.9447   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -0.3819   -3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    1.3006   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    1.0149   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -2.0435   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -1.1970   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.8222   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -3.2950   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -3.4872   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -2.8924    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.2973    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.4070   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -2.0969   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -3.4941    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -2.6082    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -1.8866    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -0.1062    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.0550    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    1.3490    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    1.3639   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    2.5282   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    0.9937   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    1.7611    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.9343   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -1.0423    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -2.1881    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -1.1998    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2539   -1.2639   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449    0.9425    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6907    1.3646    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5926    2.5063    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576    0.3205   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    2.5746   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    3.2391   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6760    2.9377   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0594    1.5953   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

CE(20:3(8Z,11Z,14Z)-O(5,6))
  Mrv1652309162104052D          

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M  END
> <DATABASE_ID>
HMDB0290202

> <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)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-43-44(50-43)24-20-25-45(48)49-38-30-32-46(5)37(34-38)26-27-39-41-29-28-40(36(4)22-19-21-35(2)3)47(41,6)33-31-42(39)46/h11-12,14-15,17-18,26,35-36,38-44H,7-10,13,16,19-25,27-34H2,1-6H3/b12-11-,15-14-,18-17-/t36-,38+,39+,40-,41+,42+,43?,44?,46+,47-/m1/s1

> <INCHI_KEY>
LIOLYMXUIDHTMI-ANVJGQCKSA-N

> <FORMULA>
C47H76O3

> <MOLECULAR_WEIGHT>
689.122

> <EXACT_MASS>
688.579446307

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.4783134572439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoate

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
13.426534061333337

> <ALOGPS_LOGS>
-8.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204196193430448

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
215.48259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290202
     RDKit          3D
CE(20:3(8Z,11Z,14Z)-O(5,6))
126130  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CE(20:3(8Z,11Z,14Z)-O(5,6))                       
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  C   UNK     0    8649.7558663.972   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8648.4228663.201   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8646.8828663.201   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8645.5498663.972   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8644.2168663.201   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    8640.0108663.201   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  C   UNK     0    8634.4718663.972   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8633.1388663.201   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    8631.8058663.972   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   40                                                       
CONECT   40   38   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   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                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0290202
HETATM    1  C1  UNL     1      15.831   2.662   2.418  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.156   2.322   1.082  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.750   1.910   1.362  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.968   1.549   0.146  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.584   0.376  -0.615  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.659  -0.801   0.273  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.059  -1.921   0.017  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.215  -2.233  -1.170  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.871  -2.552  -0.669  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.747  -1.948  -0.952  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.681  -0.802  -1.865  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.146   0.437  -1.261  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.044   1.015  -1.682  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.247   0.467  -2.792  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.837   0.160  -2.264  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.987  -0.394  -3.219  1.00  0.00           O  
HETATM   17  C16 UNL     1       5.370  -1.206  -2.127  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.271  -1.468  -1.092  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.917  -2.935  -1.064  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.826  -3.204  -0.050  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.564  -2.518  -0.367  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.472  -1.991  -1.514  1.00  0.00           O  
HETATM   23  O3  UNL     1       0.468  -2.374   0.422  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.683  -1.720   0.042  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.983  -2.391   0.212  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.792  -1.908   1.426  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.254  -0.471   1.183  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.296   0.250   2.504  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.164   0.130   0.339  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.428   0.952  -0.626  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.785   1.406  -1.028  1.00  0.00           C  
HETATM   32  C29 UNL     1      -4.782   1.044   0.053  1.00  0.00           C  
HETATM   33  C30 UNL     1      -4.524  -0.391   0.422  1.00  0.00           C  
HETATM   34  C31 UNL     1      -5.650  -1.077   1.096  1.00  0.00           C  
HETATM   35  C32 UNL     1      -7.025  -0.765   0.627  1.00  0.00           C  
HETATM   36  C33 UNL     1      -7.251   0.726   0.410  1.00  0.00           C  
HETATM   37  C34 UNL     1      -6.949   1.455   1.658  1.00  0.00           C  
HETATM   38  C35 UNL     1      -6.132   1.086  -0.587  1.00  0.00           C  
HETATM   39  C36 UNL     1      -6.588   2.381  -1.129  1.00  0.00           C  
HETATM   40  C37 UNL     1      -8.051   2.046  -1.461  1.00  0.00           C  
HETATM   41  C38 UNL     1      -8.438   1.047  -0.359  1.00  0.00           C  
HETATM   42  C39 UNL     1      -9.663   1.596   0.278  1.00  0.00           C  
HETATM   43  C40 UNL     1      -9.488   2.904   0.984  1.00  0.00           C  
HETATM   44  C41 UNL     1     -10.388   0.637   1.181  1.00  0.00           C  
HETATM   45  C42 UNL     1     -10.874  -0.606   0.579  1.00  0.00           C  
HETATM   46  C43 UNL     1     -11.871  -0.614  -0.489  1.00  0.00           C  
HETATM   47  C44 UNL     1     -13.233  -0.111  -0.255  1.00  0.00           C  
HETATM   48  C45 UNL     1     -13.398   1.320   0.161  1.00  0.00           C  
HETATM   49  C46 UNL     1     -14.074  -1.039   0.615  1.00  0.00           C  
HETATM   50  C47 UNL     1      -0.797  -0.326   0.717  1.00  0.00           C  
HETATM   51  H1  UNL     1      16.860   2.282   2.399  1.00  0.00           H  
HETATM   52  H2  UNL     1      15.278   2.115   3.238  1.00  0.00           H  
HETATM   53  H3  UNL     1      15.719   3.730   2.609  1.00  0.00           H  
HETATM   54  H4  UNL     1      15.218   3.173   0.377  1.00  0.00           H  
HETATM   55  H5  UNL     1      15.708   1.468   0.599  1.00  0.00           H  
HETATM   56  H6  UNL     1      13.745   1.080   2.113  1.00  0.00           H  
HETATM   57  H7  UNL     1      13.224   2.754   1.867  1.00  0.00           H  
HETATM   58  H8  UNL     1      11.936   1.262   0.483  1.00  0.00           H  
HETATM   59  H9  UNL     1      12.848   2.431  -0.501  1.00  0.00           H  
HETATM   60  H10 UNL     1      13.058   0.184  -1.547  1.00  0.00           H  
HETATM   61  H11 UNL     1      14.627   0.677  -0.888  1.00  0.00           H  
HETATM   62  H12 UNL     1      14.251  -0.729   1.198  1.00  0.00           H  
HETATM   63  H13 UNL     1      13.162  -2.751   0.734  1.00  0.00           H  
HETATM   64  H14 UNL     1      12.650  -3.234  -1.543  1.00  0.00           H  
HETATM   65  H15 UNL     1      12.311  -1.574  -2.011  1.00  0.00           H  
HETATM   66  H16 UNL     1      10.802  -3.400   0.026  1.00  0.00           H  
HETATM   67  H17 UNL     1       8.785  -2.276  -0.511  1.00  0.00           H  
HETATM   68  H18 UNL     1       9.280  -1.061  -2.851  1.00  0.00           H  
HETATM   69  H19 UNL     1      10.765  -0.515  -2.111  1.00  0.00           H  
HETATM   70  H20 UNL     1       9.685   0.907  -0.419  1.00  0.00           H  
HETATM   71  H21 UNL     1       7.670   1.945  -1.211  1.00  0.00           H  
HETATM   72  H22 UNL     1       7.633  -0.382  -3.328  1.00  0.00           H  
HETATM   73  H23 UNL     1       7.131   1.301  -3.548  1.00  0.00           H  
HETATM   74  H24 UNL     1       5.438   1.015  -1.670  1.00  0.00           H  
HETATM   75  H25 UNL     1       6.036  -2.044  -2.344  1.00  0.00           H  
HETATM   76  H26 UNL     1       4.750  -1.197  -0.106  1.00  0.00           H  
HETATM   77  H27 UNL     1       3.412  -0.822  -1.272  1.00  0.00           H  
HETATM   78  H28 UNL     1       3.589  -3.295  -2.045  1.00  0.00           H  
HETATM   79  H29 UNL     1       4.841  -3.487  -0.765  1.00  0.00           H  
HETATM   80  H30 UNL     1       3.203  -2.892   0.970  1.00  0.00           H  
HETATM   81  H31 UNL     1       2.666  -4.297   0.032  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.529  -1.407  -1.040  1.00  0.00           H  
HETATM   83  H33 UNL     1      -2.635  -2.097  -0.662  1.00  0.00           H  
HETATM   84  H34 UNL     1      -1.955  -3.494   0.178  1.00  0.00           H  
HETATM   85  H35 UNL     1      -3.635  -2.608   1.541  1.00  0.00           H  
HETATM   86  H36 UNL     1      -2.195  -1.887   2.338  1.00  0.00           H  
HETATM   87  H37 UNL     1      -4.102  -0.106   3.158  1.00  0.00           H  
HETATM   88  H38 UNL     1      -2.340   0.055   3.058  1.00  0.00           H  
HETATM   89  H39 UNL     1      -3.328   1.349   2.351  1.00  0.00           H  
HETATM   90  H40 UNL     1      -1.588   1.364  -1.213  1.00  0.00           H  
HETATM   91  H41 UNL     1      -3.717   2.528  -1.121  1.00  0.00           H  
HETATM   92  H42 UNL     1      -4.082   0.994  -2.016  1.00  0.00           H  
HETATM   93  H43 UNL     1      -4.643   1.761   0.862  1.00  0.00           H  
HETATM   94  H44 UNL     1      -4.351  -0.934  -0.559  1.00  0.00           H  
HETATM   95  H45 UNL     1      -5.614  -1.042   2.225  1.00  0.00           H  
HETATM   96  H46 UNL     1      -5.516  -2.188   0.899  1.00  0.00           H  
HETATM   97  H47 UNL     1      -7.746  -1.200   1.346  1.00  0.00           H  
HETATM   98  H48 UNL     1      -7.254  -1.264  -0.348  1.00  0.00           H  
HETATM   99  H49 UNL     1      -6.045   0.942   2.110  1.00  0.00           H  
HETATM  100  H50 UNL     1      -7.691   1.365   2.476  1.00  0.00           H  
HETATM  101  H51 UNL     1      -6.593   2.506   1.513  1.00  0.00           H  
HETATM  102  H52 UNL     1      -6.158   0.320  -1.372  1.00  0.00           H  
HETATM  103  H53 UNL     1      -6.062   2.575  -2.110  1.00  0.00           H  
HETATM  104  H54 UNL     1      -6.486   3.239  -0.464  1.00  0.00           H  
HETATM  105  H55 UNL     1      -8.676   2.938  -1.472  1.00  0.00           H  
HETATM  106  H56 UNL     1      -8.059   1.595  -2.455  1.00  0.00           H  
HETATM  107  H57 UNL     1      -8.770   0.123  -0.920  1.00  0.00           H  
HETATM  108  H58 UNL     1     -10.346   1.788  -0.576  1.00  0.00           H  
HETATM  109  H59 UNL     1      -9.534   2.828   2.100  1.00  0.00           H  
HETATM  110  H60 UNL     1      -8.598   3.480   0.641  1.00  0.00           H  
HETATM  111  H61 UNL     1     -10.360   3.589   0.750  1.00  0.00           H  
HETATM  112  H62 UNL     1      -9.796   0.345   2.091  1.00  0.00           H  
HETATM  113  H63 UNL     1     -11.233   1.235   1.627  1.00  0.00           H  
HETATM  114  H64 UNL     1     -11.240  -1.264   1.406  1.00  0.00           H  
HETATM  115  H65 UNL     1      -9.973  -1.169   0.191  1.00  0.00           H  
HETATM  116  H66 UNL     1     -11.986  -1.708  -0.789  1.00  0.00           H  
HETATM  117  H67 UNL     1     -11.511  -0.162  -1.457  1.00  0.00           H  
HETATM  118  H68 UNL     1     -13.761  -0.173  -1.264  1.00  0.00           H  
HETATM  119  H69 UNL     1     -13.562   1.432   1.257  1.00  0.00           H  
HETATM  120  H70 UNL     1     -12.624   1.966  -0.262  1.00  0.00           H  
HETATM  121  H71 UNL     1     -14.363   1.755  -0.269  1.00  0.00           H  
HETATM  122  H72 UNL     1     -13.836  -0.935   1.697  1.00  0.00           H  
HETATM  123  H73 UNL     1     -13.990  -2.071   0.252  1.00  0.00           H  
HETATM  124  H74 UNL     1     -15.149  -0.758   0.522  1.00  0.00           H  
HETATM  125  H75 UNL     1      -0.062   0.356   0.290  1.00  0.00           H  
HETATM  126  H76 UNL     1      -0.697  -0.443   1.813  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7    7   62
CONECT    7    8   63
CONECT    8    9   64   65
CONECT    9   10   10   66
CONECT   10   11   67
CONECT   11   12   68   69
CONECT   12   13   13   70
CONECT   13   14   71
CONECT   14   15   72   73
CONECT   15   16   17   74
CONECT   16   17
CONECT   17   18   75
CONECT   18   19   76   77
CONECT   19   20   78   79
CONECT   20   21   80   81
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   50   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   29   33
CONECT   28   87   88   89
CONECT   29   30   30   50
CONECT   30   31   90
CONECT   31   32   91   92
CONECT   32   33   38   93
CONECT   33   34   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   38   41
CONECT   37   99  100  101
CONECT   38   39  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107
CONECT   42   43   44  108
CONECT   43  109  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46   47  116  117
CONECT   47   48   49  118
CONECT   48  119  120  121
CONECT   49  122  123  124
CONECT   50  125  126
END

HMDB0290202
     RDKit          3D
CE(20:3(8Z,11Z,14Z)-O(5,6))
126130  0  0  0  0  0  0  0  0999 V2000
   15.8308    2.6619    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    2.3224    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499    1.9100    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9677    1.5491    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5839    0.3758   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6588   -0.8010    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0593   -1.9210    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2147   -2.2332   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8714   -2.5521   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471   -1.9477   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813   -0.8019   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1457    0.4373   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438    1.0147   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472    0.4668   -2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.1595   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -0.3944   -3.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.2058   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -1.4676   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -2.9349   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -3.2036   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -2.5182   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.9913   -1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -2.3739    0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.7201    0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9827   -2.3915    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -1.9076    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.4707    1.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2964    0.2499    2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.1297    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    0.9524   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    1.4061   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    1.0444    0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5245   -0.3913    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6500   -1.0768    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0247   -0.7652    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513    0.7259    0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9493    1.4553    1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323    1.0861   -0.5867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5879    2.3809   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0513    2.0461   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4383    1.0473   -0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6635    1.5962    0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4884    2.9036    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3877    0.6368    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8737   -0.6058    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8707   -0.6135   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2330   -0.1106   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3978    1.3198    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0736   -1.0393    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -0.3255    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8604    2.2821    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2776    2.1154    3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7193    3.7300    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2179    3.1729    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7078    1.4676    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7452    1.0802    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2240    2.7537    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356    1.2621    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8478    2.4314   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0576    0.1844   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272    0.6768   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2509   -0.7286    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623   -2.7510    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499   -3.2335   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3109   -1.5740   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021   -3.3995    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7853   -2.2762   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801   -1.0610   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654   -0.5150   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    0.9070   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697    1.9447   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -0.3819   -3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    1.3006   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    1.0149   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -2.0435   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -1.1970   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.8222   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -3.2950   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -3.4872   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -2.8924    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.2973    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6349   -2.0969   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1954   -1.8866    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1576    0.3205   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    2.5746   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    3.2391   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6760    2.9377   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0594    1.5953   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7697    0.1231   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3458    1.7882   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5343    2.8280    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5979    3.4801    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3604    3.5889    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7955    0.3446    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2329    1.2351    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2403   -1.2645    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9732   -1.1685    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9862   -1.7083   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5113   -0.1615   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7614   -0.1731   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5616    1.4323    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6238    1.9656   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3635    1.7552   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8357   -0.9351    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9904   -2.0710    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1492   -0.7584    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    0.3561    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -0.4427    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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 4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid	HMDB

Chemical Formula

C₄₇H₇₆O₃

Average Molecular Weight

689.122

Monoisotopic Molecular Weight

688.579446307

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 4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoate

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 4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoate

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)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C47H76O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-43-44(50-43)24-20-25-45(48)49-38-30-32-46(5)37(34-38)26-27-39-41-29-28-40(36(4)22-19-21-35(2)3)47(41,6)33-31-42(39)46/h11-12,14-15,17-18,26,35-36,38-44H,7-10,13,16,19-25,27-34H2,1-6H3/b12-11-,15-14-,18-17-/t36-,38+,39+,40-,41+,42+,43?,44?,46+,47-/m1/s1

InChI Key

LIOLYMXUIDHTMI-ANVJGQCKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 5318997)

Source

Endogenous

Endogenous (HMDB: HMDB0290202)

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	10.01	ALOGPS
logP	13.43	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	215.48 m³·mol⁻¹	ChemAxon
Polarizability	88.48 Å³	ChemAxon
Number of Rings	5	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]+	270.7	32859911
AllCCS	[M+H-H2O]+	270.406	32859911
AllCCS	[M+Na]+	271.01	32859911
AllCCS	[M+NH4]+	270.945	32859911
AllCCS	[M-H]-	230.175	32859911
AllCCS	[M+Na-2H]-	236.633	32859911
AllCCS	[M+HCOO]-	243.783	32859911
DeepCCS	[M-2H]-	292.626	30932474
DeepCCS	[M+Na]+	266.917	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.	6.91 minutes	32390414
Predicted by Siyang on May 30, 2022	49.3467 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6000.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1393.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	549.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	708.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1338.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2464.0 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	1629.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4344.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1360.1 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	3915.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1630.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1040.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	660.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1240.1 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	11.7 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(20:3(8Z,11Z,14Z)-O(5,6)) 10V, Positive-QTOF	splash10-000i-4101019000-1ee1d43e1568e51f3f80	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:3(8Z,11Z,14Z)-O(5,6)) 20V, Positive-QTOF	splash10-0ab9-8122129000-0b37af4980578f9b0587	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:3(8Z,11Z,14Z)-O(5,6)) 40V, Positive-QTOF	splash10-0a6r-9331120000-d321c73af8413688004a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:3(8Z,11Z,14Z)-O(5,6)) 10V, Negative-QTOF	splash10-000i-0000009000-e9ceecc1f064fe63b1be	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:3(8Z,11Z,14Z)-O(5,6)) 20V, Negative-QTOF	splash10-000i-0002009000-feab4ad5bcd53554d51a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:3(8Z,11Z,14Z)-O(5,6)) 40V, Negative-QTOF	splash10-00g0-8943006000-7a18cc27952f4ab35ca3	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

156997799

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(20:3(8Z,11Z,14Z)-O(5,6)) (HMDB0290202)

MOL for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

3D MOL for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

3D SDF for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

3D-SDF for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

PDB for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

3D PDB for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

SMILES for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

INCHI for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

Structure for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

3D Structure for HMDB0290202 (CE(20:3(8Z,11Z,14Z)-O(5,6)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra