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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-09-06 10:13:29 UTC

Update Date

2022-03-07 02:49:32 UTC

HMDB ID

HMDB0006734

Secondary Accession Numbers

HMDB06734

Metabolite Identification

Common Name

CE(20:2(6Z,9Z))

Description

Cholesteryl eicosadienoic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl eicosadienoic acid has been found in triglycerides-rich cells such as monocyte-derived macrophages. (PMID: 9162758 ).

Structure

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


  Mrv0541 02231220502D          

 49 52  0  0  1  0            999 V2000
   16.4404   -8.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8900   -5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8900   -6.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1755   -6.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4610   -6.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6707   -5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1755   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7102   -6.9211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6707   -6.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4610   -5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1522   -6.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1888   -7.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9270   -4.6423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8900   -4.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7035   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9455   -6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4478   -8.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7166   -6.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9318   -8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1634   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7344   -4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1566   -7.7865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3761   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9907   -3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7979   -3.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0542   -2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5033   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8616   -2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4392   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1537   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5826   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2970   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0115   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7259   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7259   -6.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48  1  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

HMDB0006734
     RDKit          3D
CE(20:2(6Z,9Z))
129132  0  0  0  0  0  0  0  0999 V2000
   15.3024   -2.4691    3.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   -2.4856    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4584   -1.0901    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2759   -0.2978    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9717   -0.8462    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8766   -0.9422   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0243   -0.3065   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9807    0.6332   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    1.0545    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6340    0.8711    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945    0.2097    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    1.1660    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    0.5154    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    0.0270   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   -0.5697   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    0.4629   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.5929   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    2.7377   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    2.4406   -3.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.5080   -3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    0.3916   -3.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.7571   -2.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    0.7972   -1.6885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6597    0.3299   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.4395    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.0943   -0.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2363    1.4632    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    0.2765   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -0.4364   -2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -1.5430   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -1.2199   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   -0.8314    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -0.4430    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4898   -0.9383    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1952   -0.2236    0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1348    1.2744    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978   -0.2855   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350   -0.8806   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6764   -0.4160   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5610   -0.5273    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2914   -1.7250    0.5598 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6844   -1.8487    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3136   -1.8373    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8154   -0.8304    2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1180   -0.3041    3.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0799    0.3440    2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6650    1.5525    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1725   -0.4399    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.3296   -2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8620   -3.3315    3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532   -2.5545    3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371   -1.5343    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3853   -2.9758    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6418   -3.1421    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6575   -1.1024   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3597   -0.6185    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830    0.8033    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2545   -0.2782    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513   -1.9710    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0832   -0.5613    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5880   -1.6186   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   -0.5333   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164    0.2047   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    1.5532   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748    1.5957    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875    1.2457    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -0.2689   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213   -0.6355    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    2.0265   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    1.5646    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    1.3044    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -0.3281    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724    0.7853   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.8205   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163   -1.3835   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.9065   -2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.0976   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.8180   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    2.0432   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    1.1806   -3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    3.2849   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    3.4913   -3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    2.1115   -4.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    3.4069   -3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -0.1089   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.1908    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -0.3236   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -1.4594   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -0.5725    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    1.9603    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4158    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    2.1525    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -0.2335   -3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459   -2.4635   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -1.6003   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -2.2001   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -1.8014    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   -0.8781    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    0.6441    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -0.6141    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152   -2.0125    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157    1.6771    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494    1.7922    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    1.3237    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.7018   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1250   -0.5004   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2246   -1.9834   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4254   -1.1124   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8445    0.6325   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2059    0.3504    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7821   -2.6792    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2812   -2.3687    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7125   -2.5628   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220502D          

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M  END
> <DATABASE_ID>
HMDB0006734

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11-,15-14-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <INCHI_KEY>
REFJKOQDWJELKE-NJJZEKHRSA-N

> <FORMULA>
C47H80O2

> <MOLECULAR_WEIGHT>
677.1369

> <EXACT_MASS>
676.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
90.34544033970715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.71

> <JCHEM_LOGP>
15.088374279666668

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
214.8451

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006734
     RDKit          3D
CE(20:2(6Z,9Z))
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   16.3597   -0.6185    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830    0.8033    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2545   -0.2782    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513   -1.9710    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0832   -0.5613    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5880   -1.6186   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   -0.5333   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164    0.2047   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    1.5532   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748    1.5957    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875    1.2457    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -0.2689   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4064    2.0265   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    1.5646    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    1.3044    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5724    0.7853   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.8205   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163   -1.3835   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.9065   -2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.0976   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.8180   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    2.0432   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    1.1806   -3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    3.2849   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    3.4913   -3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    2.1115   -4.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    3.4069   -3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -0.1089   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.1908    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -0.3236   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -1.4594   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -0.5725    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    1.9603    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4158    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    2.1525    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -0.2335   -3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459   -2.4635   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -1.6003   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -2.2001   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -1.8014    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   -0.8781    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    0.6441    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -0.6141    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152   -2.0125    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157    1.6771    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494    1.7922    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    1.3237    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.7018   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1250   -0.5004   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2246   -1.9834   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4254   -1.1124   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8445    0.6325   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2059    0.3504    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7821   -2.6792    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2812   -2.3687    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7125   -2.5628   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1363   -0.8975   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0904   -2.7422    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4123   -2.3883    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1367    0.1400    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3867   -1.1446    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0499    0.3182    4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7228   -1.1976    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5894    2.1923    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3492    1.3387    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9496    2.1719    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2160   -0.1072    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1448   -0.3130    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0513   -1.5156    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    2.2976   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    1.4783   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      30.689 -15.300   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      38.995 -10.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.995 -12.139   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.661 -12.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.327 -12.139   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.452 -10.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.661  -9.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.926 -12.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.452 -12.608   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.327 -10.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.351 -11.369   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.686 -14.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.930  -8.666   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.995  -9.059   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.913 -14.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.498 -12.051   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.303 -15.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.938 -11.379   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.473 -15.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.038 -12.864   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.438  -8.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.026 -14.535   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.902  -7.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.916  -6.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.423  -6.567   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.901  -5.103   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.873  -3.956   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.408  -4.785   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.016 -15.300   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.349 -14.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.683 -15.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.017 -14.530   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.351 -15.300   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.684 -14.530   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.018 -14.530   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.351 -15.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.685 -14.530   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.019 -14.530   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.352 -15.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.686 -14.530   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.020 -15.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.353 -14.530   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.687 -15.300   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.021 -14.530   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.354 -15.300   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.688 -14.530   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.021 -15.300   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.355 -14.530   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      29.355 -12.990   0.000  0.00  0.00           O+0
CONECT    1   22   48                                                       
CONECT    2    3    6    7   14                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    8   10                                                  
CONECT    6    2   11   13                                                  
CONECT    7    2   10                                                       
CONECT    8    5   15   16   18                                             
CONECT    9    3   11                                                       
CONECT   10    5    7                                                       
CONECT   11    6    9                                                       
CONECT   12    4   17                                                       
CONECT   13    6   21   23                                                  
CONECT   14    2                                                            
CONECT   15    8   17   19                                                  
CONECT   16    8   20                                                       
CONECT   17   12   15                                                       
CONECT   18    8                                                            
CONECT   19   15   22                                                       
CONECT   20   16   22                                                       
CONECT   21   13   24                                                       
CONECT   22    1   19   20                                                  
CONECT   23   13                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   30                                                            
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    1   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

COMPND    HMDB0006734
HETATM    1  C1  UNL     1      15.302  -2.469   3.051  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.390  -2.486   1.539  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.458  -1.090   1.010  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.276  -0.298   1.405  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.972  -0.846   0.910  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.877  -0.942  -0.547  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.024  -0.306  -1.306  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.981   0.633  -0.970  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.744   1.054   0.386  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.634   0.871   1.033  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.395   0.210   0.547  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.227   1.166   0.574  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.966   0.515   0.101  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.124   0.027  -1.306  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.867  -0.570  -1.830  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.732   0.463  -1.841  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.169   1.593  -2.684  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.257   2.738  -2.913  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.035   2.441  -3.658  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.040   1.508  -3.170  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.880   0.392  -3.739  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.204   1.757  -2.080  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.761   0.797  -1.689  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.660   0.330  -0.292  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.784  -0.439   0.286  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.177   0.094  -0.072  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.236   1.463   0.557  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.093   0.276  -1.559  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.745  -0.436  -2.435  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.670  -1.543  -2.073  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.253  -1.220  -0.719  1.00  0.00           C  
HETATM   32  C30 UNL     1      -4.272  -0.831   0.325  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.036  -0.443   1.560  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.490  -0.938   1.494  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.195  -0.224   0.398  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.135   1.274   0.803  1.00  0.00           C  
HETATM   37  C35 UNL     1      -6.398  -0.285  -0.907  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.335  -0.881  -1.939  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.676  -0.416  -1.444  1.00  0.00           C  
HETATM   40  C38 UNL     1      -8.561  -0.527   0.058  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.291  -1.725   0.560  1.00  0.00           C  
HETATM   42  C40 UNL     1     -10.684  -1.849   0.012  1.00  0.00           C  
HETATM   43  C41 UNL     1      -9.314  -1.837   2.043  1.00  0.00           C  
HETATM   44  C42 UNL     1      -9.815  -0.830   2.932  1.00  0.00           C  
HETATM   45  C43 UNL     1     -11.118  -0.304   3.215  1.00  0.00           C  
HETATM   46  C44 UNL     1     -12.080   0.344   2.339  1.00  0.00           C  
HETATM   47  C45 UNL     1     -11.665   1.553   1.569  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.173  -0.440   1.713  1.00  0.00           C  
HETATM   49  C47 UNL     1      -2.166   1.330  -2.012  1.00  0.00           C  
HETATM   50  H1  UNL     1      15.862  -3.332   3.436  1.00  0.00           H  
HETATM   51  H2  UNL     1      14.253  -2.554   3.408  1.00  0.00           H  
HETATM   52  H3  UNL     1      15.737  -1.534   3.446  1.00  0.00           H  
HETATM   53  H4  UNL     1      16.385  -2.976   1.279  1.00  0.00           H  
HETATM   54  H5  UNL     1      14.642  -3.142   1.103  1.00  0.00           H  
HETATM   55  H6  UNL     1      15.657  -1.102  -0.083  1.00  0.00           H  
HETATM   56  H7  UNL     1      16.360  -0.618   1.489  1.00  0.00           H  
HETATM   57  H8  UNL     1      14.383   0.803   1.162  1.00  0.00           H  
HETATM   58  H9  UNL     1      14.255  -0.278   2.536  1.00  0.00           H  
HETATM   59  H10 UNL     1      13.051  -1.971   1.227  1.00  0.00           H  
HETATM   60  H11 UNL     1      12.083  -0.561   1.469  1.00  0.00           H  
HETATM   61  H12 UNL     1      13.588  -1.619  -1.095  1.00  0.00           H  
HETATM   62  H13 UNL     1      12.125  -0.533  -2.403  1.00  0.00           H  
HETATM   63  H14 UNL     1      10.016   0.205  -1.384  1.00  0.00           H  
HETATM   64  H15 UNL     1      11.080   1.553  -1.676  1.00  0.00           H  
HETATM   65  H16 UNL     1      11.575   1.596   0.899  1.00  0.00           H  
HETATM   66  H17 UNL     1       9.587   1.246   2.073  1.00  0.00           H  
HETATM   67  H18 UNL     1       8.455  -0.269  -0.412  1.00  0.00           H  
HETATM   68  H19 UNL     1       8.221  -0.635   1.288  1.00  0.00           H  
HETATM   69  H20 UNL     1       7.406   2.026  -0.141  1.00  0.00           H  
HETATM   70  H21 UNL     1       7.125   1.565   1.613  1.00  0.00           H  
HETATM   71  H22 UNL     1       5.182   1.304   0.125  1.00  0.00           H  
HETATM   72  H23 UNL     1       5.711  -0.328   0.785  1.00  0.00           H  
HETATM   73  H24 UNL     1       6.572   0.785  -1.961  1.00  0.00           H  
HETATM   74  H25 UNL     1       6.880  -0.820  -1.333  1.00  0.00           H  
HETATM   75  H26 UNL     1       4.516  -1.384  -1.161  1.00  0.00           H  
HETATM   76  H27 UNL     1       4.987  -0.906  -2.876  1.00  0.00           H  
HETATM   77  H28 UNL     1       2.858  -0.098  -2.163  1.00  0.00           H  
HETATM   78  H29 UNL     1       3.494   0.818  -0.809  1.00  0.00           H  
HETATM   79  H30 UNL     1       5.119   2.043  -2.273  1.00  0.00           H  
HETATM   80  H31 UNL     1       4.407   1.181  -3.724  1.00  0.00           H  
HETATM   81  H32 UNL     1       3.023   3.285  -1.946  1.00  0.00           H  
HETATM   82  H33 UNL     1       3.868   3.491  -3.531  1.00  0.00           H  
HETATM   83  H34 UNL     1       2.302   2.112  -4.731  1.00  0.00           H  
HETATM   84  H35 UNL     1       1.445   3.407  -3.890  1.00  0.00           H  
HETATM   85  H36 UNL     1      -0.685  -0.109  -2.366  1.00  0.00           H  
HETATM   86  H37 UNL     1      -0.425   1.191   0.373  1.00  0.00           H  
HETATM   87  H38 UNL     1       0.282  -0.324  -0.154  1.00  0.00           H  
HETATM   88  H39 UNL     1      -1.758  -1.459  -0.157  1.00  0.00           H  
HETATM   89  H40 UNL     1      -1.672  -0.572   1.365  1.00  0.00           H  
HETATM   90  H41 UNL     1      -2.225   1.960   0.441  1.00  0.00           H  
HETATM   91  H42 UNL     1      -3.334   1.416   1.682  1.00  0.00           H  
HETATM   92  H43 UNL     1      -3.932   2.153   0.078  1.00  0.00           H  
HETATM   93  H44 UNL     1      -3.625  -0.234  -3.515  1.00  0.00           H  
HETATM   94  H45 UNL     1      -4.046  -2.464  -2.049  1.00  0.00           H  
HETATM   95  H46 UNL     1      -5.459  -1.600  -2.816  1.00  0.00           H  
HETATM   96  H47 UNL     1      -5.708  -2.200  -0.378  1.00  0.00           H  
HETATM   97  H48 UNL     1      -3.744  -1.801   0.614  1.00  0.00           H  
HETATM   98  H49 UNL     1      -4.622  -0.878   2.493  1.00  0.00           H  
HETATM   99  H50 UNL     1      -5.131   0.644   1.729  1.00  0.00           H  
HETATM  100  H51 UNL     1      -6.913  -0.614   2.466  1.00  0.00           H  
HETATM  101  H52 UNL     1      -6.415  -2.013   1.447  1.00  0.00           H  
HETATM  102  H53 UNL     1      -6.216   1.677   0.378  1.00  0.00           H  
HETATM  103  H54 UNL     1      -8.049   1.792   0.431  1.00  0.00           H  
HETATM  104  H55 UNL     1      -7.109   1.324   1.888  1.00  0.00           H  
HETATM  105  H56 UNL     1      -6.114   0.702  -1.289  1.00  0.00           H  
HETATM  106  H57 UNL     1      -7.125  -0.500  -2.967  1.00  0.00           H  
HETATM  107  H58 UNL     1      -7.225  -1.983  -1.900  1.00  0.00           H  
HETATM  108  H59 UNL     1      -9.425  -1.112  -1.872  1.00  0.00           H  
HETATM  109  H60 UNL     1      -8.845   0.633  -1.759  1.00  0.00           H  
HETATM  110  H61 UNL     1      -9.206   0.350   0.444  1.00  0.00           H  
HETATM  111  H62 UNL     1      -8.782  -2.679   0.178  1.00  0.00           H  
HETATM  112  H63 UNL     1     -11.281  -2.369   0.774  1.00  0.00           H  
HETATM  113  H64 UNL     1     -10.713  -2.563  -0.870  1.00  0.00           H  
HETATM  114  H65 UNL     1     -11.136  -0.897  -0.244  1.00  0.00           H  
HETATM  115  H66 UNL     1     -10.090  -2.742   2.189  1.00  0.00           H  
HETATM  116  H67 UNL     1      -8.412  -2.388   2.446  1.00  0.00           H  
HETATM  117  H68 UNL     1      -9.137   0.140   2.844  1.00  0.00           H  
HETATM  118  H69 UNL     1      -9.387  -1.145   3.996  1.00  0.00           H  
HETATM  119  H70 UNL     1     -11.050   0.318   4.231  1.00  0.00           H  
HETATM  120  H71 UNL     1     -11.723  -1.198   3.686  1.00  0.00           H  
HETATM  121  H72 UNL     1     -12.764   0.932   3.196  1.00  0.00           H  
HETATM  122  H73 UNL     1     -12.589   2.192   1.415  1.00  0.00           H  
HETATM  123  H74 UNL     1     -11.349   1.339   0.510  1.00  0.00           H  
HETATM  124  H75 UNL     1     -10.950   2.172   2.114  1.00  0.00           H  
HETATM  125  H76 UNL     1     -14.216  -0.107   2.016  1.00  0.00           H  
HETATM  126  H77 UNL     1     -13.145  -0.313   0.615  1.00  0.00           H  
HETATM  127  H78 UNL     1     -13.051  -1.516   1.940  1.00  0.00           H  
HETATM  128  H79 UNL     1      -2.257   2.298  -1.506  1.00  0.00           H  
HETATM  129  H80 UNL     1      -2.222   1.478  -3.121  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7    7   61
CONECT    7    8   62
CONECT    8    9   63   64
CONECT    9   10   10   65
CONECT   10   11   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   77   78
CONECT   17   18   79   80
CONECT   18   19   81   82
CONECT   19   20   83   84
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   49   85
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   28   32
CONECT   27   90   91   92
CONECT   28   29   29   49
CONECT   29   30   93
CONECT   30   31   94   95
CONECT   31   32   37   96
CONECT   32   33   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36   37   40
CONECT   36  102  103  104
CONECT   37   38  105
CONECT   38   39  106  107
CONECT   39   40  108  109
CONECT   40   41  110
CONECT   41   42   43  111
CONECT   42  112  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47   48  121
CONECT   47  122  123  124
CONECT   48  125  126  127
CONECT   49  128  129
END

HMDB0006734
     RDKit          3D
CE(20:2(6Z,9Z))
129132  0  0  0  0  0  0  0  0999 V2000
   15.3024   -2.4691    3.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   -2.4856    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4584   -1.0901    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2759   -0.2978    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9717   -0.8462    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8766   -0.9422   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0243   -0.3065   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9807    0.6332   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    1.0545    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6340    0.8711    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945    0.2097    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    1.1660    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    0.5154    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    0.0270   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   -0.5697   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    0.4629   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.5929   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    2.7377   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    2.4406   -3.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.5080   -3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    0.3916   -3.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.7571   -2.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    0.7972   -1.6885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6597    0.3299   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.4395    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.0943   -0.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2363    1.4632    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    0.2765   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -0.4364   -2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -1.5430   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -1.2199   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   -0.8314    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -0.4430    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4898   -0.9383    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1952   -0.2236    0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1348    1.2744    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978   -0.2855   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350   -0.8806   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6764   -0.4160   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5610   -0.5273    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2914   -1.7250    0.5598 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6844   -1.8487    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3136   -1.8373    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8154   -0.8304    2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1180   -0.3041    3.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0799    0.3440    2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6650    1.5525    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1725   -0.4399    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.3296   -2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8620   -3.3315    3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532   -2.5545    3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371   -1.5343    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3853   -2.9758    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6418   -3.1421    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6575   -1.1024   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3597   -0.6185    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830    0.8033    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2545   -0.2782    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513   -1.9710    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0832   -0.5613    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5880   -1.6186   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   -0.5333   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164    0.2047   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    1.5532   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748    1.5957    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875    1.2457    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -0.2689   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213   -0.6355    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    2.0265   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    1.5646    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    1.3044    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -0.3281    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724    0.7853   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.8205   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163   -1.3835   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.9065   -2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.0976   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.8180   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    2.0432   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    1.1806   -3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    3.2849   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    3.4913   -3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    2.1115   -4.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    3.4069   -3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -0.1089   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.1908    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -0.3236   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0459   -2.4635   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -1.6003   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -2.2001   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -1.8014    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   -0.8781    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    0.6441    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132   -0.6141    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152   -2.0125    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157    1.6771    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494    1.7922    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    1.3237    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.7018   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2059    0.3504    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7821   -2.6792    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2812   -2.3687    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7125   -2.5628   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1363   -0.8975   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0904   -2.7422    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4123   -2.3883    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1367    0.1400    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3867   -1.1446    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0499    0.3182    4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7228   -1.1976    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7643    0.9315    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5894    2.1923    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3492    1.3387    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9496    2.1719    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2160   -0.1072    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1448   -0.3130    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0513   -1.5156    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    2.2976   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    1.4783   -3.1212 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
LacCer(D18:1/16:0)	HMDB
N-(Hexadecanoyl)-1-b-lactosyl-sphing-4-enine	HMDB
1-O-(4-O-b-D-Galactopyranosyl-b-D-glucopyranosyl)-ceramide	HMDB
1-O-(4-O-beta-D-Galactopyranosyl-beta-glucopyranosyl)ceramide	HMDB
1-O-(4-O-beta-delta-Galactopyranosyl-beta-delta-glucopyranosyl)-ceramide	HMDB
1-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramide	HMDB
1Ylce-O-(4-O-beta-delta-galactopyranosyl-beta-glucopyranosyl)ceramide	HMDB
beta-D-Galactosyl-1,4-beta-D-glucosylceramide	HMDB
beta-delta-Galactosyl-1,4-beta-delta-glucosramide	HMDB
beta-delta-Galactosyl-1,4-beta-delta-glucosylceramide	HMDB
CDH	HMDB
CDW17 Antigen	HMDB
Cytopylin H	HMDB
D-Galactosyl-1,4-beta-D-glucosylceramide	HMDB
delta-Galactosyl-1,4-beta-delta-glucosylceramide	HMDB
Gal-beta1->4GLC-beta1->1'cer	HMDB
LacCer	HMDB
Lactosyl ceramide (D18:1/16:0)	HMDB
Lactosyl-N-acylsphingosine	HMDB
Lactosylceramide	HMDB
N-(Hexadecanoyl)-1-beta-lactosyl-sphing-4-enine	HMDB
N-Lignoceryl sphingosyl lactoside	HMDB
20:2 Cholesterol ester	HMDB
Cholest-5-en-3-ol(3b)-11,14-eicosadienoate	HMDB
Cholest-5-en-3-ol(3b)-11,14-eicosadienoic acid	HMDB
Cholesteryl eicosadienoate	HMDB
Cholesteryl eicosadienoic acid	HMDB
(2R,5S,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoic acid	HMDB

Chemical Formula

C₄₇H₈₀O₂

Average Molecular Weight

677.1369

Monoisotopic Molecular Weight

676.615831804

IUPAC Name

(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoate

Traditional Name

(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoate

CAS Registry Number

77715-45-8

SMILES

CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11-,15-14-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

InChI Key

REFJKOQDWJELKE-NJJZEKHRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

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
Water Solubility	6.0e-06 g/L	ALOGPS
logP	10.71	ALOGPS
logP	15.09	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	214.85 m³·mol⁻¹	ChemAxon
Polarizability	90.35 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
DarkChem	[M+H]+	270.337	31661259
DarkChem	[M-H]-	264.388	31661259
DeepCCS	[M+H]+	276.06	30932474
DeepCCS	[M-H]-	274.235	30932474
DeepCCS	[M-2H]-	307.477	30932474
DeepCCS	[M+Na]+	281.666	30932474
AllCCS	[M+H]+	265.8	32859911
AllCCS	[M+H-H2O]+	265.5	32859911
AllCCS	[M+NH4]+	266.0	32859911
AllCCS	[M+Na]+	266.1	32859911
AllCCS	[M-H]-	222.9	32859911
AllCCS	[M+Na-2H]-	229.6	32859911
AllCCS	[M+HCOO]-	237.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(20:2(6Z,9Z))	CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	4493.9	Standard polar	33892256
CE(20:2(6Z,9Z))	CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	5076.0	Standard non polar	33892256
CE(20:2(6Z,9Z))	CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	4818.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CE(20:2(6Z,9Z)) GC-MS (Non-derivatized) - 70eV, Positive	splash10-03xu-2358029000-f0aff61f676a0ab39575	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 10V, Positive-QTOF	splash10-004l-1054019000-1696d77414b4c0806a5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 20V, Positive-QTOF	splash10-05tu-5198022000-7ed8c65f3c6170e6f5bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 40V, Positive-QTOF	splash10-0a4j-5398202000-7b7ab7e6078736191f46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 10V, Negative-QTOF	splash10-004r-0015009000-e13678a5f2ae67a362d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 20V, Negative-QTOF	splash10-000i-0029002000-460f1086626f5f70d679	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 40V, Negative-QTOF	splash10-00ku-2029000000-7a04208c49241cc0430b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 10V, Negative-QTOF	splash10-004i-0001009000-caafd08ee610ed1af368	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 20V, Negative-QTOF	splash10-004i-0005009000-8e2d7ad138d346e2cd36	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 40V, Negative-QTOF	splash10-0ar9-9144327000-6663f1bf8114f873f245	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 10V, Positive-QTOF	splash10-00or-9038045000-31ae05961e1489f9259a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 20V, Positive-QTOF	splash10-0693-9010000000-22602cfa97768ac839c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(20:2(6Z,9Z)) 40V, Positive-QTOF	splash10-0693-9000000000-1431b774c3f9afb386ef	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	4.28 +/- 4.02 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details
Blood	Detected and Quantified	34 +/- 2 uM	Adult (>18 years old)	Both	Normal	20671299	details

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

FDB024055

KNApSAcK ID

Not Available

Chemspider ID

24765743

KEGG Compound ID

C01290

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477895

PDB ID

Not Available

ChEBI ID

84758

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

Cullen P, Fobker M, Tegelkamp K, Meyer K, Kannenberg F, Cignarella A, Benninghoven A, Assmann G: An improved method for quantification of cholesterol and cholesteryl esters in human monocyte-derived macrophages by high performance liquid chromatography with identification of unassigned cholesteryl ester species by means of secondary ion mass spectrometry. J Lipid Res. 1997 Feb;38(2):401-9. [PubMed:9162758 ]

Enzymes

Enzyme Details

1. Phosphatidylcholine-sterol acyltransferase

General function:: Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:: Central enzyme in the extracellular metabolism of plasma lipoproteins. Synthesized mainly in the liver and secreted into plasma where it converts cholesterol and phosphatidylcholines (lecithins) to cholesteryl esters and lysophosphatidylcholines on the surface of high and low density lipoproteins (HDLs and LDLs). The cholesterol ester is then transported back to the liver. Has a preference for plasma 16:0-18:2 or 18:O-18:2 phosphatidylcholines. Also produced in the brain by primary astrocytes, and esterifies free cholesterol on nascent APOE-containing lipoproteins secreted from glia and influences cerebral spinal fluid (CSF) APOE- and APOA1 levels. Together with APOE and the cholesterol transporter ABCA1, plays a key role in the maturation of glial-derived, nascent lipoproteins. Required for remodeling high-density lipoprotein particles into their spherical forms.
Gene Name:: LCAT
Uniprot ID:: P04180
Molecular weight:: 49577.545

Enzyme Details

2. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

3. Bile salt-activated lipase

General function:: Lipid transport and metabolism
Specific function:: Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:: CEL
Uniprot ID:: P19835
Molecular weight:: 79666.385

Enzyme Details

4. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Enzyme Details

5. Sterol O-acyltransferase 2

General function:: Involved in acyl-CoA binding
Specific function:: Plays a role in lipoprotein assembly and dietary cholesterol absorption. In addition to its acyltransferase activity, it may act as a ligase. May provide cholesteryl esters for lipoprotein secretion from hepatocytes and intestinal mucosa.
Gene Name:: SOAT2
Uniprot ID:: O75908
Molecular weight:: 59895.735

Enzyme Details

6. Sterol O-acyltransferase 1

General function:: Involved in acyl-CoA binding
Specific function:: Catalyzes the formation of fatty acid-cholesterol esters. Plays a role in lipoprotein assembly and dietary cholesterol absorption. In addition to its acyltransferase activity, it may act as a ligase.
Gene Name:: SOAT1
Uniprot ID:: P35610
Molecular weight:: 58130.665

Enzyme Details

7. Scavenger receptor class B member 1

General function:: Involved in cell adhesion
Specific function:: Receptor for different ligands such as phospholipids, cholesterol ester, lipoproteins, phosphatidylserine and apoptotic cells. Probable receptor for HDL, located in particular region of the plasma membrane, called caveolae. Facilitates the flux of free and esterified cholesterol between the cell surface and extracellular donors and acceptors, such as HDL and to a lesser extent, apoB-containing lipoproteins and modified lipoproteins. Probably involved in the phagocytosis of apoptotic cells, via its phosphatidylserine binding activity. Receptor for hepatitis C virus glycoprotein E2. Binding between SCARB1 and E2 was found to be independent of the genotype of the viral isolate. Plays an important role in the uptake of HDL cholesteryl ester
Gene Name:: SCARB1
Uniprot ID:: Q8WTV0
Molecular weight:: 60877.4

Enzyme Details

8. Neutral cholesterol ester hydrolase 1

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes 2-acetyl monoalkylglycerol ether, the penultimate precursor of the pathway for de novo synthesis of platelet-activating factor. May be responsible for cholesterol ester hydrolysis in macrophages, thereby contributing to the development of atherosclerosis. Also involved in organ detoxification by hydrolyzing exogenous organophosphorus compounds. May contribute to cancer pathogenesis by promoting tumor cell migration
Gene Name:: NCEH1
Uniprot ID:: Q6PIU2
Molecular weight:: 45807.4

Showing metabocard for CE(20:2(6Z,9Z)) (HMDB0006734)

MOL for HMDB0006734 (CE(20:2(6Z,9Z)))

3D MOL for HMDB0006734 (CE(20:2(6Z,9Z)))

3D SDF for HMDB0006734 (CE(20:2(6Z,9Z)))

3D-SDF for HMDB0006734 (CE(20:2(6Z,9Z)))

PDB for HMDB0006734 (CE(20:2(6Z,9Z)))

3D PDB for HMDB0006734 (CE(20:2(6Z,9Z)))

SMILES for HMDB0006734 (CE(20:2(6Z,9Z)))

INCHI for HMDB0006734 (CE(20:2(6Z,9Z)))

Structure for HMDB0006734 (CE(20:2(6Z,9Z)))

3D Structure for HMDB0006734 (CE(20:2(6Z,9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes