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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

Predicted

Creation Date

2007-09-06 11:11:21 UTC

Update Date

2023-07-07 22:43:02 UTC

HMDB ID

HMDB0006737

Secondary Accession Numbers

HMDB06737

Metabolite Identification

Common Name

CE(22:2)

Description

Cholesteryl docosadienoic 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).

Structure

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


  Mrv0541 02231220502D          

 51 54  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
    0.7224   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -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   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8669   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -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
   10.0104   -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
   12.1536   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5827   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971   -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 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50  1  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

HMDB0006737
     RDKit          3D
CE(22:2(13Z,16Z))
135138  0  0  0  0  0  0  0  0999 V2000
   15.1063    3.7718    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5480    2.3492    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367    1.8856    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739    0.5272    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    0.2414    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1030    1.0759    2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5216    1.8138    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9370    1.9039   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8156    1.5235   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700    0.5400   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0317   -0.3265   -2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993   -1.7779   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0381   -1.8772   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145   -3.3054   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968   -3.8600   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -3.0816   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -3.7386   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -3.0961   -2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -3.0516   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -2.4456   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -2.3791    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -1.8338   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.4841   -1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -1.6835    0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -1.2038    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6304   -2.1778    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.6726    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.3056    1.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5593    0.3936    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.4617    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    1.3634   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    1.6632   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7510    0.5136   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723   -0.3925    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253   -0.3918    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0789   -0.3841    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1546    0.9709   -0.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8441    2.0224    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1078    0.9486   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921    2.3612   -1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7916    2.2123   -1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3458    1.4091   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4474    0.5250   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5320    1.2142   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0579   -0.4345   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7076   -0.3808    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8956    0.3191    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0426    1.7519    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4812    2.0369    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904    2.7173    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.1699    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8840    4.1344    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1990    3.7911    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5451    4.4128    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3567    1.7060    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081    2.3459    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3675    2.6414    3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    1.9126    3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2210   -0.2791    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1576    0.3270    3.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535   -0.8103    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5320    0.0898    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7223    1.0525    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6392    2.4361    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818    1.4771   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    3.0259   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8773    2.1318   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881    0.3411   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820   -0.2622   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8794   -0.1679   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -2.4819   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9573   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   -1.1833   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912   -1.6253    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -3.3081    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -3.9058   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541   -4.8916   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0007   -3.9964   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -3.1152   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -2.0303   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -4.8454   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -3.6477   -3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298   -3.6631   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -2.0807   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -4.1007   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -2.5301   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -1.4461   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -3.0694   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -3.3561    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.6014    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -0.9968   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -2.5983   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -3.0502    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -2.3730    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.7396    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708   -0.2256    3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    0.5245    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    1.4243    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    1.9276   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    2.5873   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    1.9170   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240   -0.1163   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749   -1.4805   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496    0.4636    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7468   -1.3193    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7997   -0.6189    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9732   -1.1934   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3569    1.6933    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3753    2.9902    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8136    2.2783    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    0.3224   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625    2.6105   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220502D          

 51 54  0  0  1  0            999 V2000
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 49 50  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006737

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=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/C49H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <INCHI_KEY>
YSGVSTJGBYXXIM-OVUVNFMNSA-N

> <FORMULA>
C49H84O2

> <MOLECULAR_WEIGHT>
705.1901

> <EXACT_MASS>
704.647131932

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
94.6350235701685

> <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 (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.94

> <JCHEM_LOGP>
15.977511609666667

> <ALOGPS_LOGS>
-8.08

> <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>
224.0471

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-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 (13Z,16Z)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006737
     RDKit          3D
CE(22:2(13Z,16Z))
135138  0  0  0  0  0  0  0  0999 V2000
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   12.2673    0.2414    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1030    1.0759    2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5216    1.8138    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9370    1.9039   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8156    1.5235   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700    0.5400   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0317   -0.3265   -2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993   -1.7779   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3675    2.6414    3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7223    1.0525    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6392    2.4361    1.3726 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       1.348 -15.300   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.682 -14.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.016 -15.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.349 -14.530   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.683 -15.300   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.017 -14.530   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.351 -14.530   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.684 -15.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.018 -14.530   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.351 -14.530   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.685 -15.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.019 -14.530   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.352 -15.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.686 -14.530   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.020 -15.300   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.353 -14.530   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.687 -15.300   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.020 -14.530   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.354 -15.300   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.688 -14.530   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.021 -15.300   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.355 -14.530   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      29.355 -12.990   0.000  0.00  0.00           O+0
CONECT    1   22   50                                                       
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   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    1   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0006737
HETATM    1  C1  UNL     1      15.106   3.772   1.347  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.548   2.349   1.199  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.037   1.886   2.541  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.474   0.527   2.588  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.267   0.241   1.723  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.103   1.076   2.000  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.522   1.814   1.098  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.937   1.904  -0.290  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.816   1.523  -1.207  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.870   0.540  -2.066  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.032  -0.327  -2.247  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.599  -1.778  -2.009  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.038  -1.877  -0.622  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.614  -3.305  -0.305  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.597  -3.860  -1.224  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.304  -3.082  -1.235  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.356  -3.739  -2.195  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.024  -3.096  -2.304  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.274  -3.052  -0.989  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.905  -2.446  -1.218  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.094  -2.379   0.078  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.752  -1.834  -0.289  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.410  -1.484  -1.429  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.249  -1.683   0.682  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.514  -1.204   0.396  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.630  -2.178   0.649  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.750  -1.673   1.488  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.280  -0.306   1.123  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.559   0.394   2.474  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.215   0.462   0.515  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.419   1.363  -0.414  1.00  0.00           C  
HETATM   32  C30 UNL     1      -4.775   1.663  -0.912  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.751   0.514  -0.802  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.572  -0.393   0.348  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.725  -0.392   1.323  1.00  0.00           C  
HETATM   36  C34 UNL     1      -8.079  -0.384   0.586  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.155   0.971  -0.018  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.844   2.022   1.032  1.00  0.00           C  
HETATM   39  C37 UNL     1      -7.108   0.949  -1.119  1.00  0.00           C  
HETATM   40  C38 UNL     1      -7.292   2.361  -1.602  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.792   2.212  -1.935  1.00  0.00           C  
HETATM   42  C40 UNL     1      -9.346   1.409  -0.745  1.00  0.00           C  
HETATM   43  C41 UNL     1     -10.447   0.525  -1.109  1.00  0.00           C  
HETATM   44  C42 UNL     1     -11.532   1.214  -1.951  1.00  0.00           C  
HETATM   45  C43 UNL     1     -11.058  -0.435  -0.225  1.00  0.00           C  
HETATM   46  C44 UNL     1     -11.708  -0.381   1.029  1.00  0.00           C  
HETATM   47  C45 UNL     1     -12.896   0.319   1.516  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.043   1.752   1.686  1.00  0.00           C  
HETATM   49  C47 UNL     1     -14.481   2.037   2.301  1.00  0.00           C  
HETATM   50  C48 UNL     1     -12.990   2.717   0.572  1.00  0.00           C  
HETATM   51  C49 UNL     1      -1.838   0.170   0.999  1.00  0.00           C  
HETATM   52  H1  UNL     1      14.884   4.134   2.370  1.00  0.00           H  
HETATM   53  H2  UNL     1      16.199   3.791   1.127  1.00  0.00           H  
HETATM   54  H3  UNL     1      14.545   4.413   0.652  1.00  0.00           H  
HETATM   55  H4  UNL     1      15.357   1.706   0.812  1.00  0.00           H  
HETATM   56  H5  UNL     1      13.708   2.346   0.498  1.00  0.00           H  
HETATM   57  H6  UNL     1      13.367   2.641   3.012  1.00  0.00           H  
HETATM   58  H7  UNL     1      14.955   1.913   3.212  1.00  0.00           H  
HETATM   59  H8  UNL     1      14.221  -0.279   2.381  1.00  0.00           H  
HETATM   60  H9  UNL     1      13.158   0.327   3.660  1.00  0.00           H  
HETATM   61  H10 UNL     1      11.954  -0.810   2.057  1.00  0.00           H  
HETATM   62  H11 UNL     1      12.532   0.090   0.671  1.00  0.00           H  
HETATM   63  H12 UNL     1      10.722   1.053   3.055  1.00  0.00           H  
HETATM   64  H13 UNL     1       9.639   2.436   1.373  1.00  0.00           H  
HETATM   65  H14 UNL     1      11.882   1.477  -0.585  1.00  0.00           H  
HETATM   66  H15 UNL     1      11.063   3.026  -0.497  1.00  0.00           H  
HETATM   67  H16 UNL     1       8.877   2.132  -1.142  1.00  0.00           H  
HETATM   68  H17 UNL     1       8.988   0.341  -2.702  1.00  0.00           H  
HETATM   69  H18 UNL     1      11.382  -0.262  -3.330  1.00  0.00           H  
HETATM   70  H19 UNL     1      11.879  -0.168  -1.578  1.00  0.00           H  
HETATM   71  H20 UNL     1      11.426  -2.482  -2.145  1.00  0.00           H  
HETATM   72  H21 UNL     1       9.794  -1.957  -2.777  1.00  0.00           H  
HETATM   73  H22 UNL     1       9.185  -1.183  -0.462  1.00  0.00           H  
HETATM   74  H23 UNL     1      10.791  -1.625   0.150  1.00  0.00           H  
HETATM   75  H24 UNL     1       9.258  -3.308   0.740  1.00  0.00           H  
HETATM   76  H25 UNL     1      10.562  -3.906  -0.346  1.00  0.00           H  
HETATM   77  H26 UNL     1       8.354  -4.892  -0.873  1.00  0.00           H  
HETATM   78  H27 UNL     1       9.001  -3.996  -2.258  1.00  0.00           H  
HETATM   79  H28 UNL     1       6.882  -3.115  -0.210  1.00  0.00           H  
HETATM   80  H29 UNL     1       7.434  -2.030  -1.533  1.00  0.00           H  
HETATM   81  H30 UNL     1       6.300  -4.845  -2.028  1.00  0.00           H  
HETATM   82  H31 UNL     1       6.845  -3.648  -3.211  1.00  0.00           H  
HETATM   83  H32 UNL     1       4.430  -3.663  -3.054  1.00  0.00           H  
HETATM   84  H33 UNL     1       5.157  -2.081  -2.733  1.00  0.00           H  
HETATM   85  H34 UNL     1       4.113  -4.101  -0.686  1.00  0.00           H  
HETATM   86  H35 UNL     1       4.858  -2.530  -0.220  1.00  0.00           H  
HETATM   87  H36 UNL     1       3.051  -1.446  -1.652  1.00  0.00           H  
HETATM   88  H37 UNL     1       2.394  -3.069  -1.979  1.00  0.00           H  
HETATM   89  H38 UNL     1       2.001  -3.356   0.545  1.00  0.00           H  
HETATM   90  H39 UNL     1       2.578  -1.601   0.703  1.00  0.00           H  
HETATM   91  H40 UNL     1      -1.526  -0.997  -0.699  1.00  0.00           H  
HETATM   92  H41 UNL     1      -3.049  -2.598  -0.287  1.00  0.00           H  
HETATM   93  H42 UNL     1      -2.178  -3.050   1.186  1.00  0.00           H  
HETATM   94  H43 UNL     1      -4.624  -2.373   1.348  1.00  0.00           H  
HETATM   95  H44 UNL     1      -3.514  -1.740   2.568  1.00  0.00           H  
HETATM   96  H45 UNL     1      -5.171  -0.226   3.126  1.00  0.00           H  
HETATM   97  H46 UNL     1      -3.567   0.525   3.003  1.00  0.00           H  
HETATM   98  H47 UNL     1      -4.913   1.424   2.307  1.00  0.00           H  
HETATM   99  H48 UNL     1      -2.589   1.928  -0.850  1.00  0.00           H  
HETATM  100  H49 UNL     1      -5.205   2.587  -0.495  1.00  0.00           H  
HETATM  101  H50 UNL     1      -4.649   1.917  -2.015  1.00  0.00           H  
HETATM  102  H51 UNL     1      -5.424  -0.116  -1.709  1.00  0.00           H  
HETATM  103  H52 UNL     1      -5.575  -1.480  -0.004  1.00  0.00           H  
HETATM  104  H53 UNL     1      -6.750   0.464   2.009  1.00  0.00           H  
HETATM  105  H54 UNL     1      -6.747  -1.319   1.943  1.00  0.00           H  
HETATM  106  H55 UNL     1      -8.800  -0.619   1.370  1.00  0.00           H  
HETATM  107  H56 UNL     1      -7.973  -1.193  -0.169  1.00  0.00           H  
HETATM  108  H57 UNL     1      -8.357   1.693   1.968  1.00  0.00           H  
HETATM  109  H58 UNL     1      -8.375   2.990   0.783  1.00  0.00           H  
HETATM  110  H59 UNL     1      -6.814   2.278   1.167  1.00  0.00           H  
HETATM  111  H60 UNL     1      -7.583   0.322  -1.937  1.00  0.00           H  
HETATM  112  H61 UNL     1      -6.762   2.611  -2.516  1.00  0.00           H  
HETATM  113  H62 UNL     1      -7.137   3.130  -0.844  1.00  0.00           H  
HETATM  114  H63 UNL     1      -9.196   3.215  -2.014  1.00  0.00           H  
HETATM  115  H64 UNL     1      -8.825   1.636  -2.867  1.00  0.00           H  
HETATM  116  H65 UNL     1      -9.802   2.253  -0.115  1.00  0.00           H  
HETATM  117  H66 UNL     1      -9.973  -0.158  -1.943  1.00  0.00           H  
HETATM  118  H67 UNL     1     -11.484   0.874  -3.032  1.00  0.00           H  
HETATM  119  H68 UNL     1     -12.502   0.814  -1.605  1.00  0.00           H  
HETATM  120  H69 UNL     1     -11.526   2.295  -1.876  1.00  0.00           H  
HETATM  121  H70 UNL     1     -11.857  -0.974  -0.941  1.00  0.00           H  
HETATM  122  H71 UNL     1     -10.345  -1.373  -0.179  1.00  0.00           H  
HETATM  123  H72 UNL     1     -10.933  -0.373   1.926  1.00  0.00           H  
HETATM  124  H73 UNL     1     -12.009  -1.523   1.226  1.00  0.00           H  
HETATM  125  H74 UNL     1     -13.847  -0.116   0.962  1.00  0.00           H  
HETATM  126  H75 UNL     1     -13.191  -0.121   2.569  1.00  0.00           H  
HETATM  127  H76 UNL     1     -12.396   2.092   2.555  1.00  0.00           H  
HETATM  128  H77 UNL     1     -15.228   1.963   1.490  1.00  0.00           H  
HETATM  129  H78 UNL     1     -14.494   3.040   2.714  1.00  0.00           H  
HETATM  130  H79 UNL     1     -14.674   1.211   3.011  1.00  0.00           H  
HETATM  131  H80 UNL     1     -13.382   3.747   0.914  1.00  0.00           H  
HETATM  132  H81 UNL     1     -11.950   2.942   0.306  1.00  0.00           H  
HETATM  133  H82 UNL     1     -13.547   2.406  -0.312  1.00  0.00           H  
HETATM  134  H83 UNL     1      -1.169   0.952   0.630  1.00  0.00           H  
HETATM  135  H84 UNL     1      -1.744   0.168   2.100  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7    7   63
CONECT    7    8   64
CONECT    8    9   65   66
CONECT    9   10   10   67
CONECT   10   11   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   85   86
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   51   91
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   30   34
CONECT   29   96   97   98
CONECT   30   31   31   51
CONECT   31   32   99
CONECT   32   33  100  101
CONECT   33   34   39  102
CONECT   34   35  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38   39   42
CONECT   38  108  109  110
CONECT   39   40  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116
CONECT   43   44   45  117
CONECT   44  118  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49   50  127
CONECT   49  128  129  130
CONECT   50  131  132  133
CONECT   51  134  135
END

HMDB0006737
     RDKit          3D
CE(22:2(13Z,16Z))
135138  0  0  0  0  0  0  0  0999 V2000
   15.1063    3.7718    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5480    2.3492    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367    1.8856    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739    0.5272    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    0.2414    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1030    1.0759    2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5216    1.8138    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9370    1.9039   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8156    1.5235   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700    0.5400   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0317   -0.3265   -2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993   -1.7779   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0381   -1.8772   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145   -3.3054   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968   -3.8600   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -3.0816   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -3.7386   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -3.0961   -2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -3.0516   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -2.4456   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -2.3791    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -1.8338   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.4841   -1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -1.6835    0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -1.2038    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6304   -2.1778    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.6726    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.3056    1.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5593    0.3936    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.4617    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    1.3634   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    1.6632   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7510    0.5136   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723   -0.3925    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253   -0.3918    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0789   -0.3841    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1546    0.9709   -0.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8441    2.0224    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1078    0.9486   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921    2.3612   -1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7916    2.2123   -1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3458    1.4091   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4474    0.5250   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5320    1.2142   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0579   -0.4345   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7076   -0.3808    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8956    0.3191    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0426    1.7519    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4812    2.0369    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904    2.7173    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.1699    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8840    4.1344    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1990    3.7911    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5451    4.4128    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3567    1.7060    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081    2.3459    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3675    2.6414    3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    1.9126    3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2210   -0.2791    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1576    0.3270    3.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535   -0.8103    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5320    0.0898    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7223    1.0525    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6392    2.4361    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818    1.4771   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    3.0259   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8773    2.1318   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881    0.3411   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22:2 Cholesterol ester	HMDB
Cholest-5-en-3beta-yl (13Z,16Z-docosadienoate	HMDB
Cholest-5-en-3beta-yl (13Z,16Z-docosadienoate)	HMDB
Cholest-5-en-3beta-yl (13Z,16Z-docosadienoic acid	HMDB
Cholesteryl docosadienoate	HMDB
Cholesteryl docosadienoic acid	HMDB
Cholesteryl 1-(13Z,16Z-docosadienoic acid)	HMDB
Cholesterol 1-docosadienoic acid	HMDB
CE(22:2/0:0)	HMDB
CE(22:2)	HMDB
Cholesterol 1-(13Z,16Z-docosadienoate)	HMDB
Cholesteryl 1-docosadienoic acid	HMDB
Cholesterol 1-docosadienoate	HMDB
1-Docosadienoyl-cholesterol	HMDB
22:2(13Z,16Z) Cholesterol ester	HMDB
Cholesterol ester(22:2)	HMDB
Cholesteryl 1-docosadienoate	HMDB
Cholesteryl 1-(13Z,16Z-docosadienoate)	HMDB
Cholesterol ester(22:2/0:0)	HMDB
1-(13Z,16Z-Docosadienoyl)-cholesterol	HMDB
Cholesterol 1-(13Z,16Z-docosadienoic acid)	HMDB
CE(22:2(13Z,16Z))	Lipid Annotator

Chemical Formula

C₄₉H₈₄O₂

Average Molecular Weight

705.1901

Monoisotopic Molecular Weight

704.647131932

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 (13Z,16Z)-docosa-13,16-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 (13Z,16Z)-docosa-13,16-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=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/C49H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

InChI Key

YSGVSTJGBYXXIM-OVUVNFMNSA-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

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18953024)

Excreta

Biofluid or Excreta

Feces (PMID: 22411374)

Cellular substructure

Extracellular (HMDB: HMDB0006737)
Membrane (HMDB: HMDB0006737)

Source

Exogenous

Exogenous (HMDB: HMDB0006737)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0006737)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Bile Acid Biosynthesis (PathBank: SMP0087329)

Disease pathway

27-Hydroxylase Deficiency (PathBank: SMP0120652)
Cerebrotendinous Xanthomatosis (CTX) (PathBank: SMP0120683)
Familial Hypercholanemia (FHCA) (PathBank: SMP0120697)
Zellweger Syndrome (PathBank: SMP0120715)
Congenital Bile Acid Synthesis Defect Type II (PathBank: SMP0120687)
Congenital Bile Acid Synthesis Defect Type III (PathBank: SMP0120688)

Role

Industrial application

Pharmaceutical industry

Biomarker

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	5.9e-06 g/L	ALOGPS
logP	10.94	ALOGPS
logP	15.98	ChemAxon
logS	-8.1	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	25	ChemAxon
Refractivity	224.05 m³·mol⁻¹	ChemAxon
Polarizability	94.64 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]+	277.075	31661259
DarkChem	[M-H]-	272.609	31661259
DeepCCS	[M+H]+	283.268	30932474
DeepCCS	[M-H]-	281.443	30932474
DeepCCS	[M-2H]-	314.685	30932474
DeepCCS	[M+Na]+	288.874	30932474
AllCCS	[M+H]+	269.7	32859911
AllCCS	[M+H-H2O]+	269.5	32859911
AllCCS	[M+NH4]+	269.9	32859911
AllCCS	[M+Na]+	270.0	32859911
AllCCS	[M-H]-	228.8	32859911
AllCCS	[M+Na-2H]-	235.9	32859911
AllCCS	[M+HCOO]-	243.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(22:2(13Z,16Z))	CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	4614.4	Standard polar	33892256
CE(22:2(13Z,16Z))	CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	5270.6	Standard non polar	33892256
CE(22:2(13Z,16Z))	CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	5010.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 10V, Positive-QTOF	splash10-0ap0-1119003500-dddfae71c5d85b3f4eaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 20V, Positive-QTOF	splash10-014r-3129011000-eb2a33730aaa6c90d037	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 40V, Positive-QTOF	splash10-0a6r-4259002000-29a3548c8f442a7ddfce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 10V, Negative-QTOF	splash10-0udi-0007000900-05d122b7af61bcc0517f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 20V, Negative-QTOF	splash10-000i-0019000200-d9492ef0ba29fc8ba42d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 40V, Negative-QTOF	splash10-014u-2019000000-a085efb38ed32c1e946c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 10V, Negative-QTOF	splash10-0udi-0001000900-984496f3daadcff668ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 20V, Negative-QTOF	splash10-0udi-0006000900-e32fda687ad1b2b95da3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 40V, Negative-QTOF	splash10-0pbi-9108313200-003d8ee9201f753f124d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 10V, Positive-QTOF	splash10-0670-7029023400-aa16ccde9f1decb394fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 20V, Positive-QTOF	splash10-0aou-9011010000-a72913163d900d9c9b1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:2) 40V, Positive-QTOF	splash10-0693-9000000000-f92fc5bca7340d2a5172	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Primary bile acid biosynthesis	Not Available
Congenital Bile Acid Synthesis Defect Type II		Not Available
Congenital Bile Acid Synthesis Defect Type III		Not Available
Familial Hypercholanemia (FHCA)		Not Available
Zellweger Syndrome		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.53 (0-1.06) uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details
Blood	Detected and Quantified	10 +/- 1 uM	Adult (>18 years old)	Both	Normal	20671299	details
Blood	Detected and Quantified	0.011 +/- 0.001 uM	Adult (>18 years old)	Both	Normal	20671299	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	22411374	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

FDB024051

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02530

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477893

PDB ID

Not Available

ChEBI ID

88774

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

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(22:2) (HMDB0006737)

MOL for HMDB0006737 (CE(22:2))

3D MOL for HMDB0006737 (CE(22:2))

3D SDF for HMDB0006737 (CE(22:2))

3D-SDF for HMDB0006737 (CE(22:2))

PDB for HMDB0006737 (CE(22:2))

3D PDB for HMDB0006737 (CE(22:2))

SMILES for HMDB0006737 (CE(22:2))

INCHI for HMDB0006737 (CE(22:2))

Structure for HMDB0006737 (CE(22:2))

3D Structure for HMDB0006737 (CE(22:2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes