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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:41:58 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062457

Secondary Accession Numbers

HMDB62457

Metabolite Identification

Common Name

cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)

Description

cholesteryl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate, also known as 22:5(7Z,10Z,13Z,16Z,19Z) cholesterol ester or ce 22:5(7Z,10Z,13Z,16Z,19Z), belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. cholesteryl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652310061800272D          

 67 70  0  0  1  0            999 V2000
   -6.7003    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -6.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -6.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0505    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8606    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1307    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2109    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6708    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4007   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5906   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0505   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2404   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9703   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -5.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -2.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -3.8269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7593    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095    0.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3209   -1.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2489   -3.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8610   -1.7248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4893   -1.2571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4597    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5909   -2.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7298    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7805    3.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4007    3.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4809    2.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0210    1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7510   -0.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6708   -1.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206   -2.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7003   -1.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    0.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -4.6518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -3.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -1.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 31 30  1  0  0  0  0
 33 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 39 27  1  0  0  0  0
 40  4  1  1  0  0  0
 40 28  1  0  0  0  0
 41 30  2  0  0  0  0
 41 38  1  0  0  0  0
 42 34  1  0  0  0  0
 42 38  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 44 40  1  6  0  0  0
 45 33  1  0  0  0  0
 45 43  1  0  0  0  0
 46 35  1  0  0  0  0
 46 43  1  0  0  0  0
 47 29  1  0  0  0  0
 48  5  1  6  0  0  0
 48 36  1  0  0  0  0
 48 41  1  0  0  0  0
 48 46  1  0  0  0  0
 49  6  1  6  0  0  0
 49 37  1  0  0  0  0
 49 44  1  0  0  0  0
 49 45  1  0  0  0  0
 50 47  2  0  0  0  0
 42 51  1  6  0  0  0
 51 47  1  0  0  0  0
 52  8  1  0  0  0  0
 53  9  1  0  0  0  0
 54 11  1  0  0  0  0
 55 12  1  0  0  0  0
 56 14  1  0  0  0  0
 57 15  1  0  0  0  0
 58 17  1  0  0  0  0
 59 18  1  0  0  0  0
 60 20  1  0  0  0  0
 61 21  1  0  0  0  0
 40 62  1  6  0  0  0
 42 63  1  1  0  0  0
 43 64  1  6  0  0  0
 44 65  1  1  0  0  0
 45 66  1  1  0  0  0
 46 67  1  1  0  0  0
M  END

HMDB0062457
     RDKit          3D
cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)
129132  0  0  0  0  0  0  0  0999 V2000
   14.9859   -2.7656    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084   -1.6030    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3655   -1.9644   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6070   -1.3649   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6923   -0.2257   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1233    0.9448   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4469    1.6786   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0133    1.4247   -2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2730    2.6512   -2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3169    2.8767   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348    2.0084   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0516    0.6367   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3541   -0.4354   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688   -0.4005   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -1.0859   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   -0.5444    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    0.8217    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.0780   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651    0.6439    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -0.7762    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -1.6787   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -1.1176   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -0.6199   -2.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -1.1484   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.6381   -1.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9066   -1.7162   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -1.2472   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.6179    0.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4665   -1.6464    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.4342    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    1.2545    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    1.2385    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221    0.4139    1.6341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8618    0.1003    0.1728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9988   -0.6465   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3011    0.1082   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    0.3914    1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8280   -0.8307    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    1.1886    1.7084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9264    1.4592    3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4245    1.7371    2.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5791    1.4852    1.3652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9135    1.2987    0.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7338    2.5448    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7153    0.1166    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0899    0.1094    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0874    0.0968   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4254   -1.0779   -1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5621   -0.8436   -3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1683   -2.3760   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.5576   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107   -3.5100    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068   -3.2778    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218   -2.3624    3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5230   -1.4913    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9852   -0.6471    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9913   -2.7834   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036   -1.6571   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5858   -0.0710    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6845   -0.6390   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1936    1.2395   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9507    2.5338   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6717    0.5061   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9640    1.3191   -3.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    3.5294   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9325    3.9510   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021    2.0872   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7187    2.5379    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604    0.4596    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141   -1.4301   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   -1.1009   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    0.5479   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -2.1341    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163   -1.2016    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    1.4309   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    1.3509    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.7954   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    2.2207   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.1947    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.0361   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -1.2381    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -0.7934    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -1.7438   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -2.6792   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.3015   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -2.1891   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -2.5295   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -2.1686   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -0.5982   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -2.1496    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -1.1966    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -2.4555    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    2.0451    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    0.8930    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    2.2769    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229   -0.5108    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    1.0789   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697   -1.7014   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979   -0.7152   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2152    1.0487   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.5208   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331   -0.7250    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9733   -1.6846    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370   -1.1400    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838    2.1265    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703    0.6193    3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875    2.3973    3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6584    2.8106    3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9758    1.0625    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    2.4039    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8222    1.3908   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9779    2.5174    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5648    2.7157    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0172    3.4082    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1606   -0.8091    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8719    0.1062    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6342   -0.7693    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6149    1.0011    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1589    0.0817   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6577    1.0097   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3601   -1.1876   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4090   -1.7832   -3.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9070   -0.0183   -3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6095   -0.5066   -3.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4437   -3.2124   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7503   -2.3308   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9282   -2.5863   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4738    0.8963    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
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 17 18  1  0
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 21 22  1  0
 22 23  2  0
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 43 45  1  0
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 39 33  1  0
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 21 84  1  0
 25 85  1  6
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 27 89  1  0
 29 90  1  0
 29 91  1  0
 29 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  1
 34 97  1  6
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 38102  1  0
 38103  1  0
 38104  1  0
 39105  1  6
 40106  1  0
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 41108  1  0
 41109  1  0
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 46118  1  0
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 50125  1  0
 50126  1  0
 50127  1  0
 51128  1  0
 51129  1  0
M  END


  Mrv1652310061800272D          

 67 70  0  0  1  0            999 V2000
   -6.7003    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -6.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -6.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0505    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8606    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1307    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4007   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6858   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6138   -6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -3.8269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7593    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095    0.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3209   -1.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2489   -3.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8610   -1.7248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4893   -1.2571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4597    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5909   -2.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7298    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7805    3.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4007    3.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4809    2.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0210    1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7510   -0.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6708   -1.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206   -2.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7003   -1.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    0.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -4.6518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -3.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -1.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 31 30  1  0  0  0  0
 33 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 39 27  1  0  0  0  0
 40  4  1  1  0  0  0
 40 28  1  0  0  0  0
 41 30  2  0  0  0  0
 41 38  1  0  0  0  0
 42 34  1  0  0  0  0
 42 38  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 44 40  1  6  0  0  0
 45 33  1  0  0  0  0
 45 43  1  0  0  0  0
 46 35  1  0  0  0  0
 46 43  1  0  0  0  0
 47 29  1  0  0  0  0
 48  5  1  6  0  0  0
 48 36  1  0  0  0  0
 48 41  1  0  0  0  0
 48 46  1  0  0  0  0
 49  6  1  6  0  0  0
 49 37  1  0  0  0  0
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 49 45  1  0  0  0  0
 50 47  2  0  0  0  0
 42 51  1  6  0  0  0
 51 47  1  0  0  0  0
 52  8  1  0  0  0  0
 53  9  1  0  0  0  0
 54 11  1  0  0  0  0
 55 12  1  0  0  0  0
 56 14  1  0  0  0  0
 57 15  1  0  0  0  0
 58 17  1  0  0  0  0
 59 18  1  0  0  0  0
 60 20  1  0  0  0  0
 61 21  1  0  0  0  0
 40 62  1  6  0  0  0
 42 63  1  1  0  0  0
 43 64  1  6  0  0  0
 44 65  1  1  0  0  0
 45 66  1  1  0  0  0
 46 67  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062457

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H78O2/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/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <INCHI_KEY>
XOLZNHXNFMEUGA-DCDLNIKOSA-N

> <FORMULA>
C49H78O2

> <MOLECULAR_WEIGHT>
699.161

> <EXACT_MASS>
698.600181752

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.21430608015521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
10.23

> <JCHEM_LOGP>
14.891746639666668

> <ALOGPS_LOGS>
-7.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04219856267654

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
227.39690000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062457
     RDKit          3D
cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)
129132  0  0  0  0  0  0  0  0999 V2000
   14.9859   -2.7656    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084   -1.6030    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
HETATM    1  C   UNK     0     -12.507   4.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.198 -12.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.531 -12.558   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.953  -7.888   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.426  -2.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.754  -6.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.019   4.638   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.028   5.802   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.540   5.511   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.044   4.056   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.556   3.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.060   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.052   1.146   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.556  -0.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.548  -1.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.036  -1.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.028  -2.347   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.515  -2.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.011  -0.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.499  -0.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.995   1.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.499   3.765   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.987   4.056   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.979   2.892   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590  -9.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.909 -10.275   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.620  -7.939   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.466   3.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.095   0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.103  -0.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.594  -4.723   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.147  -3.249   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.442  -0.309   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.417  -3.802   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.434  -1.473   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.409  -4.966   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.426   1.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.879 -11.814   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.301  -7.144   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.417   0.273   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.938   1.146   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.599  -2.055   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.331  -5.604   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.607  -3.220   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.913  -2.347   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.458   2.019   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.921  -1.182   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.103  -4.675   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.962   0.564   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.946   2.310   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0     -14.524   7.258   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -17.548   6.675   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0     -19.564   4.929   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -20.573   2.019   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -20.068  -0.600   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -18.052  -2.929   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -15.532  -3.802   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -12.507  -3.220   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.491  -1.473   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.483   1.437   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.272  -8.683   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.434   2.601   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.111  -1.764   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.690  -6.329   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.095  -3.511   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.409  -0.891   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   39                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   54                                                  
CONECT   12   11   13   55                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   56                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   60                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   29                                                       
CONECT   26   27   28                                                       
CONECT   27   26   39                                                       
CONECT   28   26   40                                                       
CONECT   29   25   47                                                       
CONECT   30   31   41                                                       
CONECT   31   30   43                                                       
CONECT   32   33   44                                                       
CONECT   33   32   45                                                       
CONECT   34   36   42                                                       
CONECT   35   37   46                                                       
CONECT   36   34   48                                                       
CONECT   37   35   49                                                       
CONECT   38   41   42                                                       
CONECT   39    2    3   27                                                  
CONECT   40    4   28   44   62                                             
CONECT   41   30   38   48                                                  
CONECT   42   34   38   51   63                                             
CONECT   43   31   45   46   64                                             
CONECT   44   32   40   49   65                                             
CONECT   45   33   43   49   66                                             
CONECT   46   35   43   48   67                                             
CONECT   47   29   50   51                                                  
CONECT   48    5   36   41   46                                             
CONECT   49    6   37   44   45                                             
CONECT   50   47                                                            
CONECT   51   42   47                                                       
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   40                                                            
CONECT   63   42                                                            
CONECT   64   43                                                            
CONECT   65   44                                                            
CONECT   66   45                                                            
CONECT   67   46                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

COMPND    HMDB0062457
HETATM    1  C1  UNL     1      14.986  -2.766   2.139  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.408  -1.603   1.242  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.366  -1.964  -0.188  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.607  -1.365  -1.079  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.692  -0.226  -0.686  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.123   0.945  -1.460  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.447   1.679  -2.278  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.013   1.425  -2.568  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.273   2.651  -2.289  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.317   2.877  -1.480  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.635   2.008  -0.556  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.052   0.637  -0.363  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.354  -0.435  -0.614  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.969  -0.401  -1.156  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.090  -1.086  -0.207  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.063  -0.544   0.390  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.606   0.822   0.222  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.243   1.078  -0.283  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.065   0.644   0.474  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.819  -0.776   0.764  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.691  -1.679  -0.451  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.521  -1.118  -1.218  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.682  -0.620  -2.356  1.00  0.00           O  
HETATM   24  O2  UNL     1       0.272  -1.148  -0.665  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.918  -0.638  -1.300  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.907  -1.716  -1.449  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.312  -1.247  -1.302  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.563  -0.618   0.030  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.467  -1.646   1.110  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.516   0.434   0.309  1.00  0.00           C  
HETATM   31  C29 UNL     1      -2.768   1.254   1.310  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.957   1.238   2.166  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.122   0.414   1.634  1.00  0.00           C  
HETATM   34  C32 UNL     1      -4.862   0.100   0.173  1.00  0.00           C  
HETATM   35  C33 UNL     1      -5.999  -0.646  -0.457  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.301   0.108  -0.293  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.546   0.391   1.141  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.828  -0.831   1.949  1.00  0.00           C  
HETATM   39  C37 UNL     1      -6.364   1.189   1.708  1.00  0.00           C  
HETATM   40  C38 UNL     1      -6.926   1.459   3.087  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.424   1.737   2.833  1.00  0.00           C  
HETATM   42  C40 UNL     1      -8.579   1.485   1.365  1.00  0.00           C  
HETATM   43  C41 UNL     1      -9.914   1.299   0.819  1.00  0.00           C  
HETATM   44  C42 UNL     1     -10.734   2.545   1.210  1.00  0.00           C  
HETATM   45  C43 UNL     1     -10.715   0.117   1.202  1.00  0.00           C  
HETATM   46  C44 UNL     1     -12.090   0.109   0.557  1.00  0.00           C  
HETATM   47  C45 UNL     1     -12.087   0.097  -0.924  1.00  0.00           C  
HETATM   48  C46 UNL     1     -11.425  -1.078  -1.575  1.00  0.00           C  
HETATM   49  C47 UNL     1     -11.562  -0.844  -3.087  1.00  0.00           C  
HETATM   50  C48 UNL     1     -12.168  -2.376  -1.299  1.00  0.00           C  
HETATM   51  C49 UNL     1      -1.305   0.558  -0.482  1.00  0.00           C  
HETATM   52  H1  UNL     1      15.811  -3.510   2.181  1.00  0.00           H  
HETATM   53  H2  UNL     1      14.107  -3.278   1.684  1.00  0.00           H  
HETATM   54  H3  UNL     1      14.722  -2.362   3.133  1.00  0.00           H  
HETATM   55  H4  UNL     1      16.523  -1.491   1.486  1.00  0.00           H  
HETATM   56  H5  UNL     1      14.985  -0.647   1.522  1.00  0.00           H  
HETATM   57  H6  UNL     1      15.991  -2.783  -0.588  1.00  0.00           H  
HETATM   58  H7  UNL     1      14.604  -1.657  -2.113  1.00  0.00           H  
HETATM   59  H8  UNL     1      13.586  -0.071   0.372  1.00  0.00           H  
HETATM   60  H9  UNL     1      12.685  -0.639  -1.024  1.00  0.00           H  
HETATM   61  H10 UNL     1      15.194   1.239  -1.317  1.00  0.00           H  
HETATM   62  H11 UNL     1      13.951   2.534  -2.788  1.00  0.00           H  
HETATM   63  H12 UNL     1      11.672   0.506  -2.131  1.00  0.00           H  
HETATM   64  H13 UNL     1      11.964   1.319  -3.723  1.00  0.00           H  
HETATM   65  H14 UNL     1      11.644   3.529  -2.918  1.00  0.00           H  
HETATM   66  H15 UNL     1       9.933   3.951  -1.485  1.00  0.00           H  
HETATM   67  H16 UNL     1       8.502   2.087  -0.697  1.00  0.00           H  
HETATM   68  H17 UNL     1       9.719   2.538   0.476  1.00  0.00           H  
HETATM   69  H18 UNL     1      11.060   0.460   0.098  1.00  0.00           H  
HETATM   70  H19 UNL     1       9.814  -1.430  -0.415  1.00  0.00           H  
HETATM   71  H20 UNL     1       8.013  -1.101  -2.067  1.00  0.00           H  
HETATM   72  H21 UNL     1       7.641   0.548  -1.553  1.00  0.00           H  
HETATM   73  H22 UNL     1       7.328  -2.134   0.008  1.00  0.00           H  
HETATM   74  H23 UNL     1       5.516  -1.202   1.095  1.00  0.00           H  
HETATM   75  H24 UNL     1       6.312   1.431  -0.387  1.00  0.00           H  
HETATM   76  H25 UNL     1       5.660   1.351   1.241  1.00  0.00           H  
HETATM   77  H26 UNL     1       4.202   0.795  -1.376  1.00  0.00           H  
HETATM   78  H27 UNL     1       4.161   2.221  -0.355  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.050   1.195   1.455  1.00  0.00           H  
HETATM   80  H29 UNL     1       2.129   1.036  -0.047  1.00  0.00           H  
HETATM   81  H30 UNL     1       3.354  -1.238   1.606  1.00  0.00           H  
HETATM   82  H31 UNL     1       1.726  -0.793   1.174  1.00  0.00           H  
HETATM   83  H32 UNL     1       3.585  -1.744  -1.064  1.00  0.00           H  
HETATM   84  H33 UNL     1       2.426  -2.679  -0.085  1.00  0.00           H  
HETATM   85  H34 UNL     1      -0.540  -0.301  -2.316  1.00  0.00           H  
HETATM   86  H35 UNL     1      -1.738  -2.189  -2.456  1.00  0.00           H  
HETATM   87  H36 UNL     1      -1.646  -2.530  -0.719  1.00  0.00           H  
HETATM   88  H37 UNL     1      -3.966  -2.169  -1.336  1.00  0.00           H  
HETATM   89  H38 UNL     1      -3.557  -0.598  -2.157  1.00  0.00           H  
HETATM   90  H39 UNL     1      -4.464  -2.150   1.252  1.00  0.00           H  
HETATM   91  H40 UNL     1      -3.208  -1.197   2.096  1.00  0.00           H  
HETATM   92  H41 UNL     1      -2.756  -2.456   0.945  1.00  0.00           H  
HETATM   93  H42 UNL     1      -2.019   2.045   1.547  1.00  0.00           H  
HETATM   94  H43 UNL     1      -3.640   0.893   3.191  1.00  0.00           H  
HETATM   95  H44 UNL     1      -4.313   2.277   2.333  1.00  0.00           H  
HETATM   96  H45 UNL     1      -5.123  -0.511   2.251  1.00  0.00           H  
HETATM   97  H46 UNL     1      -4.784   1.079  -0.354  1.00  0.00           H  
HETATM   98  H47 UNL     1      -6.070  -1.701  -0.091  1.00  0.00           H  
HETATM   99  H48 UNL     1      -5.798  -0.715  -1.545  1.00  0.00           H  
HETATM  100  H49 UNL     1      -7.215   1.049  -0.850  1.00  0.00           H  
HETATM  101  H50 UNL     1      -8.106  -0.521  -0.705  1.00  0.00           H  
HETATM  102  H51 UNL     1      -8.633  -0.725   2.680  1.00  0.00           H  
HETATM  103  H52 UNL     1      -7.973  -1.685   1.226  1.00  0.00           H  
HETATM  104  H53 UNL     1      -6.937  -1.140   2.538  1.00  0.00           H  
HETATM  105  H54 UNL     1      -6.284   2.127   1.114  1.00  0.00           H  
HETATM  106  H55 UNL     1      -6.770   0.619   3.759  1.00  0.00           H  
HETATM  107  H56 UNL     1      -6.488   2.397   3.462  1.00  0.00           H  
HETATM  108  H57 UNL     1      -8.658   2.811   3.069  1.00  0.00           H  
HETATM  109  H58 UNL     1      -8.976   1.062   3.497  1.00  0.00           H  
HETATM  110  H59 UNL     1      -8.068   2.404   0.880  1.00  0.00           H  
HETATM  111  H60 UNL     1      -9.822   1.391  -0.318  1.00  0.00           H  
HETATM  112  H61 UNL     1     -10.978   2.517   2.277  1.00  0.00           H  
HETATM  113  H62 UNL     1     -11.565   2.716   0.529  1.00  0.00           H  
HETATM  114  H63 UNL     1     -10.017   3.408   1.071  1.00  0.00           H  
HETATM  115  H64 UNL     1     -10.161  -0.809   0.932  1.00  0.00           H  
HETATM  116  H65 UNL     1     -10.872   0.106   2.293  1.00  0.00           H  
HETATM  117  H66 UNL     1     -12.634  -0.769   0.946  1.00  0.00           H  
HETATM  118  H67 UNL     1     -12.615   1.001   0.914  1.00  0.00           H  
HETATM  119  H68 UNL     1     -13.159   0.082  -1.255  1.00  0.00           H  
HETATM  120  H69 UNL     1     -11.658   1.010  -1.387  1.00  0.00           H  
HETATM  121  H70 UNL     1     -10.360  -1.188  -1.373  1.00  0.00           H  
HETATM  122  H71 UNL     1     -11.409  -1.783  -3.654  1.00  0.00           H  
HETATM  123  H72 UNL     1     -10.907  -0.018  -3.414  1.00  0.00           H  
HETATM  124  H73 UNL     1     -12.610  -0.507  -3.245  1.00  0.00           H  
HETATM  125  H74 UNL     1     -11.444  -3.212  -1.346  1.00  0.00           H  
HETATM  126  H75 UNL     1     -12.750  -2.331  -0.362  1.00  0.00           H  
HETATM  127  H76 UNL     1     -12.928  -2.586  -2.108  1.00  0.00           H  
HETATM  128  H77 UNL     1      -1.408   1.433  -1.192  1.00  0.00           H  
HETATM  129  H78 UNL     1      -0.474   0.896   0.208  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4    4   57
CONECT    4    5   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   13   69
CONECT   13   14   70
CONECT   14   15   71   72
CONECT   15   16   16   73
CONECT   16   17   74
CONECT   17   18   75   76
CONECT   18   19   77   78
CONECT   19   20   79   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   51   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   30   34
CONECT   29   90   91   92
CONECT   30   31   31   51
CONECT   31   32   93
CONECT   32   33   94   95
CONECT   33   34   39   96
CONECT   34   35   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37   38   39   42
CONECT   38  102  103  104
CONECT   39   40  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43  110
CONECT   43   44   45  111
CONECT   44  112  113  114
CONECT   45   46  115  116
CONECT   46   47  117  118
CONECT   47   48  119  120
CONECT   48   49   50  121
CONECT   49  122  123  124
CONECT   50  125  126  127
CONECT   51  128  129
END

HMDB0062457
     RDKit          3D
cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)
129132  0  0  0  0  0  0  0  0999 V2000
   14.9859   -2.7656    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084   -1.6030    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22:5(7Z,10Z,13Z,16Z,19Z) Cholesterol ester	ChEBI
CE 22:5(7Z,10Z,13Z,16Z,19Z)	ChEBI
CE(22:5(7Z,10Z,13Z,16Z,19Z))	ChEBI
Cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	ChEBI
Cholesterol 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	ChEBI
Cholesteryl 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	ChEBI
Cholesteryl ester(22:5(7Z,10Z,13Z,16Z,19Z))	ChEBI
Cholest-5-en-3b-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	Generator
Cholest-5-en-3b-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid)	Generator
Cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid)	Generator
Cholest-5-en-3β-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	Generator
Cholest-5-en-3β-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid)	Generator
Cholesterol 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid)	Generator
Cholesteryl 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid)	Generator
Cholesteryl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid	Generator
22:5 Cholesteryl ester	ChEBI, HMDB

Chemical Formula

C₄₉H₇₈O₂

Average Molecular Weight

699.161

Monoisotopic Molecular Weight

698.600181752

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]

InChI Identifier

InChI=1S/C49H78O2/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/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

InChI Key

XOLZNHXNFMEUGA-DCDLNIKOSA-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

cholesterol ester (CHEBI:73910 )
Steryl esters (LMST01020031 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.4e-06 g/l	ALOGPS
LogP	10.23	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.23	ALOGPS
logP	14.89	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	22	ChemAxon
Refractivity	227.4 m³·mol⁻¹	ChemAxon
Polarizability	90.21 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
DeepCCS	[M-2H]-	299.014	30932474
DeepCCS	[M+Na]+	272.89	30932474
AllCCS	[M+H]+	275.0	32859911
AllCCS	[M+H-H2O]+	274.7	32859911
AllCCS	[M+NH4]+	275.3	32859911
AllCCS	[M+Na]+	275.4	32859911
AllCCS	[M-H]-	242.3	32859911
AllCCS	[M+Na-2H]-	249.0	32859911
AllCCS	[M+HCOO]-	256.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]	4904.9	Standard polar	33892256
cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]	5195.6	Standard non polar	33892256
cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]	5139.1	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 - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lu-1029005000-f8fa3229e6f96e0bd311	2017-09-20	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 - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 10V, Positive-QTOF	splash10-01ot-1017009000-e1e9f1c9499e2725e2c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 20V, Positive-QTOF	splash10-07ii-3039002000-791702213937ad632950	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 40V, Positive-QTOF	splash10-0adi-4059002000-07f7c365e96d4d69126d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 10V, Negative-QTOF	splash10-0002-0006009000-dcad2701b2db982ef75e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 20V, Negative-QTOF	splash10-000i-0009002000-77c8428eb99e82151378	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 40V, Negative-QTOF	splash10-00ku-2009000000-069abf8b27b5e9613049	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 10V, Negative-QTOF	splash10-0002-0002009000-739c7d85e1a0aba4ad5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 20V, Negative-QTOF	splash10-0002-0107019000-2c151553abc5a117f431	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 40V, Negative-QTOF	splash10-014s-9144007000-ca736ace18d0388cf174	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 10V, Positive-QTOF	splash10-00kk-1229017000-95d7573b299fa52bb0fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 20V, Positive-QTOF	splash10-05u7-9210012000-1ec9841494b77fd4b5dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) 40V, Positive-QTOF	splash10-0ku6-9310013000-400a5779d3b323f2f7f8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608400

PDB ID

Not Available

ChEBI ID

73910

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate) (HMDB0062457)

MOL for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

3D MOL for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

3D SDF for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

3D-SDF for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

PDB for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

3D PDB for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

SMILES for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

INCHI for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

Structure for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

3D Structure for HMDB0062457 (cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra