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

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-16 13:19:50 UTC

Update Date

2022-03-07 02:50:54 UTC

HMDB ID

HMDB0010376

Secondary Accession Numbers

HMDB10376

Metabolite Identification

Common Name

CE(24:0)

Description

CE(24:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells.

Structure

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


  Mrv0541 02241200532D          

 53 56  0  0  1  0            999 V2000
   18.1586   -8.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4490   -7.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6078   -5.9157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6078   -6.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8934   -7.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1789   -6.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3884   -5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8934   -5.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4282   -7.1589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3884   -6.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1789   -5.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8698   -6.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9066   -8.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6447   -4.8802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6078   -5.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4216   -8.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6636   -6.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1658   -8.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4346   -6.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6499   -8.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8816   -7.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4520   -4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8747   -8.0241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0938   -4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7083   -3.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5155   -3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7718   -2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4457   -8.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7297   -8.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2209   -2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5790   -2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0169   -8.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3009   -8.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5880   -8.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8720   -8.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1591   -8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4431   -8.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7302   -7.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -8.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013   -7.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5853   -8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8724   -7.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1564   -8.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435   -7.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -8.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -7.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -7.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -8.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -7.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -8.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 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
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  END

HMDB0010376
     RDKit          3D
CE(24:0)
145148  0  0  0  0  0  0  0  0999 V2000
   16.2709    1.8286   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7739    0.4399   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8630   -0.6386   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7805   -0.5179    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8934   -1.5750    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644   -1.5253    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8847   -0.1991    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255   -0.0595    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931   -1.1020    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521   -1.1690    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561   -1.4359   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8625   -0.4570   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -0.7644   -2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -0.7056   -2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.6673   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    0.8367   -2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -0.0134   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    0.2813    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -0.4990    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.2858    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    0.9734    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    2.2758    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    2.4811    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    2.3226    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    3.2811    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    1.1245    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    0.8899    0.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5892    0.6138   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    0.7156   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -0.4438   -0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9127   -1.6828   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -0.1599    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    0.0607    2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796    0.0667    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940    0.3194    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9698   -0.6476   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889   -0.6241   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9900   -1.3956   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8159   -0.7836   -0.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1890   -1.8504    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1545    0.3602    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6476    1.6406   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6624    1.2037   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0973   -0.1070   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1765   -0.8403   -1.1999 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9871   -1.5397   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4677   -0.0609   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0794    0.4515   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4515   -0.6194    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0748   -0.0246    2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1697    0.9279    2.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4305    0.5868    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.1172    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1865    2.4620   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9626    2.3229   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    1.8259   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.3361   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8056    0.2592   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8353   -0.5038   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2923   -1.6186   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4287    0.4730    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7912   -0.6746    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8356   -1.4003    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3389   -2.5659    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9401   -2.3352    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4858   -1.7358   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4659    0.6292    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9141   -0.0645    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240    0.9752    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -0.0778   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8203   -1.0555    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225   -2.1410    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6558   -0.2354    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7611   -1.9646    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -2.4917   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4207   -1.4693   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9380   -0.6130   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    0.5669   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910   -0.0847   -3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942   -1.8068   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   -0.8678   -3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -1.5147   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    0.9992   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    1.3739   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    1.9069   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.7580   -3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    0.0251   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -1.1229   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    1.3505    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -0.1096    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -0.2963    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -1.5903    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -1.1116    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -0.5203    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    0.8383    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    1.1025    3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    3.0305    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    2.6774    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    3.5614   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    1.8682   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    1.8680    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.4538   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -0.3589   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    0.7231   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.6879   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241200532D          

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M  END
> <DATABASE_ID>
HMDB0010376

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=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/C51H92O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h32,41-42,44-48H,7-31,33-40H2,1-6H3/t42-,44+,45?,46?,47?,48?,50+,51-/m1/s1

> <INCHI_KEY>
AMUHTLRUMQYZJF-HVZUPDIGSA-N

> <FORMULA>
C51H92O2

> <MOLECULAR_WEIGHT>
737.275

> <EXACT_MASS>
736.709732188

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
101.92272862458015

> <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 tetracosanoate

> <ALOGPS_LOGP>
11.24

> <JCHEM_LOGP>
17.590492253

> <ALOGPS_LOGS>
-7.96

> <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>
231.01589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-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 tetracosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010376
     RDKit          3D
CE(24:0)
145148  0  0  0  0  0  0  0  0999 V2000
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   10.5931   -1.1020    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   37  C   UNK     0      23.227 -15.702   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.896 -14.927   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.560 -15.692   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.229 -14.917   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.893 -15.681   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.562 -14.906   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.225 -15.671   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.895 -14.896   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.558 -15.661   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.227 -14.886   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.890 -15.650   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.560 -14.875   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.223 -15.640   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.892 -14.865   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.555 -15.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.225 -14.854   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.888 -15.619   0.000  0.00  0.00           C+0
CONECT    1   23   28                                                       
CONECT    2   28                                                            
CONECT    3    4    7    8   15                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    9   11                                                  
CONECT    7    3   12   14                                                  
CONECT    8    3   11                                                       
CONECT    9    6   16   17   19                                             
CONECT   10    4   12                                                       
CONECT   11    6    8                                                       
CONECT   12    7   10                                                       
CONECT   13    5   18                                                       
CONECT   14    7   22   24                                                  
CONECT   15    3                                                            
CONECT   16    9   18   20                                                  
CONECT   17    9   21                                                       
CONECT   18   13   16                                                       
CONECT   19    9                                                            
CONECT   20   16   23                                                       
CONECT   21   17   23                                                       
CONECT   22   14   25                                                       
CONECT   23    1   20   21                                                  
CONECT   24   14                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   30   31                                                  
CONECT   28    1    2   29                                                  
CONECT   29   28   32                                                       
CONECT   30   27                                                            
CONECT   31   27                                                            
CONECT   32   29   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   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0010376
HETATM    1  C1  UNL     1      16.271   1.829  -1.096  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.774   0.440  -1.425  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.863  -0.639  -0.852  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.781  -0.518   0.661  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.893  -1.575   1.242  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.464  -1.525   0.722  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.885  -0.199   1.071  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.425  -0.060   0.564  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.593  -1.102   1.187  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.152  -1.169   0.952  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.556  -1.436  -0.366  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.862  -0.457  -1.428  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.104  -0.764  -2.722  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.622  -0.706  -2.585  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.179   0.667  -2.169  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.709   0.837  -2.045  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.007  -0.013  -1.052  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.532   0.281   0.345  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.843  -0.499   1.390  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.409  -0.286   1.655  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.942   0.973   2.236  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.101   2.276   1.592  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.423   2.481   0.264  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.050   2.323   0.332  1.00  0.00           C  
HETATM   25  O1  UNL     1      -0.778   3.281   0.689  1.00  0.00           O  
HETATM   26  O2  UNL     1      -0.619   1.124   0.001  1.00  0.00           O  
HETATM   27  C25 UNL     1      -2.015   0.890   0.035  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.589   0.614  -1.337  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.116   0.716  -1.202  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.517  -0.444  -0.309  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.913  -1.683  -0.967  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.934  -0.160   1.019  1.00  0.00           C  
HETATM   33  C31 UNL     1      -4.682   0.061   2.060  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.180   0.067   2.089  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.694   0.319   0.660  1.00  0.00           C  
HETATM   36  C34 UNL     1      -5.970  -0.648  -0.203  1.00  0.00           C  
HETATM   37  C35 UNL     1      -6.689  -0.624  -1.547  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.990  -1.396  -1.236  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.816  -0.784  -0.195  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.189  -1.850   0.838  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.154   0.360   0.552  1.00  0.00           C  
HETATM   42  C40 UNL     1      -8.648   1.641  -0.123  1.00  0.00           C  
HETATM   43  C41 UNL     1      -9.662   1.204  -1.187  1.00  0.00           C  
HETATM   44  C42 UNL     1     -10.097  -0.107  -0.587  1.00  0.00           C  
HETATM   45  C43 UNL     1     -11.176  -0.840  -1.200  1.00  0.00           C  
HETATM   46  C44 UNL     1     -10.987  -1.540  -2.504  1.00  0.00           C  
HETATM   47  C45 UNL     1     -12.468  -0.061  -1.369  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.079   0.451  -0.130  1.00  0.00           C  
HETATM   49  C47 UNL     1     -13.452  -0.619   0.870  1.00  0.00           C  
HETATM   50  C48 UNL     1     -14.075  -0.025   2.115  1.00  0.00           C  
HETATM   51  C49 UNL     1     -13.170   0.928   2.833  1.00  0.00           C  
HETATM   52  C50 UNL     1     -15.431   0.587   1.817  1.00  0.00           C  
HETATM   53  C51 UNL     1      -2.431  -0.117   1.074  1.00  0.00           C  
HETATM   54  H1  UNL     1      16.186   2.462  -2.009  1.00  0.00           H  
HETATM   55  H2  UNL     1      16.963   2.323  -0.358  1.00  0.00           H  
HETATM   56  H3  UNL     1      15.280   1.826  -0.606  1.00  0.00           H  
HETATM   57  H4  UNL     1      16.726   0.336  -2.533  1.00  0.00           H  
HETATM   58  H5  UNL     1      17.806   0.259  -1.059  1.00  0.00           H  
HETATM   59  H6  UNL     1      14.835  -0.504  -1.249  1.00  0.00           H  
HETATM   60  H7  UNL     1      16.292  -1.619  -1.088  1.00  0.00           H  
HETATM   61  H8  UNL     1      15.429   0.473   0.994  1.00  0.00           H  
HETATM   62  H9  UNL     1      16.791  -0.675   1.117  1.00  0.00           H  
HETATM   63  H10 UNL     1      14.836  -1.400   2.341  1.00  0.00           H  
HETATM   64  H11 UNL     1      15.339  -2.566   1.009  1.00  0.00           H  
HETATM   65  H12 UNL     1      12.940  -2.335   1.294  1.00  0.00           H  
HETATM   66  H13 UNL     1      13.486  -1.736  -0.359  1.00  0.00           H  
HETATM   67  H14 UNL     1      13.466   0.629   0.585  1.00  0.00           H  
HETATM   68  H15 UNL     1      12.914  -0.064   2.162  1.00  0.00           H  
HETATM   69  H16 UNL     1      11.124   0.975   0.845  1.00  0.00           H  
HETATM   70  H17 UNL     1      11.550  -0.078  -0.524  1.00  0.00           H  
HETATM   71  H18 UNL     1      10.820  -1.056   2.306  1.00  0.00           H  
HETATM   72  H19 UNL     1      11.022  -2.141   0.933  1.00  0.00           H  
HETATM   73  H20 UNL     1       8.656  -0.235   1.430  1.00  0.00           H  
HETATM   74  H21 UNL     1       8.761  -1.965   1.700  1.00  0.00           H  
HETATM   75  H22 UNL     1       8.833  -2.492  -0.722  1.00  0.00           H  
HETATM   76  H23 UNL     1       7.421  -1.469  -0.252  1.00  0.00           H  
HETATM   77  H24 UNL     1       9.938  -0.613  -1.765  1.00  0.00           H  
HETATM   78  H25 UNL     1       8.768   0.567  -1.092  1.00  0.00           H  
HETATM   79  H26 UNL     1       8.491  -0.085  -3.509  1.00  0.00           H  
HETATM   80  H27 UNL     1       8.394  -1.807  -3.004  1.00  0.00           H  
HETATM   81  H28 UNL     1       6.201  -0.868  -3.609  1.00  0.00           H  
HETATM   82  H29 UNL     1       6.274  -1.515  -1.922  1.00  0.00           H  
HETATM   83  H30 UNL     1       6.651   0.999  -1.220  1.00  0.00           H  
HETATM   84  H31 UNL     1       6.535   1.374  -2.947  1.00  0.00           H  
HETATM   85  H32 UNL     1       4.534   1.907  -1.731  1.00  0.00           H  
HETATM   86  H33 UNL     1       4.204   0.758  -3.048  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.939   0.025  -1.172  1.00  0.00           H  
HETATM   88  H35 UNL     1       4.263  -1.123  -1.222  1.00  0.00           H  
HETATM   89  H36 UNL     1       4.644   1.351   0.477  1.00  0.00           H  
HETATM   90  H37 UNL     1       5.600  -0.110   0.317  1.00  0.00           H  
HETATM   91  H38 UNL     1       4.390  -0.296   2.357  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.083  -1.590   1.192  1.00  0.00           H  
HETATM   93  H40 UNL     1       2.096  -1.112   2.379  1.00  0.00           H  
HETATM   94  H41 UNL     1       1.768  -0.520   0.753  1.00  0.00           H  
HETATM   95  H42 UNL     1       0.823   0.838   2.427  1.00  0.00           H  
HETATM   96  H43 UNL     1       2.335   1.103   3.306  1.00  0.00           H  
HETATM   97  H44 UNL     1       1.601   3.031   2.318  1.00  0.00           H  
HETATM   98  H45 UNL     1       3.137   2.677   1.508  1.00  0.00           H  
HETATM   99  H46 UNL     1       1.668   3.561  -0.013  1.00  0.00           H  
HETATM  100  H47 UNL     1       1.839   1.868  -0.516  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.476   1.868   0.369  1.00  0.00           H  
HETATM  102  H49 UNL     1      -2.250   1.454  -1.983  1.00  0.00           H  
HETATM  103  H50 UNL     1      -2.316  -0.359  -1.747  1.00  0.00           H  
HETATM  104  H51 UNL     1      -4.616   0.723  -2.169  1.00  0.00           H  
HETATM  105  H52 UNL     1      -4.300   1.688  -0.696  1.00  0.00           H  
HETATM  106  H53 UNL     1      -3.938  -1.549  -2.064  1.00  0.00           H  
HETATM  107  H54 UNL     1      -4.561  -2.572  -0.744  1.00  0.00           H  
HETATM  108  H55 UNL     1      -2.919  -1.926  -0.603  1.00  0.00           H  
HETATM  109  H56 UNL     1      -4.195   0.264   3.017  1.00  0.00           H  
HETATM  110  H57 UNL     1      -6.597   0.806   2.788  1.00  0.00           H  
HETATM  111  H58 UNL     1      -6.545  -0.933   2.376  1.00  0.00           H  
HETATM  112  H59 UNL     1      -6.291   1.347   0.414  1.00  0.00           H  
HETATM  113  H60 UNL     1      -6.120  -1.666   0.270  1.00  0.00           H  
HETATM  114  H61 UNL     1      -6.128  -1.256  -2.265  1.00  0.00           H  
HETATM  115  H62 UNL     1      -6.865   0.391  -1.882  1.00  0.00           H  
HETATM  116  H63 UNL     1      -7.552  -2.370  -0.832  1.00  0.00           H  
HETATM  117  H64 UNL     1      -8.464  -1.724  -2.167  1.00  0.00           H  
HETATM  118  H65 UNL     1      -8.267  -2.239   1.336  1.00  0.00           H  
HETATM  119  H66 UNL     1      -9.624  -2.723   0.301  1.00  0.00           H  
HETATM  120  H67 UNL     1      -9.932  -1.469   1.542  1.00  0.00           H  
HETATM  121  H68 UNL     1      -8.593   0.377   1.573  1.00  0.00           H  
HETATM  122  H69 UNL     1      -9.105   2.341   0.593  1.00  0.00           H  
HETATM  123  H70 UNL     1      -7.782   2.167  -0.569  1.00  0.00           H  
HETATM  124  H71 UNL     1      -9.116   1.146  -2.118  1.00  0.00           H  
HETATM  125  H72 UNL     1     -10.494   1.921  -1.150  1.00  0.00           H  
HETATM  126  H73 UNL     1     -10.498   0.237   0.447  1.00  0.00           H  
HETATM  127  H74 UNL     1     -11.471  -1.666  -0.473  1.00  0.00           H  
HETATM  128  H75 UNL     1     -10.400  -1.042  -3.261  1.00  0.00           H  
HETATM  129  H76 UNL     1     -10.611  -2.595  -2.406  1.00  0.00           H  
HETATM  130  H77 UNL     1     -11.995  -1.715  -3.020  1.00  0.00           H  
HETATM  131  H78 UNL     1     -13.212  -0.723  -1.879  1.00  0.00           H  
HETATM  132  H79 UNL     1     -12.308   0.789  -2.064  1.00  0.00           H  
HETATM  133  H80 UNL     1     -12.538   1.297   0.344  1.00  0.00           H  
HETATM  134  H81 UNL     1     -14.068   0.908  -0.442  1.00  0.00           H  
HETATM  135  H82 UNL     1     -12.594  -1.253   1.173  1.00  0.00           H  
HETATM  136  H83 UNL     1     -14.211  -1.300   0.435  1.00  0.00           H  
HETATM  137  H84 UNL     1     -14.272  -0.887   2.805  1.00  0.00           H  
HETATM  138  H85 UNL     1     -13.312   0.852   3.935  1.00  0.00           H  
HETATM  139  H86 UNL     1     -13.423   1.976   2.553  1.00  0.00           H  
HETATM  140  H87 UNL     1     -12.119   0.679   2.626  1.00  0.00           H  
HETATM  141  H88 UNL     1     -16.101  -0.264   1.535  1.00  0.00           H  
HETATM  142  H89 UNL     1     -15.827   0.969   2.786  1.00  0.00           H  
HETATM  143  H90 UNL     1     -15.383   1.359   1.047  1.00  0.00           H  
HETATM  144  H91 UNL     1      -2.105   0.288   2.057  1.00  0.00           H  
HETATM  145  H92 UNL     1      -1.980  -1.106   0.968  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   89   90
CONECT   19   20   91   92
CONECT   20   21   93   94
CONECT   21   22   95   96
CONECT   22   23   97   98
CONECT   23   24   99  100
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   53  101
CONECT   28   29  102  103
CONECT   29   30  104  105
CONECT   30   31   32   36
CONECT   31  106  107  108
CONECT   32   33   33   53
CONECT   33   34  109
CONECT   34   35  110  111
CONECT   35   36   41  112
CONECT   36   37  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40   41   44
CONECT   40  118  119  120
CONECT   41   42  121
CONECT   42   43  122  123
CONECT   43   44  124  125
CONECT   44   45  126
CONECT   45   46   47  127
CONECT   46  128  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51   52  137
CONECT   51  138  139  140
CONECT   52  141  142  143
CONECT   53  144  145
END

HMDB0010376
     RDKit          3D
CE(24:0)
145148  0  0  0  0  0  0  0  0999 V2000
   16.2709    1.8286   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7739    0.4399   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8630   -0.6386   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7805   -0.5179    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8934   -1.5750    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644   -1.5253    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8847   -0.1991    1.0714 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
Cholesterol Ester(24:0/0:0)	Lipid Annotator, HMDB
24:0 cholesterol ester	Lipid Annotator, HMDB
1-lignoceroyl-cholesterol	Lipid Annotator, HMDB
CE(24:0/0:0)	Lipid Annotator, HMDB
CE(24:0)	Lipid Annotator
Cholesterol Ester(24:0)	Lipid Annotator, HMDB
cholesterol 1-lignoceroate	Lipid Annotator, HMDB
cholesteryl 1-lignoceroate	Lipid Annotator, HMDB
cholesterol 1-lignoceroic acid	Lipid Annotator, HMDB
cholesteryl 1-tetracosanoate	Lipid Annotator, HMDB
cholesteryl 1-tetracosanoic acid	Lipid Annotator, HMDB
cholesterol 1-tetracosanoate	Lipid Annotator, HMDB
cholesteryl 1-lignoceroic acid	Lipid Annotator, HMDB
1-tetracosanoyl-cholesterol	Lipid Annotator, HMDB
cholesterol 1-tetracosanoic acid	Lipid Annotator, HMDB
(2R,5S,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl tetracosanoic acid	Generator

Chemical Formula

C₅₁H₉₂O₂

Average Molecular Weight

737.275

Monoisotopic Molecular Weight

736.709732188

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 tetracosanoate

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 tetracosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=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/C51H92O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h32,41-42,44-48H,7-31,33-40H2,1-6H3/t42-,44+,45?,46?,47?,48?,50+,51-/m1/s1

InChI Key

AMUHTLRUMQYZJF-HVZUPDIGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

Alternative Parents

Substituents

1,2-diacylglycerophosphoglycerol
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.0e-06 g/L	ALOGPS
logP	11.24	ALOGPS
logP	17.59	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	29	ChemAxon
Refractivity	231.02 m³·mol⁻¹	ChemAxon
Polarizability	101.92 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]+	287.573	31661259
DarkChem	[M-H]-	277.618	31661259
DeepCCS	[M+H]+	278.788	30932474
DeepCCS	[M-H]-	276.963	30932474
DeepCCS	[M-2H]-	310.205	30932474
DeepCCS	[M+Na]+	284.394	30932474
AllCCS	[M+H]+	277.1	32859911
AllCCS	[M+H-H2O]+	277.0	32859911
AllCCS	[M+NH4]+	277.2	32859911
AllCCS	[M+Na]+	277.2	32859911
AllCCS	[M-H]-	239.5	32859911
AllCCS	[M+Na-2H]-	246.7	32859911
AllCCS	[M+HCOO]-	254.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(24:0)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	4588.5	Standard polar	33892256
CE(24:0)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	5389.8	Standard non polar	33892256
CE(24:0)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	5285.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 10V, Positive-QTOF	splash10-000i-1109002600-bc275e1180f9ae6e9821	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 20V, Positive-QTOF	splash10-0lki-2009001000-1557c76dcd9a013929a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 40V, Positive-QTOF	splash10-0adi-3109002000-ed74c96cd35425dde873	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 10V, Negative-QTOF	splash10-000i-0006000900-96475ef678906d201f63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 20V, Negative-QTOF	splash10-000i-0009000200-ee5d2fb2d4abd96e851f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 40V, Negative-QTOF	splash10-014u-2009000000-d2cc08d328f543149902	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 10V, Negative-QTOF	splash10-000i-0002000900-c71507992d9f6c88e7a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 20V, Negative-QTOF	splash10-000i-0005000900-e79eac822918d050e843	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 40V, Negative-QTOF	splash10-000i-4309607700-2a40c8d0ffaf92b7e40f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 10V, Positive-QTOF	splash10-00kr-5029001500-8d0e6ed32fd85dd30640	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 20V, Positive-QTOF	splash10-05mo-9013001100-97de6463028e8e23237d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(24:0) 40V, Positive-QTOF	splash10-052f-9210000000-6ba2a2d102148c1e4327	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

All Tissues

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.92 +/- 0.55 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	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

FDB027727

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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(24:0) (HMDB0010376)

MOL for HMDB0010376 (CE(24:0))

3D MOL for HMDB0010376 (CE(24:0))

3D SDF for HMDB0010376 (CE(24:0))

3D-SDF for HMDB0010376 (CE(24:0))

PDB for HMDB0010376 (CE(24:0))

3D PDB for HMDB0010376 (CE(24:0))

SMILES for HMDB0010376 (CE(24:0))

INCHI for HMDB0010376 (CE(24:0))

Structure for HMDB0010376 (CE(24:0))

3D Structure for HMDB0010376 (CE(24:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes