Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-09-06 12:15:09 UTC

Update Date

2022-11-30 19:02:48 UTC

HMDB ID

HMDB0006738

Secondary Accession Numbers

HMDB06738

Metabolite Identification

Common Name

CE(19:0)

Description

Cholesteryl nonadecanoic acid is a cholesteryl ester. Cholesteryl ester (CE) is the major transport and storage form of cholesterol in lipoprotein particles and most cell types. Molecular composition of CE species is of high interest for arteriosclerosis research, i.e., as components of lipoprotein subclasses or in studies investigating the mechanisms involved in the generation of lipid laden foam cells. Thus, it has been shown that CE species in circulating plasma are strongly correlated with development of coronary heart disease. This may be related to specific CE species profiles generated by enzymes involved in lipoprotein metabolism like lecithin:cholesterol acyltransferase (EC 2.3.1.43, LCAT), acyl-coenzyme A:cholesterol acyltransferase 2 (EC 2.3.1.26, ACAT2) or cholesteryl ester transfer protein (CETP). The cholesteryl ester transfer protein has a key role in the metabolism of high-density lipoprotein (HDL), mediating the exchange of lipids between lipoproteins, resulting in the net transfer of cholesteryl ester from HDL to other lipoproteins and in the subsequent uptake of cholesterol by hepatocytes. By increasing the cholesteryl ester content of low-density and very-low-density lipoproteins, CETP promotes the atherogenicity of these lipoproteins. In addition, high plasma concentrations of CETP are associated with reduced concentrations of HDL cholesterol. (PMID: 16458590 , 9420339 ).

Structure

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


  Mrv0541 02231220502D          

 52 55  0  0  1  0            999 V2000
   20.0907   -9.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3810   -8.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5400   -6.8673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5400   -7.6923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8256   -8.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1111   -7.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3206   -6.6159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8256   -6.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3604   -8.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3206   -7.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1111   -6.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8021   -7.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8388   -8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5770   -5.8319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5400   -6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3537   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5956   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0980   -9.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3667   -7.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5819   -9.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8137   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3842   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8067   -8.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0260   -5.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6406   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4478   -4.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7041   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3778   -8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6618   -9.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1532   -3.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5113   -3.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9490   -8.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2329   -9.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5200   -8.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8040   -9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0911   -8.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3750   -9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6621   -8.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9460   -9.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2333   -8.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5172   -9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043   -8.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0883   -9.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3754   -8.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593   -9.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -8.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -8.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   -8.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7947   -7.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1602   -8.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0425   -6.4075    0.0000 H   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
  4 49  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 50  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 51  1  6  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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 52  1  6  0  0  0
M  END

HMDB0006738
     RDKit          3D
CE(19:0)
130133  0  0  0  0  0  0  0  0999 V2000
   15.2609   -1.9558    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5307   -0.8184   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7212    0.4284   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1257    0.8211    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5122    1.9556    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878    2.0945    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565    1.7809    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7062    0.3247    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4377    0.0521    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5468    0.6241   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605    0.2866   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.8519   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    0.5570   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.9157   -1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.2672   -2.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -0.7665   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.3866   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.9329    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -1.2305   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -1.7813   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.8460    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.0877   -0.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5431   -2.1302    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -2.3470    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.0391    0.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6869   -0.6146    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -0.0660   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    0.6074   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738    0.4008   -1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    0.1358   -0.5112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1789   -1.2131   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9703   -1.8903    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4738   -1.7580    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   -0.3383    0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3814    0.4688    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    0.1536   -0.6860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7143    1.5416   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1352    1.4371   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2596   -0.0008    0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3176   -0.3680    1.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3833   -1.8822    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7066    0.1414    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9532    1.5972    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3545    2.0834    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1995    1.8505   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4787    0.4313   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6448    2.5563   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.2018   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9784   -1.8129    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4325   -2.9303   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2382   -1.9464    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1734   -1.1347   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5888   -0.5672   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7057    0.2642   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1375    1.2137   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1105   -0.0752    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2562    1.0231    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374    2.8987    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488    2.2414    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1873    1.5054    3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0290    3.1955    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039    2.2914    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352    2.2289    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4782   -0.3455    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3713    0.0242    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2384   -1.0218    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772    0.5720    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6128    1.7377   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860    0.1771   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585    0.5912   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -0.8382   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    1.9227   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335    0.2904    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    1.0666   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    1.0209   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7787   -1.5143   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988   -1.2422   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -2.3460   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.7035   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    0.3207   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.1030   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -2.5108   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -1.3095   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.3243    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.1918    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.5456   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -3.0595    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -1.7345    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -2.6460   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -3.1425    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -1.5112    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    0.0758    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.0573    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    1.3248   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    1.2749   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.5225   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    0.9558    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -1.8548   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -3.0004    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540   -1.6618    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9193   -2.2777    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7480   -2.3293   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6706    1.2693    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    0.9442    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886   -0.1784    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237   -0.5032   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082    2.3041   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885    1.7742   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8499    1.6259   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    2.1685    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3914   -0.5503   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275   -0.0357    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4988   -2.1372    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9580   -2.4156    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0513   -2.2243    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1913   -0.3046    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3139   -0.3320    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3993    2.2395    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5153    1.9316    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2911    3.2065    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8418    1.7055    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1767    2.4206    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9471    0.0320   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5884    0.3367   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4424   -0.2413    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3998    3.6055   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8152    1.9969   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4783    2.5768   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.8486   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.8482    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 27 48  1  0
 48 22  1  0
 31 25  1  0
 39 34  1  0
 36 30  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 22 86  1  6
 23 87  1  0
 23 88  1  0
 24 89  1  0
 24 90  1  0
 26 91  1  0
 26 92  1  0
 26 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  1
 31 98  1  6
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 35103  1  0
 35104  1  0
 35105  1  0
 36106  1  6
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  6
 40112  1  1
 41113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 47128  1  0
 48129  1  0
 48130  1  0
M  END


  Mrv0541 02231220502D          

 52 55  0  0  1  0            999 V2000
   20.0907   -9.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3810   -8.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5400   -6.8673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5400   -7.6923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8256   -8.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1111   -7.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3206   -6.6159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8256   -6.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3604   -8.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3206   -7.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1111   -6.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8021   -7.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8388   -8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5770   -5.8319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5400   -6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3537   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5956   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0980   -9.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3667   -7.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5819   -9.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8137   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3842   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8067   -8.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0260   -5.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6406   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4478   -4.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7041   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3778   -8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6618   -9.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1532   -3.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5113   -3.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9490   -8.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2329   -9.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5200   -8.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8040   -9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0911   -8.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3750   -9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6621   -8.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9460   -9.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2333   -8.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5172   -9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043   -8.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0883   -9.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3754   -8.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593   -9.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -8.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -8.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   -8.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7947   -7.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1602   -8.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0425   -6.4075    0.0000 H   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
  4 49  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 50  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 51  1  6  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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 52  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006738

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-44(47)48-39-31-33-45(5)38(35-39)27-28-40-42-30-29-41(37(4)25-23-24-36(2)3)46(42,6)34-32-43(40)45/h27,36-37,39-43H,7-26,28-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

> <INCHI_KEY>
VHYWECIJXTVRSG-TVDLSCFRSA-N

> <FORMULA>
C46H82O2

> <MOLECULAR_WEIGHT>
667.1421

> <EXACT_MASS>
666.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
91.5473536815463

> <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[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl nonadecanoate

> <ALOGPS_LOGP>
10.88

> <JCHEM_LOGP>
15.367648928000001

> <ALOGPS_LOGS>
-7.97

> <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>
208.01089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl nonadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006738
     RDKit          3D
CE(19:0)
130133  0  0  0  0  0  0  0  0999 V2000
   15.2609   -1.9558    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5307   -0.8184   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7212    0.4284   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1257    0.8211    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5122    1.9556    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878    2.0945    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565    1.7809    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7062    0.3247    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4377    0.0521    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5468    0.6241   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605    0.2866   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.8519   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    0.5570   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.9157   -1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.2672   -2.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -0.7665   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.3866   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.9329    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -1.2305   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -1.7813   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.8460    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.0877   -0.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5431   -2.1302    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -2.3470    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.0391    0.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6869   -0.6146    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -0.0660   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    0.6074   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738    0.4008   -1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    0.1358   -0.5112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1789   -1.2131   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9703   -1.8903    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4738   -1.7580    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   -0.3383    0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3814    0.4688    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    0.1536   -0.6860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7143    1.5416   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1352    1.4371   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2596   -0.0008    0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3176   -0.3680    1.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3833   -1.8822    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7066    0.1414    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9532    1.5972    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3545    2.0834    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1995    1.8505   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4787    0.4313   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6448    2.5563   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.2018   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9784   -1.8129    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4325   -2.9303   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2382   -1.9464    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1734   -1.1347   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5888   -0.5672   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7057    0.2642   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1375    1.2137   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1105   -0.0752    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2562    1.0231    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374    2.8987    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488    2.2414    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1873    1.5054    3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0290    3.1955    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039    2.2914    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352    2.2289    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4782   -0.3455    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3713    0.0242    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2384   -1.0218    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772    0.5720    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6128    1.7377   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860    0.1771   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585    0.5912   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -0.8382   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    1.9227   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335    0.2904    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    1.0666   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    1.0209   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7787   -1.5143   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988   -1.2422   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -2.3460   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.7035   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    0.3207   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.1030   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -2.5108   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -1.3095   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.3243    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.1918    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.5456   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -3.0595    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -1.7345    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -2.6460   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -3.1425    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -1.5112    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    0.0758    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.0573    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    1.3248   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    1.2749   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.5225   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    0.9558    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -1.8548   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -3.0004    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540   -1.6618    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9193   -2.2777    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7480   -2.3293   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6706    1.2693    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    0.9442    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886   -0.1784    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237   -0.5032   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082    2.3041   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885    1.7742   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8499    1.6259   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    2.1685    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3914   -0.5503   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275   -0.0357    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4988   -2.1372    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9580   -2.4156    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0513   -2.2243    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1913   -0.3046    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3139   -0.3320    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3993    2.2395    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5153    1.9316    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2911    3.2065    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8418    1.7055    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1767    2.4206    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9471    0.0320   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5884    0.3367   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4424   -0.2413    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3998    3.6055   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8152    1.9969   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4783    2.5768   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.8486   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.8482    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 27 48  1  0
 48 22  1  0
 31 25  1  0
 39 34  1  0
 36 30  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 22 86  1  6
 23 87  1  0
 23 88  1  0
 24 89  1  0
 24 90  1  0
 26 91  1  0
 26 92  1  0
 26 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  1
 31 98  1  6
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 35103  1  0
 35104  1  0
 35105  1  0
 36106  1  6
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  6
 40112  1  1
 41113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 47128  1  0
 48129  1  0
 48130  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      37.503 -17.520   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.178 -15.205   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      45.808 -12.819   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      45.808 -14.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.474 -15.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.141 -14.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.265 -12.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.474 -12.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.739 -15.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.265 -14.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.141 -12.819   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.164 -13.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.499 -16.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.744 -10.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.808 -11.279   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.727 -16.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.312 -14.271   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.116 -17.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.751 -13.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.286 -17.590   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.852 -15.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.251 -10.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.839 -16.755   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.715  -9.740   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.729  -9.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.236  -8.787   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      51.714  -7.323   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.172 -16.745   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.835 -17.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.686  -6.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.221  -7.006   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.505 -16.734   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.168 -17.499   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.837 -16.724   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.501 -17.489   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.170 -16.714   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.833 -17.479   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.503 -16.703   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.166 -17.468   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.835 -16.693   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.499 -17.458   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.168 -16.683   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.831 -17.448   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.501 -16.673   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.164 -17.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.833 -16.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.497 -17.427   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.166 -16.652   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      45.938 -15.584   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      44.417 -13.658   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      43.232 -16.079   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      48.613 -11.961   0.000  0.00  0.00           H+0
CONECT    1   23   28                                                       
CONECT    2   28                                                            
CONECT    3    4    7    8   15                                             
CONECT    4    3    5   10   49                                             
CONECT    5    4    6   13   50                                             
CONECT    6    5    9   11   51                                             
CONECT    7    3   12   14   52                                             
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                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0006738
HETATM    1  C1  UNL     1      15.261  -1.956   0.217  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.531  -0.818  -0.758  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.721   0.428  -0.366  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.126   0.821   1.009  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.512   1.956   1.665  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.188   2.094   2.213  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.957   1.781   1.471  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.706   0.325   1.340  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.438   0.052   0.547  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.547   0.624  -0.824  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.261   0.287  -1.596  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.054   0.852  -0.908  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.821   0.557  -1.716  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.654  -0.916  -1.887  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.398  -1.267  -2.666  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.158  -0.767  -1.925  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.055  -1.387  -0.574  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.903  -0.933   0.256  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.593  -1.230  -0.353  1.00  0.00           C  
HETATM   20  O1  UNL     1       1.476  -1.781  -1.457  1.00  0.00           O  
HETATM   21  O2  UNL     1       0.469  -0.846   0.409  1.00  0.00           O  
HETATM   22  C20 UNL     1      -0.825  -1.088  -0.100  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.543  -2.130   0.736  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.957  -2.347   0.251  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.740  -1.039   0.304  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.687  -0.615   1.773  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.002  -0.066  -0.527  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.545   0.607  -1.529  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.974   0.401  -1.866  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.675   0.136  -0.511  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.179  -1.213  -0.107  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.970  -1.890   0.939  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.474  -1.758   0.727  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.834  -0.338   0.590  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.381   0.469   1.783  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.132   0.154  -0.686  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.714   1.542  -0.786  1.00  0.00           C  
HETATM   38  C36 UNL     1      -9.135   1.437  -0.194  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.260  -0.001   0.226  1.00  0.00           C  
HETATM   40  C38 UNL     1     -10.318  -0.368   1.154  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.383  -1.882   1.329  1.00  0.00           C  
HETATM   42  C40 UNL     1     -11.707   0.141   1.019  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.953   1.597   1.131  1.00  0.00           C  
HETATM   44  C42 UNL     1     -13.354   2.083   1.095  1.00  0.00           C  
HETATM   45  C43 UNL     1     -14.200   1.851  -0.081  1.00  0.00           C  
HETATM   46  C44 UNL     1     -14.479   0.431  -0.423  1.00  0.00           C  
HETATM   47  C45 UNL     1     -13.645   2.556  -1.333  1.00  0.00           C  
HETATM   48  C46 UNL     1      -1.578   0.202  -0.232  1.00  0.00           C  
HETATM   49  H1  UNL     1      15.978  -1.813   1.065  1.00  0.00           H  
HETATM   50  H2  UNL     1      15.433  -2.930  -0.291  1.00  0.00           H  
HETATM   51  H3  UNL     1      14.238  -1.946   0.611  1.00  0.00           H  
HETATM   52  H4  UNL     1      15.173  -1.135  -1.771  1.00  0.00           H  
HETATM   53  H5  UNL     1      16.589  -0.567  -0.707  1.00  0.00           H  
HETATM   54  H6  UNL     1      13.706   0.264  -0.621  1.00  0.00           H  
HETATM   55  H7  UNL     1      15.137   1.214  -1.111  1.00  0.00           H  
HETATM   56  H8  UNL     1      15.110  -0.075   1.710  1.00  0.00           H  
HETATM   57  H9  UNL     1      16.256   1.023   0.943  1.00  0.00           H  
HETATM   58  H10 UNL     1      14.737   2.899   0.987  1.00  0.00           H  
HETATM   59  H11 UNL     1      15.249   2.241   2.539  1.00  0.00           H  
HETATM   60  H12 UNL     1      13.187   1.505   3.227  1.00  0.00           H  
HETATM   61  H13 UNL     1      13.029   3.195   2.579  1.00  0.00           H  
HETATM   62  H14 UNL     1      12.004   2.291   0.460  1.00  0.00           H  
HETATM   63  H15 UNL     1      11.035   2.229   1.934  1.00  0.00           H  
HETATM   64  H16 UNL     1      12.478  -0.345   1.058  1.00  0.00           H  
HETATM   65  H17 UNL     1      11.371   0.024   2.433  1.00  0.00           H  
HETATM   66  H18 UNL     1      10.238  -1.022   0.485  1.00  0.00           H  
HETATM   67  H19 UNL     1       9.577   0.572   1.047  1.00  0.00           H  
HETATM   68  H20 UNL     1      10.613   1.738  -0.774  1.00  0.00           H  
HETATM   69  H21 UNL     1      11.386   0.177  -1.412  1.00  0.00           H  
HETATM   70  H22 UNL     1       9.359   0.591  -2.645  1.00  0.00           H  
HETATM   71  H23 UNL     1       9.237  -0.838  -1.609  1.00  0.00           H  
HETATM   72  H24 UNL     1       8.173   1.923  -0.678  1.00  0.00           H  
HETATM   73  H25 UNL     1       7.933   0.290   0.067  1.00  0.00           H  
HETATM   74  H26 UNL     1       5.967   1.067  -1.221  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.902   1.021  -2.722  1.00  0.00           H  
HETATM   76  H28 UNL     1       6.779  -1.514  -0.982  1.00  0.00           H  
HETATM   77  H29 UNL     1       7.499  -1.242  -2.567  1.00  0.00           H  
HETATM   78  H30 UNL     1       5.375  -2.346  -2.809  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.440  -0.703  -3.620  1.00  0.00           H  
HETATM   80  H32 UNL     1       4.219   0.321  -1.844  1.00  0.00           H  
HETATM   81  H33 UNL     1       3.308  -1.103  -2.567  1.00  0.00           H  
HETATM   82  H34 UNL     1       3.925  -2.511  -0.693  1.00  0.00           H  
HETATM   83  H35 UNL     1       5.022  -1.309  -0.002  1.00  0.00           H  
HETATM   84  H36 UNL     1       2.953  -1.324   1.302  1.00  0.00           H  
HETATM   85  H37 UNL     1       3.016   0.192   0.405  1.00  0.00           H  
HETATM   86  H38 UNL     1      -0.716  -1.546  -1.102  1.00  0.00           H  
HETATM   87  H39 UNL     1      -0.974  -3.059   0.761  1.00  0.00           H  
HETATM   88  H40 UNL     1      -1.607  -1.735   1.768  1.00  0.00           H  
HETATM   89  H41 UNL     1      -2.900  -2.646  -0.814  1.00  0.00           H  
HETATM   90  H42 UNL     1      -3.460  -3.142   0.799  1.00  0.00           H  
HETATM   91  H43 UNL     1      -3.667  -1.511   2.406  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.518   0.076   2.022  1.00  0.00           H  
HETATM   93  H45 UNL     1      -2.746  -0.057   1.950  1.00  0.00           H  
HETATM   94  H46 UNL     1      -2.927   1.325  -2.113  1.00  0.00           H  
HETATM   95  H47 UNL     1      -5.428   1.275  -2.358  1.00  0.00           H  
HETATM   96  H48 UNL     1      -5.040  -0.522  -2.479  1.00  0.00           H  
HETATM   97  H49 UNL     1      -5.259   0.956   0.135  1.00  0.00           H  
HETATM   98  H50 UNL     1      -5.193  -1.855  -1.027  1.00  0.00           H  
HETATM   99  H51 UNL     1      -5.779  -3.000   0.829  1.00  0.00           H  
HETATM  100  H52 UNL     1      -5.754  -1.662   1.977  1.00  0.00           H  
HETATM  101  H53 UNL     1      -7.919  -2.278   1.584  1.00  0.00           H  
HETATM  102  H54 UNL     1      -7.748  -2.329  -0.202  1.00  0.00           H  
HETATM  103  H55 UNL     1      -6.671   1.269   1.510  1.00  0.00           H  
HETATM  104  H56 UNL     1      -8.298   0.944   2.217  1.00  0.00           H  
HETATM  105  H57 UNL     1      -6.989  -0.178   2.563  1.00  0.00           H  
HETATM  106  H58 UNL     1      -7.424  -0.503  -1.502  1.00  0.00           H  
HETATM  107  H59 UNL     1      -7.108   2.304  -0.300  1.00  0.00           H  
HETATM  108  H60 UNL     1      -7.788   1.774  -1.865  1.00  0.00           H  
HETATM  109  H61 UNL     1      -9.850   1.626  -1.039  1.00  0.00           H  
HETATM  110  H62 UNL     1      -9.142   2.168   0.608  1.00  0.00           H  
HETATM  111  H63 UNL     1      -9.391  -0.550  -0.788  1.00  0.00           H  
HETATM  112  H64 UNL     1     -10.028  -0.036   2.241  1.00  0.00           H  
HETATM  113  H65 UNL     1     -11.499  -2.137   1.237  1.00  0.00           H  
HETATM  114  H66 UNL     1      -9.958  -2.416   0.462  1.00  0.00           H  
HETATM  115  H67 UNL     1     -10.051  -2.224   2.312  1.00  0.00           H  
HETATM  116  H68 UNL     1     -12.191  -0.305   0.097  1.00  0.00           H  
HETATM  117  H69 UNL     1     -12.314  -0.332   1.850  1.00  0.00           H  
HETATM  118  H70 UNL     1     -11.399   2.239   0.402  1.00  0.00           H  
HETATM  119  H71 UNL     1     -11.515   1.932   2.126  1.00  0.00           H  
HETATM  120  H72 UNL     1     -13.291   3.207   1.316  1.00  0.00           H  
HETATM  121  H73 UNL     1     -13.842   1.705   2.055  1.00  0.00           H  
HETATM  122  H74 UNL     1     -15.177   2.421   0.095  1.00  0.00           H  
HETATM  123  H75 UNL     1     -13.947   0.032  -1.304  1.00  0.00           H  
HETATM  124  H76 UNL     1     -15.588   0.337  -0.752  1.00  0.00           H  
HETATM  125  H77 UNL     1     -14.442  -0.241   0.454  1.00  0.00           H  
HETATM  126  H78 UNL     1     -13.400   3.605  -1.086  1.00  0.00           H  
HETATM  127  H79 UNL     1     -12.815   1.997  -1.765  1.00  0.00           H  
HETATM  128  H80 UNL     1     -14.478   2.577  -2.064  1.00  0.00           H  
HETATM  129  H81 UNL     1      -1.130   0.849  -1.046  1.00  0.00           H  
HETATM  130  H82 UNL     1      -1.458   0.848   0.680  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   48   86
CONECT   23   24   87   88
CONECT   24   25   89   90
CONECT   25   26   27   31
CONECT   26   91   92   93
CONECT   27   28   28   48
CONECT   28   29   94
CONECT   29   30   95   96
CONECT   30   31   36   97
CONECT   31   32   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35   36   39
CONECT   35  103  104  105
CONECT   36   37  106
CONECT   37   38  107  108
CONECT   38   39  109  110
CONECT   39   40  111
CONECT   40   41   42  112
CONECT   41  113  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46   47  122
CONECT   46  123  124  125
CONECT   47  126  127  128
CONECT   48  129  130
END

HMDB0006738
     RDKit          3D
CE(19:0)
130133  0  0  0  0  0  0  0  0999 V2000
   15.2609   -1.9558    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5307   -0.8184   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7212    0.4284   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1257    0.8211    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5122    1.9556    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878    2.0945    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565    1.7809    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7062    0.3247    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4377    0.0521    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5468    0.6241   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605    0.2866   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.8519   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    0.5570   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.9157   -1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.2672   -2.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -0.7665   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.3866   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.9329    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -1.2305   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -1.7813   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.8460    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.0877   -0.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5431   -2.1302    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -2.3470    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.0391    0.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6869   -0.6146    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -0.0660   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    0.6074   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738    0.4008   -1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    0.1358   -0.5112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1789   -1.2131   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9703   -1.8903    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4738   -1.7580    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   -0.3383    0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3814    0.4688    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    0.1536   -0.6860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7143    1.5416   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1352    1.4371   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2596   -0.0008    0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3176   -0.3680    1.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3833   -1.8822    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7066    0.1414    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9532    1.5972    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3545    2.0834    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1995    1.8505   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4787    0.4313   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6448    2.5563   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.2018   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9784   -1.8129    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4325   -2.9303   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2382   -1.9464    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1734   -1.1347   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5888   -0.5672   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7057    0.2642   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1375    1.2137   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1105   -0.0752    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2562    1.0231    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374    2.8987    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488    2.2414    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1873    1.5054    3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0290    3.1955    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039    2.2914    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352    2.2289    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4782   -0.3455    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3713    0.0242    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2384   -1.0218    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772    0.5720    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6128    1.7377   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860    0.1771   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585    0.5912   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -0.8382   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    1.9227   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335    0.2904    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    1.0666   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    1.0209   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7787   -1.5143   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988   -1.2422   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -2.3460   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.7035   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    0.3207   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.1030   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -2.5108   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -1.3095   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.3243    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.1918    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.5456   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -3.0595    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -1.7345    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -2.6460   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -3.1425    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -1.5112    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    0.0758    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.0573    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    1.3248   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    1.2749   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.5225   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    0.9558    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -1.8548   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -3.0004    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540   -1.6618    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9193   -2.2777    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7480   -2.3293   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6706    1.2693    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    0.9442    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886   -0.1784    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237   -0.5032   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082    2.3041   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885    1.7742   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8499    1.6259   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    2.1685    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3914   -0.5503   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275   -0.0357    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4988   -2.1372    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9580   -2.4156    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0513   -2.2243    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1913   -0.3046    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3139   -0.3320    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3993    2.2395    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5153    1.9316    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2911    3.2065    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8418    1.7055    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1767    2.4206    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9471    0.0320   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5884    0.3367   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4424   -0.2413    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3998    3.6055   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8152    1.9969   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4783    2.5768   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.8486   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.8482    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 27 48  1  0
 48 22  1  0
 31 25  1  0
 39 34  1  0
 36 30  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 22 86  1  6
 23 87  1  0
 23 88  1  0
 24 89  1  0
 24 90  1  0
 26 91  1  0
 26 92  1  0
 26 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  1
 31 98  1  6
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 35103  1  0
 35104  1  0
 35105  1  0
 36106  1  6
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  6
 40112  1  1
 41113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 47128  1  0
 48129  1  0
 48130  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
19:0 Cholesterol ester	ChEBI
19:0 Cholesteryl ester	ChEBI
CE 19:0	ChEBI
Cholest-5-en-3beta-yl nonadecanoate	ChEBI
Nonadecanoylcholesterol	ChEBI
Cholest-5-en-3b-yl nonadecanoate	Generator
Cholest-5-en-3b-yl nonadecanoic acid	Generator
Cholest-5-en-3beta-yl nonadecanoic acid	Generator
Cholest-5-en-3β-yl nonadecanoate	Generator
Cholest-5-en-3β-yl nonadecanoic acid	Generator
Cholesteryl nonadecanoate	HMDB
Cholesteryl nonadecanoic acid	HMDB
Cholesterol ester(19:0)	HMDB
Cholesterol ester(19:0/0:0)	HMDB
Cholesterol 1-nonadecanoic acid	HMDB
1--Cholesterol	HMDB
Cholesteryl 1-nonadecanoate	HMDB
CE(19:0/0:0)	HMDB
Cholesteryl 1-nonadecanoic acid	HMDB
1-Nonadecanoyl-cholesterol	HMDB
Cholesterol 1-nonadecanoate	HMDB
cholesterol 1-	Lipid Annotator
cholesteryl 1-	Lipid Annotator
CE(19:0)	Lipid Annotator, ChEBI

Chemical Formula

C₄₆H₈₂O₂

Average Molecular Weight

667.1421

Monoisotopic Molecular Weight

666.631481868

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl nonadecanoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl nonadecanoate

CAS Registry Number

25605-90-7

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-44(47)48-39-31-33-45(5)38(35-39)27-28-40-42-30-29-41(37(4)25-23-24-36(2)3)46(42,6)34-32-43(40)45/h27,36-37,39-43H,7-26,28-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

InChI Key

VHYWECIJXTVRSG-TVDLSCFRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Cancer

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (HMDB: HMDB0006738)

Atherosclerosis (HMDB: HMDB0006738)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0006738)
Cell membrane (HMDB: HMDB0006738)

Biofluid or Excreta

Urine (HMDB: HMDB0006738)

Tissue substructure

Hepatic tissue (HMDB: HMDB0006738)

Cellular substructure

Extracellular (HMDB: HMDB0006738)
Membrane (HMDB: HMDB0006738)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 5318997)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006738)

Source

Endogenous

Endogenous (HMDB: HMDB0006738)

Animal

Animal (HMDB: HMDB0006738)

Exogenous

Food

Food (HMDB: HMDB0006738)

Animal origin

Poultry

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0006738)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006738)

Cellular process

Cell signaling (HMDB: HMDB0006738)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0006738)

Role

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	7.2e-06 g/L	ALOGPS
logP	10.88	ALOGPS
logP	15.37	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	24	ChemAxon
Refractivity	208.01 m³·mol⁻¹	ChemAxon
Polarizability	91.55 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]-	306.648	30932474
DeepCCS	[M+Na]+	280.663	30932474
AllCCS	[M+H]+	264.2	32859911
AllCCS	[M+H-H2O]+	264.0	32859911
AllCCS	[M+NH4]+	264.4	32859911
AllCCS	[M+Na]+	264.4	32859911
AllCCS	[M-H]-	220.4	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	234.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(19:0)	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C	4238.3	Standard polar	33892256
CE(19:0)	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C	5021.2	Standard non polar	33892256
CE(19:0)	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C	4873.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CE(19:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-5238059000-b2a05f7b79df6dcd873c	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 10V, Positive-QTOF	splash10-014i-1154019000-539c67c40a7cc395ea21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 20V, Positive-QTOF	splash10-00kr-4259021000-e0cb646447bc356cce51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 40V, Positive-QTOF	splash10-0a6r-5249042000-840faa58726ba6947b95	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 10V, Negative-QTOF	splash10-014i-0024009000-661629339377798cb513	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 20V, Negative-QTOF	splash10-00kr-0049003000-1f657b8507a159394a51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 40V, Negative-QTOF	splash10-014u-2029000000-bd4cd63c02ddb3af6f57	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 10V, Positive-QTOF	splash10-014i-5044019000-3d121ab340b9511218b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 20V, Positive-QTOF	splash10-0a4i-9230011000-2a8f930a8bdf7040a4a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 40V, Positive-QTOF	splash10-0a4i-9310000000-54f1360730e57254185c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 10V, Negative-QTOF	splash10-014i-0000009000-1d9f740c9f7491d8b13b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 20V, Negative-QTOF	splash10-017i-0091006000-66f1910159c22893f0b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(19:0) 40V, Negative-QTOF	splash10-056r-8491003000-fbb878092373520d7087	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB024052

KNApSAcK ID

Not Available

Chemspider ID

20118443

KEGG Compound ID

C02530

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14274981

PDB ID

Not Available

ChEBI ID

133745

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Rizvi, T. Z.; Adil, G. A.; Gondal, H. Y.; Sherazi, H. A. Synthesis and characterization of liquid crystalline cholesterol derivatives. Science International (Lahore) (1997), 9(1), 31-32.

Material Safety Data Sheet (MSDS)

Not Available

General References

Liebisch G, Binder M, Schifferer R, Langmann T, Schulz B, Schmitz G: High throughput quantification of cholesterol and cholesteryl ester by electrospray ionization tandem mass spectrometry (ESI-MS/MS). Biochim Biophys Acta. 2006 Jan;1761(1):121-8. Epub 2006 Jan 18. [PubMed:16458590 ]
Kuivenhoven JA, Jukema JW, Zwinderman AH, de Knijff P, McPherson R, Bruschke AV, Lie KI, Kastelein JJ: The role of a common variant of the cholesteryl ester transfer protein gene in the progression of coronary atherosclerosis. The Regression Growth Evaluation Statin Study Group. N Engl J Med. 1998 Jan 8;338(2):86-93. [PubMed:9420339 ]

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(19:0) (HMDB0006738)

MOL for HMDB0006738 (CE(19:0))

3D MOL for HMDB0006738 (CE(19:0))

3D SDF for HMDB0006738 (CE(19:0))

3D-SDF for HMDB0006738 (CE(19:0))

PDB for HMDB0006738 (CE(19:0))

3D PDB for HMDB0006738 (CE(19:0))

SMILES for HMDB0006738 (CE(19:0))

INCHI for HMDB0006738 (CE(19:0))

Structure for HMDB0006738 (CE(19:0))

3D Structure for HMDB0006738 (CE(19:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes