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Showing metabocard for CE(22:0) (HMDB0006727)

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enzymes (8) Show 8 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2007-09-05 15:07:45 UTC
Update Date2023-07-07 22:43:02 UTC
HMDB IDHMDB0006727
Secondary Accession Numbers
  • HMDB06727
Metabolite Identification
Common NameCE(22:0)
DescriptionCE(22:0) 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
Data?1582752402
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006727 (CE(22:0))


  Mrv0541 02231220492D          

 51 54  0  0  1  0            999 V2000
   15.0489   -8.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50 51  2  0  0  0  0
M  END
Download

3D MOL for HMDB0006727 (CE(22:0))

HMDB0006727
     RDKit          3D
CE(22:0)
139142  0  0  0  0  0  0  0  0999 V2000
   16.5166    0.8012    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768    0.0764   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4369   -0.2244   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7540   -0.9380   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3298   -1.2493   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1980   -2.1267   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7610   -2.4263   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0121   -1.1593    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605   -0.3937    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.8975    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1617    1.0015   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7030   -1.7255    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760   -2.9678   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6410   -0.1483    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    1.6262    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3019    1.2738    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5813    1.5392    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8668    1.6412   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006727 (CE(22:0))


  Mrv0541 02231220492D          

 51 54  0  0  1  0            999 V2000
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   19.4984   -5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
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 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006727

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=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/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <INCHI_KEY>
WBOQXYUYHINMOC-KNEWWSHNSA-N

> <FORMULA>
C49H88O2

> <MOLECULAR_WEIGHT>
709.2218

> <EXACT_MASS>
708.67843206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
97.65683984675708

> <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 docosanoate

> <ALOGPS_LOGP>
11.10

> <JCHEM_LOGP>
16.701354923

> <ALOGPS_LOGS>
-7.95

> <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>
221.8139

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-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 docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006727 (CE(22:0))

HMDB0006727
     RDKit          3D
CE(22:0)
139142  0  0  0  0  0  0  0  0999 V2000
   16.5166    0.8012    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768    0.0764   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4369   -0.2244   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7540   -0.9380   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3298   -1.2493   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1980   -2.1267   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7610   -2.4263   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5605   -0.3937    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.8975    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    0.5941    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    1.8571    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006727 (CE(22:0))

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      28.091 -15.300   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      36.397 -10.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.397 -12.139   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.063 -12.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.730 -12.139   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.855 -10.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.063  -9.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.328 -12.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.855 -12.608   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.730 -10.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.753 -11.369   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.088 -14.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.333  -8.666   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.397  -9.059   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.316 -14.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.901 -12.051   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.705 -15.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.340 -11.379   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.875 -15.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.441 -12.864   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.840  -8.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.428 -14.535   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.304  -7.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.318  -6.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.825  -6.566   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.304  -5.103   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.275  -3.956   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.811  -4.785   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.249 -15.300   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.085 -14.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.418 -15.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.752 -14.530   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.086 -15.300   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.419 -14.530   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.753 -15.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.087 -14.530   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.420 -15.300   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.754 -14.530   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.087 -15.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.421 -14.530   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.755 -15.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.088 -14.530   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.422 -15.300   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.756 -14.530   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.089 -15.300   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.423 -14.530   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.757 -15.300   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.090 -14.530   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.424 -15.300   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.758 -14.530   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      26.758 -12.990   0.000  0.00  0.00           O+0
CONECT    1   22   50                                                       
CONECT    2    3    6    7   14                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    8   10                                                  
CONECT    6    2   11   13                                                  
CONECT    7    2   10                                                       
CONECT    8    5   15   16   18                                             
CONECT    9    3   11                                                       
CONECT   10    5    7                                                       
CONECT   11    6    9                                                       
CONECT   12    4   17                                                       
CONECT   13    6   21   23                                                  
CONECT   14    2                                                            
CONECT   15    8   17   19                                                  
CONECT   16    8   20                                                       
CONECT   17   12   15                                                       
CONECT   18    8                                                            
CONECT   19   15   22                                                       
CONECT   20   16   22                                                       
CONECT   21   13   24                                                       
CONECT   22    1   19   20                                                  
CONECT   23   13                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   30                                                            
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    1   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END
Download

3D PDB for HMDB0006727 (CE(22:0))

COMPND    HMDB0006727
HETATM    1  C1  UNL     1      16.517   0.801   0.088  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.877   0.076  -1.094  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.437  -0.224  -0.727  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.754  -0.938  -1.849  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.330  -1.249  -1.526  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.198  -2.127  -0.317  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.761  -2.426  -0.014  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.012  -1.159   0.242  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.561  -0.394   1.399  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.845   0.897   1.697  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.403   0.594   2.010  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.627   1.857   2.328  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.618   2.829   1.203  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.993   2.363  -0.069  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.537   2.005   0.088  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.922   1.563  -1.242  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.582   0.360  -1.799  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.582  -0.893  -1.077  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.485  -1.825  -0.879  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.184  -1.333  -0.401  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.392  -0.691  -1.500  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.106  -0.130  -0.982  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.162   1.002  -0.438  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.106  -0.751  -1.058  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.261  -0.146  -0.541  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.285   0.154  -1.611  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.392  -0.853  -1.647  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.186  -0.852  -0.354  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.710  -2.227  -0.135  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.271  -0.531   0.771  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.729   0.069   1.834  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.146   0.468   2.009  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.948   0.560   0.769  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.212   0.228  -0.481  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.118  -0.018  -1.650  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.468   0.629  -1.326  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.191  -0.054  -0.212  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.671  -1.431  -0.610  1.00  0.00           C  
HETATM   39  C37 UNL     1      -7.215  -0.246   0.946  1.00  0.00           C  
HETATM   40  C38 UNL     1      -7.907   0.307   2.179  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.366   0.382   1.780  1.00  0.00           C  
HETATM   42  C40 UNL     1      -9.260   0.820   0.340  1.00  0.00           C  
HETATM   43  C41 UNL     1     -10.611   0.687  -0.320  1.00  0.00           C  
HETATM   44  C42 UNL     1     -10.634   1.017  -1.768  1.00  0.00           C  
HETATM   45  C43 UNL     1     -11.599   1.452   0.523  1.00  0.00           C  
HETATM   46  C44 UNL     1     -12.999   1.403  -0.021  1.00  0.00           C  
HETATM   47  C45 UNL     1     -13.533  -0.000  -0.120  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.586  -0.714   1.184  1.00  0.00           C  
HETATM   49  C47 UNL     1     -14.141  -2.118   0.940  1.00  0.00           C  
HETATM   50  C48 UNL     1     -14.501  -0.070   2.194  1.00  0.00           C  
HETATM   51  C49 UNL     1      -1.843  -0.944   0.607  1.00  0.00           C  
HETATM   52  H1  UNL     1      15.847   1.599   0.484  1.00  0.00           H  
HETATM   53  H2  UNL     1      17.481   1.246  -0.174  1.00  0.00           H  
HETATM   54  H3  UNL     1      16.665   0.079   0.908  1.00  0.00           H  
HETATM   55  H4  UNL     1      15.850   0.749  -1.979  1.00  0.00           H  
HETATM   56  H5  UNL     1      16.391  -0.869  -1.269  1.00  0.00           H  
HETATM   57  H6  UNL     1      13.894   0.689  -0.456  1.00  0.00           H  
HETATM   58  H7  UNL     1      14.496  -0.852   0.205  1.00  0.00           H  
HETATM   59  H8  UNL     1      13.755  -0.248  -2.725  1.00  0.00           H  
HETATM   60  H9  UNL     1      14.310  -1.865  -2.116  1.00  0.00           H  
HETATM   61  H10 UNL     1      11.799  -0.283  -1.414  1.00  0.00           H  
HETATM   62  H11 UNL     1      11.832  -1.775  -2.369  1.00  0.00           H  
HETATM   63  H12 UNL     1      12.736  -3.095  -0.547  1.00  0.00           H  
HETATM   64  H13 UNL     1      12.703  -1.726   0.562  1.00  0.00           H  
HETATM   65  H14 UNL     1      10.276  -2.968  -0.858  1.00  0.00           H  
HETATM   66  H15 UNL     1      10.693  -3.071   0.875  1.00  0.00           H  
HETATM   67  H16 UNL     1       8.950  -1.462   0.464  1.00  0.00           H  
HETATM   68  H17 UNL     1       9.922  -0.518  -0.663  1.00  0.00           H  
HETATM   69  H18 UNL     1      10.450  -1.031   2.324  1.00  0.00           H  
HETATM   70  H19 UNL     1      11.641  -0.148   1.237  1.00  0.00           H  
HETATM   71  H20 UNL     1       9.953   1.626   0.891  1.00  0.00           H  
HETATM   72  H21 UNL     1      10.302   1.274   2.660  1.00  0.00           H  
HETATM   73  H22 UNL     1       7.903   0.110   1.153  1.00  0.00           H  
HETATM   74  H23 UNL     1       8.313  -0.086   2.879  1.00  0.00           H  
HETATM   75  H24 UNL     1       8.106   2.320   3.191  1.00  0.00           H  
HETATM   76  H25 UNL     1       6.581   1.539   2.514  1.00  0.00           H  
HETATM   77  H26 UNL     1       8.650   3.194   0.938  1.00  0.00           H  
HETATM   78  H27 UNL     1       7.083   3.759   1.525  1.00  0.00           H  
HETATM   79  H28 UNL     1       7.157   3.145  -0.832  1.00  0.00           H  
HETATM   80  H29 UNL     1       7.566   1.467  -0.450  1.00  0.00           H  
HETATM   81  H30 UNL     1       5.426   1.244   0.860  1.00  0.00           H  
HETATM   82  H31 UNL     1       5.006   2.919   0.426  1.00  0.00           H  
HETATM   83  H32 UNL     1       5.216   2.420  -1.953  1.00  0.00           H  
HETATM   84  H33 UNL     1       3.867   1.641  -1.148  1.00  0.00           H  
HETATM   85  H34 UNL     1       6.651   0.679  -2.074  1.00  0.00           H  
HETATM   86  H35 UNL     1       5.135   0.191  -2.827  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.041  -0.742  -0.011  1.00  0.00           H  
HETATM   88  H37 UNL     1       6.444  -1.541  -1.549  1.00  0.00           H  
HETATM   89  H38 UNL     1       4.316  -2.443  -1.860  1.00  0.00           H  
HETATM   90  H39 UNL     1       4.834  -2.713  -0.209  1.00  0.00           H  
HETATM   91  H40 UNL     1       2.577  -2.121   0.127  1.00  0.00           H  
HETATM   92  H41 UNL     1       3.287  -0.533   0.397  1.00  0.00           H  
HETATM   93  H42 UNL     1       2.028  -1.547  -2.202  1.00  0.00           H  
HETATM   94  H43 UNL     1       2.858  -0.004  -2.162  1.00  0.00           H  
HETATM   95  H44 UNL     1      -0.968   0.838  -0.117  1.00  0.00           H  
HETATM   96  H45 UNL     1      -2.741   1.160  -1.507  1.00  0.00           H  
HETATM   97  H46 UNL     1      -1.821   0.156  -2.640  1.00  0.00           H  
HETATM   98  H47 UNL     1      -4.069  -0.570  -2.479  1.00  0.00           H  
HETATM   99  H48 UNL     1      -3.057  -1.879  -1.849  1.00  0.00           H  
HETATM  100  H49 UNL     1      -5.500  -2.564  -0.802  1.00  0.00           H  
HETATM  101  H50 UNL     1      -3.843  -2.926  -0.342  1.00  0.00           H  
HETATM  102  H51 UNL     1      -4.921  -2.430   0.956  1.00  0.00           H  
HETATM  103  H52 UNL     1      -2.979   0.273   2.623  1.00  0.00           H  
HETATM  104  H53 UNL     1      -5.614  -0.210   2.782  1.00  0.00           H  
HETATM  105  H54 UNL     1      -5.101   1.459   2.556  1.00  0.00           H  
HETATM  106  H55 UNL     1      -6.301   1.630   0.673  1.00  0.00           H  
HETATM  107  H56 UNL     1      -4.626   1.160  -0.748  1.00  0.00           H  
HETATM  108  H57 UNL     1      -5.775   0.534  -2.574  1.00  0.00           H  
HETATM  109  H58 UNL     1      -6.234  -1.057  -1.951  1.00  0.00           H  
HETATM  110  H59 UNL     1      -8.018   0.593  -2.291  1.00  0.00           H  
HETATM  111  H60 UNL     1      -7.300   1.683  -1.099  1.00  0.00           H  
HETATM  112  H61 UNL     1      -8.868  -1.554  -1.680  1.00  0.00           H  
HETATM  113  H62 UNL     1      -7.815  -2.138  -0.396  1.00  0.00           H  
HETATM  114  H63 UNL     1      -9.470  -1.753   0.065  1.00  0.00           H  
HETATM  115  H64 UNL     1      -7.028  -1.315   1.157  1.00  0.00           H  
HETATM  116  H65 UNL     1      -7.739  -0.321   3.075  1.00  0.00           H  
HETATM  117  H66 UNL     1      -7.572   1.355   2.383  1.00  0.00           H  
HETATM  118  H67 UNL     1      -9.893  -0.569   1.875  1.00  0.00           H  
HETATM  119  H68 UNL     1      -9.816   1.156   2.442  1.00  0.00           H  
HETATM  120  H69 UNL     1      -8.945   1.890   0.285  1.00  0.00           H  
HETATM  121  H70 UNL     1     -10.945  -0.394  -0.240  1.00  0.00           H  
HETATM  122  H71 UNL     1      -9.973   1.910  -1.939  1.00  0.00           H  
HETATM  123  H72 UNL     1     -10.367   0.150  -2.402  1.00  0.00           H  
HETATM  124  H73 UNL     1     -11.627   1.346  -2.140  1.00  0.00           H  
HETATM  125  H74 UNL     1     -11.626   1.024   1.533  1.00  0.00           H  
HETATM  126  H75 UNL     1     -11.302   2.517   0.582  1.00  0.00           H  
HETATM  127  H76 UNL     1     -13.146   1.984  -0.950  1.00  0.00           H  
HETATM  128  H77 UNL     1     -13.643   1.922   0.750  1.00  0.00           H  
HETATM  129  H78 UNL     1     -12.932  -0.625  -0.822  1.00  0.00           H  
HETATM  130  H79 UNL     1     -14.579   0.080  -0.506  1.00  0.00           H  
HETATM  131  H80 UNL     1     -12.600  -0.841   1.649  1.00  0.00           H  
HETATM  132  H81 UNL     1     -14.811  -2.056   0.059  1.00  0.00           H  
HETATM  133  H82 UNL     1     -13.329  -2.831   0.707  1.00  0.00           H  
HETATM  134  H83 UNL     1     -14.767  -2.455   1.795  1.00  0.00           H  
HETATM  135  H84 UNL     1     -15.429   0.334   1.728  1.00  0.00           H  
HETATM  136  H85 UNL     1     -14.833  -0.871   2.892  1.00  0.00           H  
HETATM  137  H86 UNL     1     -13.981   0.687   2.816  1.00  0.00           H  
HETATM  138  H87 UNL     1      -1.305  -0.651   1.526  1.00  0.00           H  
HETATM  139  H88 UNL     1      -1.773  -2.044   0.430  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   91   92
CONECT   21   22   93   94
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   51   95
CONECT   26   27   96   97
CONECT   27   28   98   99
CONECT   28   29   30   34
CONECT   29  100  101  102
CONECT   30   31   31   51
CONECT   31   32  103
CONECT   32   33  104  105
CONECT   33   34   39  106
CONECT   34   35  107
CONECT   35   36  108  109
CONECT   36   37  110  111
CONECT   37   38   39   42
CONECT   38  112  113  114
CONECT   39   40  115
CONECT   40   41  116  117
CONECT   41   42  118  119
CONECT   42   43  120
CONECT   43   44   45  121
CONECT   44  122  123  124
CONECT   45   46  125  126
CONECT   46   47  127  128
CONECT   47   48  129  130
CONECT   48   49   50  131
CONECT   49  132  133  134
CONECT   50  135  136  137
CONECT   51  138  139
END
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SMILES for HMDB0006727 (CE(22:0))

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C
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INCHI for HMDB0006727 (CE(22:0))

InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Tetradecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholineChEBI
GPCho(14:0/18:0)ChEBI
Phosphatidylcholine(14:0/18:0)ChEBI
1-Myristoyl-2-stearoylphosphatidylcholineHMDB
1m-2S-PCHMDB
GPCho(32:0)HMDB
LecithinHMDB
Phosphatidylcholine(32:0)HMDB
PC(32:0)HMDB
1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholineHMDB
1-behenoyl-cholesterolLipid Annotator, HMDB
cholesteryl 1-behenoic acidLipid Annotator, HMDB
cholesteryl 1-docosanoateLipid Annotator, HMDB
CE(22:0/0:0)Lipid Annotator, HMDB
CE(22:0)Lipid Annotator
cholesterol 1-behenoateLipid Annotator, HMDB
cholesteryl 1-behenoateLipid Annotator, HMDB
cholesterol 1-docosanoateLipid Annotator, HMDB
cholesterol 1-docosanoic acidLipid Annotator, HMDB
22:0 cholesterol esterLipid Annotator, HMDB
Cholesterol Ester(22:0/0:0)Lipid Annotator, HMDB
cholesterol 1-behenoic acidLipid Annotator, HMDB
Cholesterol Ester(22:0)Lipid Annotator, HMDB
1-docosanoyl-cholesterolLipid Annotator, HMDB
cholesteryl 1-docosanoic acidLipid Annotator, HMDB
3beta-Hydroxy-5-cholestene 3-docosanoateHMDB
3beta-Hydroxy-5-cholestene 3-docosanoic acidHMDB
5-Cholesten-3beta-ol 3-docosanoateHMDB
5-Cholesten-3beta-ol 3-docosanoic acidHMDB
Cholest-5-en-3beta-yl docosanoateHMDB
Cholest-5-en-3beta-yl docosanoic acidHMDB
Cholesteryl behenateHMDB
Cholesteryl behenic acidHMDB
Cholesteryl docosanoateHMDB
Cholesteryl docosanoic acidHMDB
(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 docosanoic acidGenerator
Chemical FormulaC49H88O2
Average Molecular Weight709.2218
Monoisotopic Molecular Weight708.67843206
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 docosanoate
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 docosanoate
CAS Registry Number61510-09-6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1
InChI KeyWBOQXYUYHINMOC-KNEWWSHNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic salt
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.9e-06 g/LALOGPS
logP11.1ALOGPS
logP16.7ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity221.81 m³·mol⁻¹ChemAxon
Polarizability97.66 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+280.06931661259
DarkChem[M-H]-272.93531661259
DeepCCS[M+H]+272.59830932474
DeepCCS[M-H]-270.77330932474
DeepCCS[M-2H]-304.01430932474
DeepCCS[M+Na]+278.20430932474
AllCCS[M+H]+271.832859911
AllCCS[M+H-H2O]+271.632859911
AllCCS[M+NH4]+271.932859911
AllCCS[M+Na]+271.932859911
AllCCS[M-H]-231.832859911
AllCCS[M+Na-2H]-238.832859911
AllCCS[M+HCOO]-246.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CE(22:0)CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C4475.1Standard polar33892256
CE(22:0)CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C5306.3Standard non polar33892256
CE(22:0)CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C5082.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 10V, Positive-QTOFsplash10-0a4i-1119013600-3de9f7e0df826b54076e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 20V, Positive-QTOFsplash10-05tr-3119001000-c99da620cee5f3ff3c9d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 40V, Positive-QTOFsplash10-0a6r-5249023000-5b8d101b5f857ab4c4502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 10V, Negative-QTOFsplash10-0a4i-0006000900-50e66897dacec474cfb42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 20V, Negative-QTOFsplash10-000i-0009000200-50858555487a7f16569b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 40V, Negative-QTOFsplash10-00ku-2009000000-1472ad30654906ebca932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 10V, Negative-QTOFsplash10-0a4i-0002000900-8a3c7ec295d70685af642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 20V, Negative-QTOFsplash10-0a4i-0005000900-c842e414db87ccf46e0d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 40V, Negative-QTOFsplash10-0bti-3208509300-3c98e8b8cc97ea8e379f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 10V, Positive-QTOFsplash10-0aor-4029002400-8ecc335a3e9d8d3083b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 20V, Positive-QTOFsplash10-0a4l-9013001000-bf9ad76b4f4c29127e9f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(22:0) 40V, Positive-QTOFsplash10-052f-9210000000-c0642034f8fe92bea56a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.08 +/- 0.48 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified23 +/- 2 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB025063
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131150
PDB IDNot Available
ChEBI ID86090
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot 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