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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 01:17:12 UTC

Update Date

2022-11-30 19:02:44 UTC

HMDB ID

HMDB0003603

Secondary Accession Numbers

HMDB03603

Metabolite Identification

Common Name

CE(10:0)

Description

Cholesteryl decanoate is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl esters, formed by the esterification of cholesterol with long-chain fatty acids, on one hand, are the means by which cholesterol is transported through the blood by lipoproteins, on the other, the way cholesterol itself can be accumulated in the cells. (PMID: 15939411 ).

Structure

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


  Mrv0541 02231219462D          

 39 42  0  0  0  0            999 V2000
   16.2338  -17.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5241  -15.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831  -14.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831  -15.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9686  -15.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2541  -15.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4637  -14.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9686  -14.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5034  -15.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4637  -15.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2541  -14.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9452  -15.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9818  -16.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7201  -13.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831  -13.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4968  -16.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387  -15.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2410  -17.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5097  -15.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7250  -17.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9567  -15.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5273  -13.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9498  -16.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1690  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7836  -12.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5908  -12.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8472  -11.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5209  -16.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8048  -17.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6544  -11.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2962  -11.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920  -16.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3758  -17.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630  -16.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9469  -17.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340  -16.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5179  -17.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8050  -16.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890  -17.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  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  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  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  0  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
M  END

HMDB0003603
     RDKit          3D
CE(10:0)
103106  0  0  0  0  0  0  0  0999 V2000
   11.8807    2.5359   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    1.3256    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930    0.2600   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251    0.6676   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946    1.1257   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    0.0784   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695   -1.1660   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -0.9441   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -0.3655   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -1.2631   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -2.3831   -1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.9441   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.8259   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -2.3077   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -1.4354   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -1.1778    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -2.6070    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -0.6004    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.5149    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    1.2979    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    0.9609    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231219462D          

 39 42  0  0  0  0            999 V2000
   16.2338  -17.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003603

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3

> <INCHI_KEY>
LJGMGXXCKVFFIS-UHFFFAOYSA-N

> <FORMULA>
C37H64O2

> <MOLECULAR_WEIGHT>
540.9029

> <EXACT_MASS>
540.490631292

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
71.9217276026912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl decanoate

> <ALOGPS_LOGP>
9.51

> <JCHEM_LOGP>
11.366530943

> <ALOGPS_LOGS>
-7.86

> <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>
166.60189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesteryl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003603
     RDKit          3D
CE(10:0)
103106  0  0  0  0  0  0  0  0999 V2000
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   11.2560    1.3256    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 39102  1  0
 39103  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      30.303 -32.020   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      28.978 -29.704   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      38.608 -27.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.608 -28.859   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.275 -29.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.941 -28.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.066 -26.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.275 -26.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.540 -29.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.066 -29.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.941 -27.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.964 -28.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.299 -31.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.544 -25.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.608 -25.779   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.527 -31.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.112 -28.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.917 -32.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.551 -28.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.087 -32.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.653 -29.584   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.051 -25.068   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.640 -31.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.515 -24.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.529 -23.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.036 -23.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.515 -21.823   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.972 -31.245   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.636 -32.009   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.022 -21.506   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.486 -20.677   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.305 -31.234   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.968 -31.999   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.638 -31.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.301 -31.989   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.970 -31.214   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.633 -31.979   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.303 -31.203   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.966 -31.968   0.000  0.00  0.00           C+0
CONECT    1   23   28                                                       
CONECT    2   28                                                            
CONECT    3    4    7    8   15                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    9   11                                                  
CONECT    7    3   12   14                                                  
CONECT    8    3   11                                                       
CONECT    9    6   16   17   19                                             
CONECT   10    4   12                                                       
CONECT   11    6    8                                                       
CONECT   12    7   10                                                       
CONECT   13    5   18                                                       
CONECT   14    7   22   24                                                  
CONECT   15    3                                                            
CONECT   16    9   18   20                                                  
CONECT   17    9   21                                                       
CONECT   18   13   16                                                       
CONECT   19    9                                                            
CONECT   20   16   23                                                       
CONECT   21   17   23                                                       
CONECT   22   14   25                                                       
CONECT   23    1   20   21                                                  
CONECT   24   14                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   30   31                                                  
CONECT   28    1    2   29                                                  
CONECT   29   28   32                                                       
CONECT   30   27                                                            
CONECT   31   27                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0003603
HETATM    1  C1  UNL     1      11.881   2.536  -0.341  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.256   1.326   0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.893   0.260  -0.750  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.925   0.668  -1.797  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.595   1.126  -1.284  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.861   0.078  -0.497  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.569  -1.166  -1.293  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.734  -0.944  -2.493  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.368  -0.365  -2.262  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.542  -1.263  -1.443  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.971  -2.383  -1.103  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.265  -0.944  -1.001  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.478  -1.826  -0.209  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.264  -2.308  -0.915  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.056  -1.435  -0.842  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.295  -1.178   0.630  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.422  -2.607   1.202  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.890  -0.600   1.277  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.835   0.515   1.953  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.398   1.298   2.136  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.503   0.961   1.185  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.572  -0.478   0.810  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.537  -0.539  -0.363  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.437   0.662  -0.414  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.023   1.084   0.913  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.655   2.433   0.638  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.823   0.110   1.633  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.283  -0.008   1.556  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.085   1.219   1.948  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.919  -0.955   0.632  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.784  -0.965  -0.795  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.179   0.108  -1.706  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.600   0.507  -1.808  1.00  0.00           C  
HETATM   34  C32 UNL     1      -9.493  -0.639  -2.234  1.00  0.00           C  
HETATM   35  C33 UNL     1      -9.193   1.337  -0.737  1.00  0.00           C  
HETATM   36  C34 UNL     1      -4.366   0.134   3.080  1.00  0.00           C  
HETATM   37  C35 UNL     1      -3.015   0.777   3.112  1.00  0.00           C  
HETATM   38  C36 UNL     1      -2.796   1.408   1.789  1.00  0.00           C  
HETATM   39  C37 UNL     1       2.199  -1.313   1.159  1.00  0.00           C  
HETATM   40  H1  UNL     1      11.685   2.692  -1.419  1.00  0.00           H  
HETATM   41  H2  UNL     1      11.641   3.420   0.285  1.00  0.00           H  
HETATM   42  H3  UNL     1      13.000   2.420  -0.262  1.00  0.00           H  
HETATM   43  H4  UNL     1      11.892   0.918   1.047  1.00  0.00           H  
HETATM   44  H5  UNL     1      10.302   1.638   0.752  1.00  0.00           H  
HETATM   45  H6  UNL     1      11.830  -0.063  -1.263  1.00  0.00           H  
HETATM   46  H7  UNL     1      10.504  -0.641  -0.241  1.00  0.00           H  
HETATM   47  H8  UNL     1      10.320   1.445  -2.476  1.00  0.00           H  
HETATM   48  H9  UNL     1       9.737  -0.226  -2.436  1.00  0.00           H  
HETATM   49  H10 UNL     1       7.958   1.398  -2.150  1.00  0.00           H  
HETATM   50  H11 UNL     1       8.655   2.035  -0.651  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.894   0.521  -0.180  1.00  0.00           H  
HETATM   52  H13 UNL     1       8.377  -0.235   0.427  1.00  0.00           H  
HETATM   53  H14 UNL     1       8.515  -1.650  -1.638  1.00  0.00           H  
HETATM   54  H15 UNL     1       7.101  -1.899  -0.623  1.00  0.00           H  
HETATM   55  H16 UNL     1       7.271  -0.438  -3.329  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.535  -1.976  -2.922  1.00  0.00           H  
HETATM   57  H18 UNL     1       5.407   0.642  -1.793  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.897  -0.261  -3.286  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.127  -2.745  -0.069  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.503  -2.491  -1.993  1.00  0.00           H  
HETATM   61  H22 UNL     1       0.978  -3.306  -0.470  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.160  -0.520  -1.420  1.00  0.00           H  
HETATM   63  H24 UNL     1      -0.786  -2.104  -1.200  1.00  0.00           H  
HETATM   64  H25 UNL     1       0.534  -3.030   1.499  1.00  0.00           H  
HETATM   65  H26 UNL     1      -1.055  -2.519   2.123  1.00  0.00           H  
HETATM   66  H27 UNL     1      -1.016  -3.235   0.501  1.00  0.00           H  
HETATM   67  H28 UNL     1       1.736   0.931   2.431  1.00  0.00           H  
HETATM   68  H29 UNL     1      -0.106   2.388   2.023  1.00  0.00           H  
HETATM   69  H30 UNL     1      -0.718   1.258   3.219  1.00  0.00           H  
HETATM   70  H31 UNL     1      -1.258   1.531   0.239  1.00  0.00           H  
HETATM   71  H32 UNL     1      -2.122  -0.993   1.649  1.00  0.00           H  
HETATM   72  H33 UNL     1      -3.125  -1.457  -0.370  1.00  0.00           H  
HETATM   73  H34 UNL     1      -1.976  -0.486  -1.345  1.00  0.00           H  
HETATM   74  H35 UNL     1      -4.260   0.432  -1.119  1.00  0.00           H  
HETATM   75  H36 UNL     1      -2.932   1.548  -0.878  1.00  0.00           H  
HETATM   76  H37 UNL     1      -5.316   2.473  -0.217  1.00  0.00           H  
HETATM   77  H38 UNL     1      -3.773   3.090   0.341  1.00  0.00           H  
HETATM   78  H39 UNL     1      -5.014   2.921   1.569  1.00  0.00           H  
HETATM   79  H40 UNL     1      -4.452  -0.915   1.265  1.00  0.00           H  
HETATM   80  H41 UNL     1      -6.499  -0.598   2.555  1.00  0.00           H  
HETATM   81  H42 UNL     1      -7.171   1.985   1.198  1.00  0.00           H  
HETATM   82  H43 UNL     1      -6.642   1.592   2.915  1.00  0.00           H  
HETATM   83  H44 UNL     1      -8.126   0.945   2.246  1.00  0.00           H  
HETATM   84  H45 UNL     1      -8.015  -0.999   0.921  1.00  0.00           H  
HETATM   85  H46 UNL     1      -6.603  -2.022   0.956  1.00  0.00           H  
HETATM   86  H47 UNL     1      -5.774  -1.349  -1.150  1.00  0.00           H  
HETATM   87  H48 UNL     1      -7.428  -1.864  -1.150  1.00  0.00           H  
HETATM   88  H49 UNL     1      -6.524   1.016  -1.672  1.00  0.00           H  
HETATM   89  H50 UNL     1      -6.926  -0.287  -2.752  1.00  0.00           H  
HETATM   90  H51 UNL     1      -8.634   1.193  -2.741  1.00  0.00           H  
HETATM   91  H52 UNL     1      -9.569  -1.435  -1.486  1.00  0.00           H  
HETATM   92  H53 UNL     1      -9.191  -0.956  -3.237  1.00  0.00           H  
HETATM   93  H54 UNL     1     -10.522  -0.197  -2.330  1.00  0.00           H  
HETATM   94  H55 UNL     1      -9.353   0.788   0.206  1.00  0.00           H  
HETATM   95  H56 UNL     1     -10.242   1.688  -1.011  1.00  0.00           H  
HETATM   96  H57 UNL     1      -8.658   2.320  -0.597  1.00  0.00           H  
HETATM   97  H58 UNL     1      -5.033   0.734   3.726  1.00  0.00           H  
HETATM   98  H59 UNL     1      -4.366  -0.891   3.526  1.00  0.00           H  
HETATM   99  H60 UNL     1      -2.290  -0.010   3.404  1.00  0.00           H  
HETATM  100  H61 UNL     1      -2.940   1.525   3.957  1.00  0.00           H  
HETATM  101  H62 UNL     1      -2.681   2.504   1.954  1.00  0.00           H  
HETATM  102  H63 UNL     1       2.299  -2.120   1.913  1.00  0.00           H  
HETATM  103  H64 UNL     1       3.033  -0.597   1.427  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   39   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   18   22
CONECT   17   64   65   66
CONECT   18   19   19   39
CONECT   19   20   67
CONECT   20   21   68   69
CONECT   21   22   38   70
CONECT   22   23   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   27   38
CONECT   26   76   77   78
CONECT   27   28   36   79
CONECT   28   29   30   80
CONECT   29   81   82   83
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   88   89
CONECT   33   34   35   90
CONECT   34   91   92   93
CONECT   35   94   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38  101
CONECT   39  102  103
END

HMDB0003603
     RDKit          3D
CE(10:0)
103106  0  0  0  0  0  0  0  0999 V2000
   11.8807    2.5359   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    1.3256    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930    0.2600   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251    0.6676   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946    1.1257   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    0.0784   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695   -1.1660   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -0.9441   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -0.3655   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -1.2631   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -2.3831   -1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.9441   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.8259   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -2.3077   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -1.4354   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -1.1778    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -2.6070    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -0.6004    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.5149    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    1.2979    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    0.9609    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -0.4779    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -0.5392   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    0.6624   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.0843    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555    2.4328    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    0.1101    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828   -0.0084    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0850    1.2187    1.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194   -0.9549    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841   -0.9654   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790    0.1082   -1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5999    0.5072   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4933   -0.6394   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1926    1.3369   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662    0.1338    3.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.7774    3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.4076    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -1.3133    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6850    2.6923   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6411    3.4200    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9998    2.4201   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8921    0.9182    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023    1.6377    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300   -0.0634   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042   -0.6413   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3204    1.4455   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369   -0.2258   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581    1.3975   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554    2.0349   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941    0.5209   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -0.2346    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147   -1.6502   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -1.8991   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -0.4376   -3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346   -1.9763   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    0.6422   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.2614   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -2.7453   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -2.4906   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -3.3058   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.5201   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7184    1.2576    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    1.5306    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -0.9926    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -1.4573   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -0.4863   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    0.4318   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    1.5477   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    2.4726   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    3.0896    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    2.9208    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -0.9147    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992   -0.5983    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1706    1.9848    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415    1.5920    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1257    0.9454    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0146   -0.9988    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032   -2.0220    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736   -1.3493   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279   -1.8641   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5244    1.0160   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258   -0.2874   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    1.1930   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5691   -1.4354   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912   -0.9562   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5223   -0.1965   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3535    0.7884    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2422    1.6880   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6582    2.3204   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    0.7336    3.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -0.8911    3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.0098    3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.5254    3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    2.5040    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -2.1201    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.5971    1.4274 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-(Decanoyloxy)-5-cholestene	HMDB
5-Cholesten-3b-ol caprate	HMDB
Cholest-5-en-3b-ol caprate	HMDB
Cholesterol 3-decanoate	HMDB
Cholesterol 3-decanoic acid	HMDB
Cholesterol caprate	HMDB
Cholesterol decanoate	HMDB
Cholesterol decanoic acid	HMDB
Cholesterol N-decylate	HMDB
Cholesteryl caprate	HMDB
Cholesteryl caprinate	HMDB
Cholesteryl decanoate	HMDB
Cholesteryl decanoic acid	HMDB
Cholesteryl decylate	HMDB
Cholesteryl N-decylate	HMDB
Decanoic acid cholesteryl ester	HMDB
1-Animal fats-cholesterol	HMDB
Cholesterol ester(10:0)	HMDB
10:0 Cholesterol ester	HMDB
Cholesterol 1-animal fats	HMDB
Cholesteryl 1-decanoic acid	HMDB
1-Decanoic acid-cholesterol	HMDB
Cholesterol ester(10:0/0:0)	HMDB
Cholesterol 1-decanoic acid	HMDB
Cholesteryl 1-animal fats	HMDB
CE(10:0/0:0)	HMDB
CE(10:0)	Lipid Annotator

Chemical Formula

C₃₇H₆₄O₂

Average Molecular Weight

540.9029

Monoisotopic Molecular Weight

540.490631292

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl decanoate

Traditional Name

cholesteryl decanoate

CAS Registry Number

1183-04-6

SMILES

CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

InChI Identifier

InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3

InChI Key

LJGMGXXCKVFFIS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0003603)
Blood (PMID: 5318997)

Excreta

Biofluid or Excreta

Feces (PMID: 20669995)
Urine (HMDB: HMDB0003603)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0003603)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0003603)
Inhalation (HMDB: HMDB0003603)

Enteral

Ingestion (HMDB: HMDB0003603)

Source

Endogenous

Endogenous (HMDB: HMDB0003603)

Animal

Animal (HMDB: HMDB0003603)

Exogenous

Food

Food (HMDB: HMDB0003603)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0003603)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003603)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003603)
Cholesterol Biosynthesis and Metabolism CE(10:0) (PathBank: SMP0002436)

Lipid metabolism pathway (HMDB: HMDB0003603)

Cellular process

Cell signaling (HMDB: HMDB0003603)

Biochemical process

Lipid transport (HMDB: HMDB0003603)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	79 - 81 °C	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	7.5e-06 g/L	ALOGPS
logP	9.51	ALOGPS
logP	11.37	ChemAxon
logS	-7.9	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	15	ChemAxon
Refractivity	166.6 m³·mol⁻¹	ChemAxon
Polarizability	71.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	229.976	31661259
DarkChem	[M-H]-	225.926	31661259
DeepCCS	[M+H]+	246.916	30932474
DeepCCS	[M-H]-	244.558	30932474
DeepCCS	[M-2H]-	277.623	30932474
DeepCCS	[M+Na]+	253.207	30932474
AllCCS	[M+H]+	240.4	32859911
AllCCS	[M+H-H2O]+	239.5	32859911
AllCCS	[M+NH4]+	241.1	32859911
AllCCS	[M+Na]+	241.3	32859911
AllCCS	[M-H]-	205.3	32859911
AllCCS	[M+Na-2H]-	209.8	32859911
AllCCS	[M+HCOO]-	214.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.31 minutes	32390414
Predicted by Siyang on May 30, 2022	41.3884 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5146.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1289.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	486.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	599.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1021.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1935.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1694.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3507.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1070.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3339.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1300.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	887.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	734.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1114.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(10:0)	CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	3902.6	Standard polar	33892256
CE(10:0)	CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	4024.9	Standard non polar	33892256
CE(10:0)	CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	3933.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CE(10:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-6509670000-1e4b75d63ff0fb9d9330	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - CE(10:0) 30V, Negative-QTOF	splash10-00di-0900000000-c498a9bfa3b14cb491d8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 10V, Positive-QTOF	splash10-0006-1605390000-c8b63d0f529a115e41fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 20V, Positive-QTOF	splash10-0ap0-6809210000-9aa5f5644d8a902ac7d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 40V, Positive-QTOF	splash10-0a6r-7109110000-cb63eb57a39ebbbbc696	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 10V, Negative-QTOF	splash10-000i-0204090000-5a519d80bcae217992a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 20V, Negative-QTOF	splash10-000i-0409130000-cba284edf4a260573765	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 40V, Negative-QTOF	splash10-0gbl-2309000000-cb8999fd2d7886837a8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 10V, Negative-QTOF	splash10-000i-0200090000-7aadc60eda8e031ac7a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 20V, Negative-QTOF	splash10-000i-0103090000-b1ee2e5968b20fa57fb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 40V, Negative-QTOF	splash10-01p9-6507950000-78f902bca6144f747ce9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 10V, Positive-QTOF	splash10-00kf-2029070000-278eef7d156cabfb4486	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 20V, Positive-QTOF	splash10-0a4l-9011000000-5d893a6666eae35593c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(10:0) 40V, Positive-QTOF	splash10-052f-9200000000-565475c4c819c9437746	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	20669995	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	22411374	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023205

KNApSAcK ID

Not Available

Chemspider ID

3434726

KEGG Compound ID

C02530

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4225619

PDB ID

Not Available

ChEBI ID

89029

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

Tosi MR, Tugnoli V: Cholesteryl esters in malignancy. Clin Chim Acta. 2005 Sep;359(1-2):27-45. [PubMed:15939411 ]

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(10:0) (HMDB0003603)

MOL for HMDB0003603 (CE(10:0))

3D MOL for HMDB0003603 (CE(10:0))

3D SDF for HMDB0003603 (CE(10:0))

3D-SDF for HMDB0003603 (CE(10:0))

PDB for HMDB0003603 (CE(10:0))

3D PDB for HMDB0003603 (CE(10:0))

SMILES for HMDB0003603 (CE(10:0))

INCHI for HMDB0003603 (CE(10:0))

Structure for HMDB0003603 (CE(10:0))

3D Structure for HMDB0003603 (CE(10:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes