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

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-12 20:47:17 UTC

Update Date

2022-11-30 19:02:44 UTC

HMDB ID

HMDB0003442

Secondary Accession Numbers

HMDB03442

Metabolite Identification

Common Name

CE(5:0)

Description

Cholesteryl pentanoate 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 02231219442D          

 38 41  0  0  1  0            999 V2000
   14.5759  -20.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662  -19.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0253  -17.7460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0253  -18.5710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3107  -18.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5963  -18.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8059  -17.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3107  -17.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8455  -18.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8059  -18.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5963  -17.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2874  -18.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3240  -19.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0621  -16.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0253  -16.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8389  -19.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0809  -18.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831  -20.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8068  -18.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0671  -20.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2989  -18.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8694  -16.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2919  -19.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5112  -16.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1257  -15.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9330  -15.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1893  -14.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630  -19.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1469  -20.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6383  -14.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9966  -14.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4340  -19.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7180  -20.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0051  -19.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5459  -19.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8173  -19.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2354  -18.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5931  -17.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  1  0  0  0
  6  9  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
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 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
M  END

HMDB0003442
     RDKit          3D
CE(5:0)
 88 91  0  0  0  0  0  0  0  0999 V2000
   10.8510   -1.4721   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792   -0.8835    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5122   -0.5519   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -1.7444   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781   -1.2614   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502   -1.2086   -3.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -0.8486   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -0.3895   -2.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2972   -1.2504   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -1.0246   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    0.3018    0.0693 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6624    0.7666    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.2670   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    2.3557   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    2.7275   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    1.6544    0.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8862    0.2665   -0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1535   -0.8230    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.5776    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.6932    0.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0649    1.5000    2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2629    1.0471   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3298   -1.5452    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    0.0698    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0
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 33 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
M  END

  Mrv0541 02231219442D          

 38 41  0  0  1  0            999 V2000
   14.5759  -20.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662  -19.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0253  -17.7460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0253  -18.5710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3107  -18.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5963  -18.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8059  -17.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3107  -17.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8455  -18.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8059  -18.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5963  -17.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2874  -18.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3240  -19.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0621  -16.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0253  -16.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8389  -19.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0809  -18.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831  -20.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8068  -18.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2989  -18.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
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  5 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0003442

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <INCHI_KEY>
RWTQCZGAMKTBRV-PTHRTHQKSA-N

> <FORMULA>
C32H54O2

> <MOLECULAR_WEIGHT>
470.77

> <EXACT_MASS>
470.412380972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
60.93731366873136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
9.143687618000001

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042196792783926

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
143.59689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesteryl valerate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0003442
     RDKit          3D
CE(5:0)
 88 91  0  0  0  0  0  0  0  0999 V2000
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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      27.208 -37.827   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      25.884 -35.511   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      35.514 -33.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.514 -34.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.180 -35.436   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.846 -34.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.971 -32.657   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.180 -32.356   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.445 -35.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.971 -35.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.846 -33.126   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.870 -33.896   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.205 -37.040   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.449 -31.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.514 -31.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.433 -37.051   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.018 -34.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.822 -37.853   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.373 -33.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.992 -37.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.558 -35.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.956 -30.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.545 -37.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.421 -30.510   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.435 -29.411   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.942 -29.094   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.420 -27.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.878 -37.051   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.541 -37.816   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.391 -26.484   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.927 -27.313   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.210 -37.041   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.874 -37.806   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.543 -37.031   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      36.486 -35.849   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      35.126 -36.801   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      34.039 -33.839   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      38.440 -32.676   0.000  0.00  0.00           H+0
CONECT    1   23   28                                                       
CONECT    2   28                                                            
CONECT    3    4    7    8   15                                             
CONECT    4    3    5   10   35                                             
CONECT    5    4    6   13   36                                             
CONECT    6    5    9   11   37                                             
CONECT    7    3   12   14   38                                             
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                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0003442
HETATM    1  C1  UNL     1      10.851  -1.472  -0.104  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.679  -0.883   0.620  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.512  -0.552  -0.250  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.923  -1.744  -0.975  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.778  -1.261  -1.801  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.850  -1.209  -3.053  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.586  -0.849  -1.221  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.482  -0.389  -2.004  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.297  -1.250  -1.647  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.036  -1.025  -0.168  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.368   0.302   0.069  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.662   0.767   1.494  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.953   1.267  -0.910  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.267   2.356  -1.193  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.948   2.727  -0.630  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.318   1.654   0.177  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.886   0.266  -0.165  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.154  -0.823   0.518  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.149  -0.578   1.117  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.878   0.693   0.892  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.065   1.500   2.147  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.093   1.506  -0.151  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.976   2.678  -0.285  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.274   1.916  -0.636  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.173   0.597   0.161  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.425   0.514   0.957  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.570  -0.612   1.895  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.516   0.288  -0.112  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.871   0.178   0.527  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.954  -0.041  -0.508  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.715  -1.307  -1.302  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.848  -1.437  -2.305  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.761  -2.536  -0.428  1.00  0.00           C  
HETATM   34  C32 UNL     1       4.263   1.047  -1.562  1.00  0.00           C  
HETATM   35  H1  UNL     1      11.592  -0.696  -0.406  1.00  0.00           H  
HETATM   36  H2  UNL     1      10.609  -2.054  -0.996  1.00  0.00           H  
HETATM   37  H3  UNL     1      11.348  -2.190   0.612  1.00  0.00           H  
HETATM   38  H4  UNL     1       9.330  -1.545   1.464  1.00  0.00           H  
HETATM   39  H5  UNL     1      10.003   0.070   1.100  1.00  0.00           H  
HETATM   40  H6  UNL     1       8.809   0.226  -0.970  1.00  0.00           H  
HETATM   41  H7  UNL     1       7.722  -0.129   0.418  1.00  0.00           H  
HETATM   42  H8  UNL     1       8.697  -2.131  -1.689  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.625  -2.550  -0.309  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.681  -0.455  -3.078  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.408  -1.064  -2.257  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.622  -2.324  -1.730  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.046  -0.976   0.311  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.516  -1.890   0.244  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.683   0.424   1.775  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.727   1.893   1.526  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.884   0.403   2.186  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.719   3.057  -1.920  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.291   3.116  -1.439  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.125   3.621   0.034  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.569   1.808   1.243  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.764   0.190  -1.287  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.064  -1.671  -0.232  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.878  -1.259   1.272  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.052  -0.686   2.244  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.873  -1.413   0.865  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.192   0.852   3.037  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.194   2.171   2.378  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.937   2.175   2.124  1.00  0.00           H  
HETATM   64  H30 UNL     1      -1.210   0.903  -1.096  1.00  0.00           H  
HETATM   65  H31 UNL     1      -1.706   3.272  -1.165  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.104   3.275   0.626  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.282   1.648  -1.691  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.127   2.522  -0.355  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.119  -0.275  -0.528  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.703   1.486   1.409  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.658  -0.960   2.391  1.00  0.00           H  
HETATM   72  H38 UNL     1      -5.230  -0.259   2.745  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.095  -1.497   1.485  1.00  0.00           H  
HETATM   74  H40 UNL     1      -5.456   1.081  -0.860  1.00  0.00           H  
HETATM   75  H41 UNL     1      -5.247  -0.660  -0.620  1.00  0.00           H  
HETATM   76  H42 UNL     1      -6.917  -0.532   1.348  1.00  0.00           H  
HETATM   77  H43 UNL     1      -7.092   1.201   0.952  1.00  0.00           H  
HETATM   78  H44 UNL     1      -8.895  -0.198   0.060  1.00  0.00           H  
HETATM   79  H45 UNL     1      -8.076   0.839  -1.146  1.00  0.00           H  
HETATM   80  H46 UNL     1      -6.737  -1.290  -1.851  1.00  0.00           H  
HETATM   81  H47 UNL     1      -9.041  -0.472  -2.830  1.00  0.00           H  
HETATM   82  H48 UNL     1      -9.776  -1.794  -1.817  1.00  0.00           H  
HETATM   83  H49 UNL     1      -8.608  -2.194  -3.087  1.00  0.00           H  
HETATM   84  H50 UNL     1      -8.813  -2.733  -0.149  1.00  0.00           H  
HETATM   85  H51 UNL     1      -7.349  -3.384  -1.025  1.00  0.00           H  
HETATM   86  H52 UNL     1      -7.146  -2.344   0.461  1.00  0.00           H  
HETATM   87  H53 UNL     1       5.077   1.435  -0.922  1.00  0.00           H  
HETATM   88  H54 UNL     1       4.303   1.667  -2.499  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   34   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   17
CONECT   12   49   50   51
CONECT   13   14   14   34
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   22   55
CONECT   17   18   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   22   25
CONECT   21   61   62   63
CONECT   22   23   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   69
CONECT   26   27   28   70
CONECT   27   71   72   73
CONECT   28   29   74   75
CONECT   29   30   76   77
CONECT   30   31   78   79
CONECT   31   32   33   80
CONECT   32   81   82   83
CONECT   33   84   85   86
CONECT   34   87   88
END

HMDB0003442
     RDKit          3D
CE(5:0)
 88 91  0  0  0  0  0  0  0  0999 V2000
   10.8510   -1.4721   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792   -0.8835    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5122   -0.5519   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -1.7444   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781   -1.2614   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502   -1.2086   -3.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -0.8486   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -0.3895   -2.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2972   -1.2504   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -1.0246   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    0.3018    0.0693 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6624    0.7666    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.2670   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    2.3557   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    2.7275   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    1.6544    0.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8862    0.2665   -0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1535   -0.8230    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.5776    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.6932    0.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0649    1.5000    2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.5064   -0.1510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9764    2.6783   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    1.9162   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.5971    0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4251    0.5140    0.9574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5703   -0.6116    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    0.2876   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8709    0.1784    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9542   -0.0412   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7151   -1.3073   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8477   -1.4372   -2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7609   -2.5357   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    1.0471   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925   -0.6958   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.0539   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3481   -2.1895    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3298   -1.5452    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    0.0698    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088    0.2257   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223   -0.1293    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6966   -2.1306   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250   -2.5503   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808   -0.4550   -3.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -1.0644   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -2.3237   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -0.9762    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.8896    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.4239    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    1.8928    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    0.4034    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    3.0565   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    3.1164   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    3.6212    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.8083    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.1902   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.6705   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.2590    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.6862    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -1.4131    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    0.8516    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    2.1706    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    2.1752    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.9031   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056    3.2721   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    3.2753    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    1.6478   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    2.5218   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -0.2746   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    1.4857    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.9603    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -0.2590    2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -1.4968    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    1.0807   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469   -0.6596   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9169   -0.5318    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0921    1.2014    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8950   -0.1984    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0765    0.8394   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367   -1.2904   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0405   -0.4724   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7764   -1.7943   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6085   -2.1937   -3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8129   -2.7328   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492   -3.3838   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1461   -2.3441    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766    1.4352   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    1.6668   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 13 34  1  0
 34  8  1  0
 17 11  1  0
 25 20  1  0
 22 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  1
 17 56  1  6
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
 26 70  1  1
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b)-Cholest-5-en-3-ol pentanoate	HMDB
(3b)-Cholest-5-en-3-ol pentanoic acid	HMDB
5-Cholesten-3b-ol valerate	HMDB
Cholest-5-en-3b-ol valerate	HMDB
Cholesterol pentanoate	HMDB
Cholesterol pentanoic acid	HMDB
Cholesterol valerate	HMDB
Cholesteryl N-valerate	HMDB
Cholesteryl pentanoate	HMDB
Cholesteryl pentanoic acid	HMDB
Cholesteryl valerate	HMDB
Valeric acid cholesteryl ester	HMDB
(1S,2R,5S,10S,11S,14R,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl pentanoic acid	Generator, HMDB

Chemical Formula

C₃₂H₅₄O₂

Average Molecular Weight

470.77

Monoisotopic Molecular Weight

470.412380972

IUPAC Name

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

Traditional Name

cholesteryl valerate

CAS Registry Number

7726-03-6

SMILES

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

InChI Identifier

InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

InChI Key

RWTQCZGAMKTBRV-PTHRTHQKSA-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

Blood (PMID: 5318997)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0003442)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0003442)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003442)

Source

Endogenous

Endogenous (HMDB: HMDB0003442)

Animal

Animal (HMDB: HMDB0003442)

Exogenous

Food

Food (HMDB: HMDB0003442)

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: HMDB0003442)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003442)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003442)

Lipid metabolism pathway (HMDB: HMDB0003442)

Cellular process

Cell signaling (HMDB: HMDB0003442)

Biochemical process

Lipid transport (HMDB: HMDB0003442)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	530.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.9e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	12.070 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.1e-06 g/L	ALOGPS
logP	8.15	ALOGPS
logP	9.14	ChemAxon
logS	-7.7	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	10	ChemAxon
Refractivity	143.6 m³·mol⁻¹	ChemAxon
Polarizability	60.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.153	31661259
DarkChem	[M-H]-	214.5	31661259
DeepCCS	[M-2H]-	256.104	30932474
DeepCCS	[M+Na]+	230.263	30932474
AllCCS	[M+H]+	224.5	32859911
AllCCS	[M+H-H2O]+	223.1	32859911
AllCCS	[M+NH4]+	225.8	32859911
AllCCS	[M+Na]+	226.1	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	213.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(5:0)	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCC)[C@H](C)CCCC(C)C	3405.3	Standard polar	33892256
CE(5:0)	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCC)[C@H](C)CCCC(C)C	3525.8	Standard non polar	33892256
CE(5:0)	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCC)[C@H](C)CCCC(C)C	3533.3	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(5:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-6019700000-d9579c8391c5732bf070	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CE(5:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 10V, Positive-QTOF	splash10-00dr-5005900000-2c01cb47f63926e3f1eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 20V, Positive-QTOF	splash10-05n0-9007100000-a2810c3825f202ba8cc7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 40V, Positive-QTOF	splash10-0a4i-7009100000-124543f1d289ec291583	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 10V, Negative-QTOF	splash10-014i-1004900000-0a563e481314bdf58e9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 20V, Negative-QTOF	splash10-00kr-2109300000-3e931b7f0e4f6919151a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 40V, Negative-QTOF	splash10-0673-4009000000-5cc06c4c3d7eb569a276	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 10V, Negative-QTOF	splash10-014i-1100900000-a140c26227ca8cf87f57	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 20V, Negative-QTOF	splash10-015i-5009400000-d1a3e0d453568ad5bdd0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 40V, Negative-QTOF	splash10-014i-9000000000-d6f470aaed779b662773	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 10V, Positive-QTOF	splash10-00xr-1018900000-2e62d1876a2c06055063	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 20V, Positive-QTOF	splash10-0a4l-9033000000-0419c22f7593e7330daa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(5:0) 40V, Positive-QTOF	splash10-0a4l-9311000000-a52faf9b5d57fea56f66	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023174

KNApSAcK ID

Not Available

Chemspider ID

99889

KEGG Compound ID

C02530

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

111329

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1476391

References

Synthesis Reference

Not Available

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(5:0) (HMDB0003442)

MOL for HMDB0003442 (CE(5:0))

3D MOL for HMDB0003442 (CE(5:0))

3D SDF for HMDB0003442 (CE(5:0))

3D-SDF for HMDB0003442 (CE(5:0))

PDB for HMDB0003442 (CE(5:0))

3D PDB for HMDB0003442 (CE(5:0))

SMILES for HMDB0003442 (CE(5:0))

INCHI for HMDB0003442 (CE(5:0))

Structure for HMDB0003442 (CE(5:0))

3D Structure for HMDB0003442 (CE(5:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes