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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

enzymes (6) Show 6 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 05:23:04 UTC

Update Date

2022-03-07 02:49:19 UTC

HMDB ID

HMDB0003822

Secondary Accession Numbers

HMDB03822

Metabolite Identification

Common Name

Cholesteryl acetate

Description

Cholesteryl acetate is a normal human cholesteryl ester present in diverse fluids and organs. Cholesteryl acetate is also present in foods. Food oxidation affects the quality and safety of the human diet by generating compounds with biological activities that can adversely affect health. In particular the susceptibility of cholesterol to oxidation is well known; certain products of cholesterol oxidation have been reported to produce cytotoxic, angiotoxic and carcinogenic effects. Cholesteryl ester (CE) is the major transport and storage form of cholesterol in lipoprotein particles and most cell types. Molecular composition of CE species is of high interest for arteriosclerosis research, i.e., as components of lipoprotein subclasses or in studies investigating the mechanisms involved in the generation of lipid laden foam cells. Thus, it has been shown that CE species in circulating plasma are strongly correlated with development of coronary heart disease. This may be related to specific CE species profiles generated by enzymes involved in lipoprotein metabolism like lecithin:cholesterol acyltransferase (EC 2.3.1.43, LCAT), acyl-coenzyme A:cholesterol acyltransferase 2 (EC 2.3.1.26, ACAT2) or cholesteryl ester transfer protein (CETP). The cholesteryl ester transfer protein has a key role in the metabolism of high-density lipoprotein (HDL), mediating the exchange of lipids between lipoproteins, resulting in the net transfer of cholesteryl ester from HDL to other lipoproteins and in the subsequent uptake of cholesterol by hepatocytes. By increasing the cholesteryl ester content of low-density and very-low-density lipoproteins, CETP promotes the atherogenicity of these lipoproteins. In addition, high plasma concentrations of CETP are associated with reduced concentrations of HDL cholesterol. (PMID: 10918380 , 16458590 , 9420339 , 3343104 , 6721900 , 7278520 ).

Structure

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


  Mrv1652309042020552D          

 35 38  0  0  0  0            999 V2000
 9998.5829 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4437 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.719210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7292 9998.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0127 9997.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7292 9999.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0077 9999.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2953 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7192 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8705 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1560 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1560 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8705 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.007410000.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.292910000.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2956 9999.5594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5811 9999.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5811 9998.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2956 9997.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0101 9998.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0101 9999.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.721910000.3921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7219 9999.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.5065 9999.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9914 9999.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.506510000.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.506510001.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.222210001.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.790810001.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.937910001.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.651510001.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.365210001.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.080810001.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.365210000.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.222210001.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 12  2  1  1  0  0  0
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 17  1  1  1  0  0  0
 15 16  1  0  0  0  0
 16  8  1  6  0  0  0
 21  7  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 23  9  1  6  0  0  0
 21 23  1  0  0  0  0
 14 22  1  0  0  0  0
 22  3  1  1  0  0  0
M  END

HMDB0003822
     RDKit          3D
Cholesteryl acetate
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.8478   -0.4558    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -0.3870    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   -0.2112   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -0.5117    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -0.4305   -1.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3773   -1.6400   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.4240   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.7044   -0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7026   -1.5492    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    0.6016   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.5661    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    1.4001    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    0.4250    0.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9610   -0.3737   -0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0591   -1.5687   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -1.0918   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -0.0882    0.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3232   -0.6471    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    1.0183    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5984    1.9658    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.9800    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    0.8434   -0.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1279    0.2881   -1.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9142    1.4284   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2997    0.7812   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.5382    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873   -1.2042    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6654   -0.8204   -2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.4058   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -1.7846    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4410   -1.0130    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7692    1.1231    2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.3885    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -0.3708    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.2448   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -2.2406   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.1481    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.6398   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -1.9237   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3361    1.4774   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.6531    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    2.9832    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    1.9385    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    2.9725   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6638    1.8820   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9283   -1.8430   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -1.9392   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   -1.0329   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418    0.3379   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    1.0886    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5174    1.7290    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7233    2.1716   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 79  1  0
M  END


  Mrv1652309042020552D          

 35 38  0  0  0  0            999 V2000
 9998.5829 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4437 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.719210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7292 9998.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.7292 9999.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0077 9999.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2953 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7192 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.8705 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.292910000.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.5811 9999.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9999.2956 9997.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.721910000.3921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7219 9999.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.5065 9999.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9914 9999.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.506510000.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10004.365210000.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.222210001.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 12  2  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 18  1  0  0  0  0
 10 17  1  0  0  0  0
 17  1  1  1  0  0  0
 15 16  1  0  0  0  0
 16  8  1  6  0  0  0
 21  7  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 23  9  1  6  0  0  0
 21 23  1  0  0  0  0
 14 22  1  0  0  0  0
 22  3  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0003822

> <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(C)=O)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
XUGISPSHIFXEHZ-VEVYEIKRSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07759809496264

> <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[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.554014441

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003272146910708

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
129.76799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0003822
     RDKit          3D
Cholesteryl acetate
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.8478   -0.4558    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -0.3870    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   -0.2112   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -0.5117    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -0.4305   -1.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3773   -1.6400   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.4240   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.7044   -0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7026   -1.5492    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    0.6016   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.5661    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    1.4001    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    0.4250    0.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9610   -0.3737   -0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0591   -1.5687   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -1.0918   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -0.0882    0.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3232   -0.6471    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    1.0183    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5984    1.9658    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.9800    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    0.8434   -0.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1279    0.2881   -1.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9142    1.4284   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -0.5639   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -1.1506   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -0.3011   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    0.4772    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0427    1.3307   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744   -0.5365    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    0.7812   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.5382    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873   -1.2042    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -0.7554    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789   -0.2701   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248   -2.5063   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -1.9938   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -0.8204   -2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.4058   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -1.7846    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -2.5134    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -1.0130    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    2.5490    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    1.1231    2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.3885    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -0.3708    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.2448   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -2.2406   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.1481    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.6398   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -1.9237   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -0.3702    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -0.2025    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -1.7302    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    1.4774   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.6531    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    2.9832    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    1.9385    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    2.9725   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    1.2640   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -0.3642   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638    1.8820   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    2.2540   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    1.2477   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    0.0872    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -1.4370    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -1.8430   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -1.9392   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   -1.0329   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418    0.3379   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    1.0886    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8088    0.7165   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174    1.7290    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7233    2.1716   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1353   -1.2013    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340   -1.0618    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152    0.0041    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    1.6507   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    1.0004   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 10 31  1  0
 31  5  1  0
 14  8  1  0
 22 17  1  0
 19 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  6
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  1
 14 47  1  6
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  6
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  6
 23 61  1  6
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.0218666.617   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8660.0288662.754   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8668.0098668.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8658.6958663.525   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8657.3578662.754   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8658.6958665.065   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0    8666.6818666.617   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8665.3518664.313   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0    8668.0098664.313   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0    8662.6928665.841   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.3588665.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.3588663.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6928662.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.6808668.169   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.3478667.399   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.3528665.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.0188665.074   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.0188663.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.3528662.764   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6868663.534   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.6868665.074   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.0148667.399   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0148665.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.4798665.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8670.3848666.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8669.4798667.875   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8669.4798669.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8670.8158670.181   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8668.1438670.181   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8672.1518669.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.4838670.181   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8674.8158669.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8676.1518670.181   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8674.8158667.875   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0    8670.8158668.641   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2    4   12                                                       
CONECT    3   22                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7   21                                                            
CONECT    8   16                                                            
CONECT    9   23                                                            
CONECT   10   11   17                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13    2                                                  
CONECT   13   12   18                                                       
CONECT   14   15   22                                                       
CONECT   15   14   16                                                       
CONECT   16   17   21   15    8                                             
CONECT   17   16   18   10    1                                             
CONECT   18   17   19   13                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20    7   23                                             
CONECT   22   23   26   14    3                                             
CONECT   23   22   24    9   21                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   27   35   22   25                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   30                                                       
CONECT   29   27                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   26                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0003822
HETATM    1  C1  UNL     1       8.848  -0.456   1.635  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.138  -0.387   0.334  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.807  -0.211  -0.712  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.765  -0.512   0.250  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.177  -0.431  -1.053  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.377  -1.640  -1.386  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.883  -1.424  -1.451  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.405  -0.704  -0.205  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.703  -1.549   1.002  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.108   0.602  -0.204  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.631   1.566   0.545  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.409   1.400   1.396  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.411   0.425   0.839  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.961  -0.374  -0.353  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.059  -1.569  -0.476  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.315  -1.092  -0.797  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.892  -0.088   0.133  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.323  -0.647   1.437  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.176   1.018   0.351  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.598   1.966   1.171  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.958   1.980   0.427  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.878   0.843  -0.535  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.128   0.288  -1.086  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.914   1.428  -1.686  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.919  -0.564  -0.198  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.163  -1.151  -0.738  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.313  -0.301  -1.096  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.875   0.477   0.082  1.00  0.00           C  
HETATM   29  C27 UNL     1      -8.043   1.331  -0.357  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.474  -0.537   1.076  1.00  0.00           C  
HETATM   31  C29 UNL     1       5.300   0.781  -1.033  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.262   0.538   1.902  1.00  0.00           H  
HETATM   33  H2  UNL     1       9.687  -1.204   1.544  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.160  -0.755   2.455  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.979  -0.270  -1.834  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.625  -2.506  -0.730  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.680  -1.994  -2.416  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.665  -0.820  -2.358  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.407  -2.406  -1.540  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.783  -1.785   1.583  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.156  -2.513   0.701  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.441  -1.013   1.624  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.134   2.549   0.565  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.769   1.123   2.407  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.909   2.389   1.456  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.295  -0.371   1.634  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.833   0.245  -1.263  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.390  -2.241  -1.287  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.130  -2.148   0.463  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.268  -0.640  -1.822  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.058  -1.924  -0.882  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.546  -0.370   2.224  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.248  -0.203   1.873  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.399  -1.730   1.519  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.336   1.477  -0.649  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.801   1.653   2.207  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.165   2.983   1.222  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.798   1.939   1.130  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.001   2.973  -0.067  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.260   1.264  -1.412  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.891  -0.364  -2.016  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.664   1.882  -1.056  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.119   2.254  -1.868  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.255   1.248  -2.726  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.244   0.087   0.688  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.334  -1.437   0.217  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.928  -1.843  -1.630  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.588  -1.939  -0.011  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.164  -1.033  -1.370  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.142   0.338  -1.953  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.117   1.089   0.580  1.00  0.00           H  
HETATM   72  H41 UNL     1      -8.809   0.717  -0.865  1.00  0.00           H  
HETATM   73  H42 UNL     1      -8.517   1.729   0.581  1.00  0.00           H  
HETATM   74  H43 UNL     1      -7.723   2.172  -1.000  1.00  0.00           H  
HETATM   75  H44 UNL     1      -8.135  -1.201   0.482  1.00  0.00           H  
HETATM   76  H45 UNL     1      -6.634  -1.062   1.551  1.00  0.00           H  
HETATM   77  H46 UNL     1      -8.115   0.004   1.793  1.00  0.00           H  
HETATM   78  H47 UNL     1       5.892   1.651  -0.674  1.00  0.00           H  
HETATM   79  H48 UNL     1       5.024   1.000  -2.089  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   31   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   10   14
CONECT    9   40   41   42
CONECT   10   11   11   31
CONECT   11   12   43
CONECT   12   13   44   45
CONECT   13   14   19   46
CONECT   14   15   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   19   22
CONECT   18   52   53   54
CONECT   19   20   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   60
CONECT   23   24   25   61
CONECT   24   62   63   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28   69   70
CONECT   28   29   30   71
CONECT   29   72   73   74
CONECT   30   75   76   77
CONECT   31   78   79
END

HMDB0003822
     RDKit          3D
Cholesteryl acetate
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.8478   -0.4558    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -0.3870    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   -0.2112   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -0.5117    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -0.4305   -1.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3773   -1.6400   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.4240   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.7044   -0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7026   -1.5492    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    0.6016   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.5661    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    1.4001    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    0.4250    0.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9610   -0.3737   -0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0591   -1.5687   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -1.0918   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -0.0882    0.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3232   -0.6471    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    1.0183    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5984    1.9658    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.9800    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    0.8434   -0.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1279    0.2881   -1.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9142    1.4284   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -0.5639   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -1.1506   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -0.3011   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    0.4772    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0427    1.3307   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744   -0.5365    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    0.7812   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.5382    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873   -1.2042    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -0.7554    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789   -0.2701   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248   -2.5063   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -1.9938   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -0.8204   -2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.4058   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -1.7846    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -2.5134    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -1.0130    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    2.5490    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    1.1231    2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.3885    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -0.3708    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.2448   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -2.2406   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.1481    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.6398   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -1.9237   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -0.3702    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -0.2025    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -1.7302    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    1.4774   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.6531    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    2.9832    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    1.9385    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    2.9725   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    1.2640   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -0.3642   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638    1.8820   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    2.2540   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    1.2477   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    0.0872    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -1.4370    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -1.8430   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -1.9392   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   -1.0329   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418    0.3379   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    1.0886    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8088    0.7165   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174    1.7290    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7233    2.1716   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1353   -1.2013    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340   -1.0618    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152    0.0041    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    1.6507   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    1.0004   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 10 31  1  0
 31  5  1  0
 14  8  1  0
 22 17  1  0
 19 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  6
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  1
 14 47  1  6
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  6
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  6
 23 61  1  6
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Cholesteryl acetate	ChEBI
(3beta)-Cholest-5-en-3-ol acetate	ChEBI
3-Cholesteryl acetate	ChEBI
3beta-Acetoxycholest-5-ene	ChEBI
5-Cholesten-3beta-ol acetate	ChEBI
Cholest-5-en-3beta-ol acetate	ChEBI
Cholest-5-en-3beta-yl acetate	ChEBI
Cholesterol 3-acetate	ChEBI
Cholesterol 3beta-acetate	ChEBI
Cholesterol acetate	ChEBI
(-)-Cholesteryl acetic acid	Generator
(3b)-Cholest-5-en-3-ol acetate	Generator
(3b)-Cholest-5-en-3-ol acetic acid	Generator
(3beta)-Cholest-5-en-3-ol acetic acid	Generator
(3Β)-cholest-5-en-3-ol acetate	Generator
(3Β)-cholest-5-en-3-ol acetic acid	Generator
3-Cholesteryl acetic acid	Generator
3b-Acetoxycholest-5-ene	Generator
3Β-acetoxycholest-5-ene	Generator
5-Cholesten-3b-ol acetate	Generator
5-Cholesten-3b-ol acetic acid	Generator
5-Cholesten-3beta-ol acetic acid	Generator
5-Cholesten-3β-ol acetate	Generator
5-Cholesten-3β-ol acetic acid	Generator
Cholest-5-en-3b-ol acetate	Generator
Cholest-5-en-3b-ol acetic acid	Generator
Cholest-5-en-3beta-ol acetic acid	Generator
Cholest-5-en-3β-ol acetate	Generator
Cholest-5-en-3β-ol acetic acid	Generator
Cholest-5-en-3b-yl acetate	Generator
Cholest-5-en-3b-yl acetic acid	Generator
Cholest-5-en-3beta-yl acetic acid	Generator
Cholest-5-en-3β-yl acetate	Generator
Cholest-5-en-3β-yl acetic acid	Generator
Cholesterol 3-acetic acid	Generator
Cholesterol 3b-acetate	Generator
Cholesterol 3b-acetic acid	Generator
Cholesterol 3beta-acetic acid	Generator
Cholesterol 3β-acetate	Generator
Cholesterol 3β-acetic acid	Generator
Cholesterol acetic acid	Generator
Cholesteryl acetic acid	Generator
Cholesterin acetate	HMDB
Cholesteryl acetate	HMDB

Chemical Formula

C₂₉H₄₈O₂

Average Molecular Weight

428.701

Monoisotopic Molecular Weight

428.365430786

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

CAS Registry Number

604-35-3

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(C)=O)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChI Key

XUGISPSHIFXEHZ-VEVYEIKRSA-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

acetate ester (CHEBI:78242 )
cholesterol ester (CHEBI:78242 )
Cholesterol and derivatives (LMST01010245 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	493.28 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	9.7e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	10.542 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	7.4	ALOGPS
logP	7.55	ChemAxon
logS	-7.5	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	7	ChemAxon
Refractivity	129.77 m³·mol⁻¹	ChemAxon
Polarizability	55.08 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
DeepCCS	[M-2H]-	252.742	30932474
DeepCCS	[M+Na]+	226.866	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.5	32859911
AllCCS	[M+NH4]+	215.0	32859911
AllCCS	[M+Na]+	215.4	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	209.7	32859911
AllCCS	[M+HCOO]-	212.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholesteryl acetate	[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(C)=O)[C@H](C)CCCC(C)C	3285.7	Standard polar	33892256
Cholesteryl acetate	[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(C)=O)[C@H](C)CCCC(C)C	3184.5	Standard non polar	33892256
Cholesteryl acetate	[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(C)=O)[C@H](C)CCCC(C)C	3257.2	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 - Cholesteryl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl acetate 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 - Cholesteryl acetate 10V, Positive-QTOF	splash10-004i-0015900000-b43da5edbd29f82b4522	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl acetate 20V, Positive-QTOF	splash10-0ar0-9286300000-3118e210917102a09065	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl acetate 40V, Positive-QTOF	splash10-0a4l-9612000000-0e8a350eaa619e892f96	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl acetate 10V, Negative-QTOF	splash10-016r-4009600000-e3995717fbf203826bb9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl acetate 20V, Negative-QTOF	splash10-0a4i-9001000000-501df47b66b7e55e8b5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-4217a5a06f562a356691	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2006078

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2723897

PDB ID

Not Available

ChEBI ID

78242

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1229281

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Liebisch G, Binder M, Schifferer R, Langmann T, Schulz B, Schmitz G: High throughput quantification of cholesterol and cholesteryl ester by electrospray ionization tandem mass spectrometry (ESI-MS/MS). Biochim Biophys Acta. 2006 Jan;1761(1):121-8. Epub 2006 Jan 18. [PubMed:16458590 ]
Kuivenhoven JA, Jukema JW, Zwinderman AH, de Knijff P, McPherson R, Bruschke AV, Lie KI, Kastelein JJ: The role of a common variant of the cholesteryl ester transfer protein gene in the progression of coronary atherosclerosis. The Regression Growth Evaluation Statin Study Group. N Engl J Med. 1998 Jan 8;338(2):86-93. [PubMed:9420339 ]
Pelillo M, Galletti G, Lercker G: Mass spectral fragmentations of cholesterol acetate oxidation products. Rapid Commun Mass Spectrom. 2000;14(14):1275-9. [PubMed:10918380 ]
Nicolaides N, Flores A, Santos EC, Robin JB, Smith RE: The lipids of chalazia. Invest Ophthalmol Vis Sci. 1988 Mar;29(3):482-6. [PubMed:3343104 ]
Dolphin PJ, Breckenridge WC, Dolphin MA, Tan MH: The lipoproteins of human umbilical cord blood apolipoprotein and lipid levels. Atherosclerosis. 1984 Apr;51(1):109-22. [PubMed:6721900 ]
Perkins EG, Hendren DJ, Bauer JE, El-Hamdy AH: High performance reversed phase chromatography of cholesterol and cholesteryl esters of human plasma lipoproteins. Lipids. 1981 Aug;16(8):609-13. [PubMed:7278520 ]

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

Showing metabocard for Cholesteryl acetate (HMDB0003822)

MOL for HMDB0003822 (Cholesteryl acetate)

3D MOL for HMDB0003822 (Cholesteryl acetate)

3D SDF for HMDB0003822 (Cholesteryl acetate)

3D-SDF for HMDB0003822 (Cholesteryl acetate)

PDB for HMDB0003822 (Cholesteryl acetate)

3D PDB for HMDB0003822 (Cholesteryl acetate)

SMILES for HMDB0003822 (Cholesteryl acetate)

INCHI for HMDB0003822 (Cholesteryl acetate)

Structure for HMDB0003822 (Cholesteryl acetate)

3D Structure for HMDB0003822 (Cholesteryl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes