Mrv1652310011601252D          

 57 60  0  0  1  0            999 V2000
  -14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -1.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
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 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 29 28  1  0  0  0  0
 31 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 37  2  1  0  0  0  0
 37  3  1  0  0  0  0
 37 25  1  0  0  0  0
 38  4  1  1  0  0  0
 38 26  1  0  0  0  0
 39 28  2  0  0  0  0
 39 36  1  0  0  0  0
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 40 36  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
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 43 31  1  0  0  0  0
 43 41  1  0  0  0  0
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 45 27  1  0  0  0  0
 46  5  1  6  0  0  0
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 46 39  1  0  0  0  0
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 47  6  1  6  0  0  0
 47 35  1  0  0  0  0
 47 42  1  0  0  0  0
 47 43  1  0  0  0  0
 48 45  2  0  0  0  0
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 50 14  1  0  0  0  0
 51 15  1  0  0  0  0
 38 52  1  6  0  0  0
 40 53  1  1  0  0  0
 41 54  1  6  0  0  0
 42 55  1  1  0  0  0
 43 56  1  1  0  0  0
 44 57  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006732

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,28,37-38,40-44H,7-13,16-27,29-36H2,1-6H3/b15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

> <INCHI_KEY>
OWTYWMJVQZQWFH-UQPFUGTCSA-N

> <FORMULA>
C47H82O2

> <MOLECULAR_WEIGHT>
679.171

> <EXACT_MASS>
678.63148188

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
90.95994456830911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.91

> <JCHEM_LOGP>
15.450295936333335

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
213.72850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006732

> <GENERIC_NAME>
CE(20:1)

> <SYNONYMS>
20:1 Cholesterol ester; cholest-5-en-3beta-yl (11Z-eicosenoate; cholest-5-en-3beta-yl (11Z-eicosenoate); cholest-5-en-3beta-yl (11Z-eicosenoic acid; Cholesteryl eicosenoate; Cholesteryl eicosenoic acid

$$$$