Mrv0541 02231220492D          

 51 54  0  0  1  0            999 V2000
   16.4410   -8.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8907   -5.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8907   -6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4617   -6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1763   -5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7109   -6.9214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.4617   -5.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1530   -6.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7042   -7.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9461   -6.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4485   -8.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7172   -6.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9324   -8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1641   -6.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7352   -4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1572   -7.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3769   -4.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9915   -3.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7988   -3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0551   -2.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5042   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8625   -2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8673   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5818   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2963   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4397   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8686   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2976   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0121   -8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265   -6.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0006733

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <INCHI_KEY>
VOEVEGPMRIYYKC-IWVSHIRDSA-N

> <FORMULA>
C49H76O2

> <MOLECULAR_WEIGHT>
697.1265

> <EXACT_MASS>
696.584531676

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
88.63590097246613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
10.03

> <JCHEM_LOGP>
14.529824983000001

> <ALOGPS_LOGS>
-7.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.045611361958014

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
228.51350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006733

> <GENERIC_NAME>
CE(22:6)

> <SYNONYMS>
22:6 Cholesterol ester; cholest-5-en-3beta-yl (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoate; cholest-5-en-3beta-yl (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoate); cholest-5-en-3beta-yl (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid; Cholesteryl docosahexaenoate; Cholesteryl docosahexaenoic acid

$$$$