Mrv0541 02231220492D          

 55 58  0  0  1  0            999 V2000
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   15.7975   -8.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2231   -8.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4425   -5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0570   -4.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8643   -4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1205   -3.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0782   -9.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9278   -3.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5696   -3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3653   -8.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493   -9.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9364   -8.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2203   -9.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074   -8.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7786  -12.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0006729

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H80O2/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/h11-12,14-15,17-18,20-21,30,39-40,42-46H,7-10,13,16,19,22-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <INCHI_KEY>
ITGTXSFLBABXQA-BMURBKCOSA-N

> <FORMULA>
C49H80O2

> <MOLECULAR_WEIGHT>
701.1583

> <EXACT_MASS>
700.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
91.30328881517877

> <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[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.47

> <JCHEM_LOGP>
15.253668296333336

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04219856267654

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
226.28029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22:4 cholesteryl ester

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006729

> <GENERIC_NAME>
CE(22:4)

> <SYNONYMS>
22:4 Cholesterol ester; cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z-docosatetraenoate; cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z-docosatetraenoic acid; Cholesteryl docosatetraenoate; Cholesteryl docosatetraenoic acid

$$$$