Mrv1572004261620102D          

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   -2.2243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6349   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  6  5  1  0  0  0  0
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 10  9  2  0  0  0  0
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 38 15  1  0  0  0  0
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 41 19  1  0  0  0  0
 24 42  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040353

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(CC)=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC([H])=C([H])CCC(=O)OC[C@@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6+,10-9+,13-12+,16-15+,19-18+/t24-/m0/s1

> <INCHI_KEY>
JWPHORDRFVRZPP-ZDXFFCSWSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.575

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.60267215679017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
5.577921929666667

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713280021838

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245563416168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843376814256

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
128.4131

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)

$$$$