Mrv1572004261620112D          

 44 43  0  0  1  0            999 V2000
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   -3.1302   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1302   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9868   -4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1566   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8711   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3013   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
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 34  6  1  0  0  0  0
 35  7  1  0  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
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 41 16  1  0  0  0  0
 42 18  1  0  0  0  0
 43 19  1  0  0  0  0
 26 44  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040356

> <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])C\C([H])=C(/[H])CCCCC(=O)OC[C@@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,28-29H,2,5,8,11,14,17,20-25H2,1H3/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+/t26-/m0/s1

> <INCHI_KEY>
SPDDTJMNQZVMGO-HMOKEWCGSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.158758506519234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
6.467059259666668

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317003

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765316588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843369722915

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
137.61510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0)

$$$$