Mrv1572004261620102D          

 40 39  0  0  1  0            999 V2000
   -4.3677    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.5099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0638   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.1270    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  1  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
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  6  0  0  0
 28 25  2  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 18  1  0  0  0  0
 39 19  1  0  0  0  0
 24 40  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040351

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O4/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/h6-7,9-10,12-13,15-16,18-19,24,26-27H,2-5,8,11,14,17,20-23H2,1H3/b7-6+,10-9+,13-12+,16-15+,19-18+/t24-/m0/s1

> <INCHI_KEY>
HDIQCISTZKHUDO-JGUSGSGWSA-N

> <FORMULA>
C25H40O4

> <MOLECULAR_WEIGHT>
404.591

> <EXACT_MASS>
404.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.1725473621012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.9398435863333345

> <ALOGPS_LOGS>
-5.80

> <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>
127.29649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(22:5(4Z,7Z,10Z,13Z,16Z)/0:0/0:0)

$$$$