MG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/0:0/0:0)
  Mrv1652309122103532D          

 30 29  0  0  1  0            999 V2000
   24.1444   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2217   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2603   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4035   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5785   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8644   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1503   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1503   -7.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8971   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0721   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3579   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6438   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8188   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3906   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260502

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-23(27)19-16-14-17-20-25(29)30-22-24(28)21-26/h3-4,6-7,9-10,12-16,18,23-24,26-28H,2,5,8,11,17,19-22H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15-/t23?,24-/m0/s1

> <INCHI_KEY>
TVNJKXCFPFTCAH-WCFKLFFBSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.574

> <EXACT_MASS>
418.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.068304199129685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.347110862666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713280021838

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245563416175

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087089552418599

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
129.92860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0260502

> <GENERIC_NAME>
MG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/0:0/0:0)

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