MG(0:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/0:0)
  Mrv1652309122103572D          

 30 29  0  0  1  0            999 V2000
   24.1452   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1839   -7.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2225   -6.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1451   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2610   -7.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1836   -8.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4691   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4691   -9.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7550   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0409   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3267   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5017   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7875   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0734   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2484   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5343   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8201   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9951   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2809   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5668   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8527   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8527   -9.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5994   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1711   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -8.5581    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  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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>
HMDB0260555

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CCC(=O)OC(CO)CO

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

> <INCHI_KEY>
JPLDMLPVIGABDC-BGKMTWLOSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.574

> <EXACT_MASS>
418.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.7769552697883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.347110862666666

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619146331775

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.27837261992142

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087118091716546

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
129.92860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0260555

> <GENERIC_NAME>
MG(0:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/0:0)

$$$$