DG(20:4(5Z,8Z,11Z,14Z)-OH(18R)/0:0/i-12:0)
  Mrv1652309192117232D          

 41 40  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
   17.6894   -6.6226    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
   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
   13.1829   -6.6226    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
   10.9297   -6.6226    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
    8.6765   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624   -7.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9624   -7.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7157   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0016   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2875   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8592   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4310   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7169   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0028   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2886   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2886   -5.7826    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
  4 29  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0298333

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/c1-4-32(36)26-22-18-13-11-9-7-5-6-8-10-12-14-19-23-27-34(38)40-29-33(37)30-41-35(39)28-24-20-16-15-17-21-25-31(2)3/h6-9,12-14,18,31-33,36-37H,4-5,10-11,15-17,19-30H2,1-3H3/b8-6-,9-7-,14-12-,18-13-/t32-,33+/m0/s1

> <INCHI_KEY>
MAPFATHGYIHNDJ-LNTNFEHBSA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.859

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.05930415551612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
8.09

> <JCHEM_LOGP>
9.011139059666666

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.365538512332495

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221426187796

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3267117686012697

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
173.78240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0298333

> <GENERIC_NAME>
DG(20:4(5Z,8Z,11Z,14Z)-OH(18R)/0:0/i-12:0)

$$$$