DG(i-12:0/20:4(6E,8Z,11Z,14Z)-OH(5S)/0:0)
  Mrv1652309192117182D          

 41 40  0  0  1  0            999 V2000
   24.1445   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1833   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2218   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2604   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1829   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5459   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5459   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8318   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1177   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4036   -7.0358    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
   16.9753   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4685   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4685   -9.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0403   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3261   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6120   -8.5579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6120   -9.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8979   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1838   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4696   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6446   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9305   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2164   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3914   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6773   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1382   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7100   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9959   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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 20  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0298322

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25-32(37)26-23-28-35(39)41-33(29-36)30-40-34(38)27-22-19-16-15-17-20-24-31(2)3/h8-9,11-12,14,18,21,25,31-33,36-37H,4-7,10,13,15-17,19-20,22-24,26-30H2,1-3H3/b9-8-,12-11-,18-14-,25-21+/t32-,33-/m0/s1

> <INCHI_KEY>
ZHRSXQHTLRPAEI-RMOPXYNMSA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.859

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
69.93380182954526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
9.167046519666666

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.86530648450328

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010522532

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5455121946951689

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
173.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0298322

> <GENERIC_NAME>
DG(i-12:0/20:4(6E,8Z,11Z,14Z)-OH(5S)/0:0)

$$$$