DG(i-12:0/0:0/20:4(5Z,7E,11Z,14Z)-OH(9))
  Mrv1652309192117332D          

 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
   23.4299   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4299   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7158   -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
   19.8593   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1452   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3202   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6061   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6061   -6.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8920   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1779   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3529   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6387   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9246   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0996   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6714   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5290   -4.9576    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 20  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  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  2  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
 29 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>
HMDB0298356

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/c1-4-5-6-7-8-9-10-15-20-25-32(36)26-21-16-13-18-23-28-35(39)41-30-33(37)29-40-34(38)27-22-17-12-11-14-19-24-31(2)3/h8-9,13,15-16,20-21,26,31-33,36-37H,4-7,10-12,14,17-19,22-25,27-30H2,1-3H3/b9-8-,16-13+,20-15-,26-21-/t32?,33-/m1/s1

> <INCHI_KEY>
AENIQBTWQSIYPO-WJZFVWRTSA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.859

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.88692362988643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

> <ALOGPS_LOGP>
8.24

> <JCHEM_LOGP>
9.167046519666666

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72081997446193

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221426187789

> <JCHEM_PKA_STRONGEST_BASIC>
-1.608710115541439

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
173.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0298356

> <GENERIC_NAME>
DG(i-12:0/0:0/20:4(5Z,7E,11Z,14Z)-OH(9))

$$$$