DG(10:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5))
  Mrv1652309182103462D          

 39 38  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
   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
   20.5734   -4.1862    0.0000 O   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
   18.4311   -5.3707    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
   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 18  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
M  END
> <DATABASE_ID>
HMDB0294499

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O6/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-24-30(34)25-23-27-33(37)39-29-31(35)28-38-32(36)26-22-20-17-10-8-6-4-2/h11-12,14-15,18-19,21,24,31,35H,3-10,13,16-17,20,22-23,25-29H2,1-2H3/b12-11-,15-14-,19-18-,24-21+/t31-/m1/s1

> <INCHI_KEY>
VYYMKBGJOHEYSB-ZKQZXHNPSA-N

> <FORMULA>
C33H54O6

> <MOLECULAR_WEIGHT>
546.789

> <EXACT_MASS>
546.392039459

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.86982247309052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(decanoyloxy)-2-hydroxypropyl (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
8.846797246333331

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.762156951270597

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221104848539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037482130546

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
163.5814

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-hydroxypropyl (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0294499

> <GENERIC_NAME>
DG(10:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5))

$$$$