DG(10:0/0:0/20:5(5Z,8Z,10E,14Z,17Z)-OH(12))
  Mrv1652309182104012D          

 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
   19.7484   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0343   -5.3707    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
   17.4952   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7811   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0670   -4.9576    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
   15.3529   -6.1422    0.0000 O   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
   10.8464   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1322   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181   -5.3707    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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0294535

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O6/c1-3-5-7-9-13-18-22-26-32(36)38-28-31(35)29-39-33(37)27-23-19-15-12-11-14-17-21-25-30(34)24-20-16-10-8-6-4-2/h6,8,12,14-17,20-21,25,30-31,34-35H,3-5,7,9-11,13,18-19,22-24,26-29H2,1-2H3/b8-6-,15-12-,17-14-,20-16-,25-21+/t30?,31-/m1/s1

> <INCHI_KEY>
DAEVLTOKBAJIBZ-KBKBBGQOSA-N

> <FORMULA>
C33H54O6

> <MOLECULAR_WEIGHT>
546.789

> <EXACT_MASS>
546.392039459

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.67874192496883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(decanoyloxy)-2-hydroxypropyl (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
8.073537101666666

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.720819929173768

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221426187796

> <JCHEM_PKA_STRONGEST_BASIC>
-1.608710135350281

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
165.5954

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-hydroxypropyl (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0294535

> <GENERIC_NAME>
DG(10:0/0:0/20:5(5Z,8Z,10E,14Z,17Z)-OH(12))

$$$$