DG(12:0/0:0/20:3(5Z,8Z,14Z)-O(11S,12R))
  Mrv1652309182104332D          

 41 41  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
   16.9753   -7.0357    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   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -7.0357    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
   12.6906   -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
   19.7484   -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
   18.3201   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4951   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7810   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0669   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0669   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3528   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6386   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9245   -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
 18 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  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
 31 32  1  0  0  0  0
 31 33  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  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>
HMDB0294611

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/c1-3-5-7-9-11-12-15-19-23-27-34(37)39-29-31(36)30-40-35(38)28-24-20-16-13-14-18-22-26-33-32(41-33)25-21-17-10-8-6-4-2/h13,16-18,21-22,31-33,36H,3-12,14-15,19-20,23-30H2,1-2H3/b16-13-,21-17-,22-18-/t31-,32?,33?/m1/s1

> <INCHI_KEY>
KUUXBBSPIVVKDB-YUQLGIRASA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.859

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.55348577124342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propyl dodecanoate

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
9.617410250333332

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221426187796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.397503748185458

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
170.56959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propyl dodecanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0294611

> <GENERIC_NAME>
DG(12:0/0:0/20:3(5Z,8Z,14Z)-O(11S,12R))

$$$$