DG(22:1n9/0:0/20:4n6)
  Mrv1652304052008082D          

 51 50  0  0  1  0            999 V2000
   24.1443   -6.4802    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
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7482   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0341   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3199   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4949   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7807   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0666   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2416   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8133   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9883   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8459   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1317   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    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
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -6.6227    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  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29  5  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  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  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096572

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,43,46H,3-11,13,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b14-12-,19-17-,20-18-,27-25-,33-31-/t43-/m0/s1

> <INCHI_KEY>
DKWUBPVXICWTKQ-IECXURCBSA-N

> <FORMULA>
C45H78O5

> <MOLECULAR_WEIGHT>
699.114

> <EXACT_MASS>
698.584925612

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.07249815264669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.42

> <JCHEM_LOGP>
14.639172148666663

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221426187796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.397503748185458

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
219.2919

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (13Z)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096572

> <GENERIC_NAME>
DG(22:1n9/0:0/20:4n6)

$$$$