DG(16:0/20:3(8Z,11Z,14Z)/0:0)
  Mrv1652311251918122D          

 44 43  0  0  0  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
   22.2219   -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
   21.2605   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1830   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5460   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5460   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8318   -7.0357    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   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6895   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9754   -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
   14.8330   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -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
   11.9765   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4685   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4685   -9.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0403   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3262   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6120   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8979   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1838   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4697   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6447   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9305   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2164   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3914   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6773   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1382   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  5  1  0  0  0  0
  6 24  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
 19 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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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
 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  2  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  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007111

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40H,3-10,12,14-16,19,21,23-36H2,1-2H3/b13-11-,18-17-,22-20-/t37-/m0/s1

> <INCHI_KEY>
XYIQDUUJTXPBFG-JKUSIIDJSA-N

> <FORMULA>
C39H70O5

> <MOLECULAR_WEIGHT>
618.9701

> <EXACT_MASS>
618.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.71929084306879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
10.10

> <JCHEM_LOGP>
12.695603472

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
189.4527

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007111

> <GENERIC_NAME>
DG(16:0/20:3(8Z,11Z,14Z)/0:0)

> <SYNONYMS>
1-palmitoyl-2-homo-g-linolenoyl-sn-glycerol; 1-palmitoyl-2-homo-gamma-linolenoyl-sn-glycerol; DAG(16:0/20:3); DAG(16:0/20:3n6); DAG(16:0/20:3w6); DAG(36:3); DG(16:0/20:3); DG(16:0/20:3n6); DG(16:0/20:3w6); DG(36:3); Diacylglycerol; Diacylglycerol(16:0/20:3); Diacylglycerol(16:0/20:3n6); Diacylglycerol(16:0/20:3w6); Diacylglycerol(36:3); Diglyceride

$$$$