Mrv0541 02231221262D          

 51 50  0  0  1  0            999 V2000
   21.5898   -3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9147   -4.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2395   -3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2650   -4.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5644   -4.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3879   -4.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5025   -4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9907   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4196   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1341   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8486   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5631   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2776   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9921   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7065   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4210   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1355   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8499   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8499   -2.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8141   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5286   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6720   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3865   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1010   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8154   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5300   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2444   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9589   -4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6734   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6734   -6.1645    0.0000 O   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
  2  7  1  1  0  0  0
  8  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  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  1  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  5  1  0  0  0  0
 27 28  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
 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  1  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  6  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007492

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,43,46H,3-11,13,15-17,19,21-24,26,28-42H2,1-2H3/b14-12-,20-18-,27-25-/t43-/m0/s1

> <INCHI_KEY>
LRNYGWAQIGPPAD-PJYRBPHDSA-N

> <FORMULA>
C45H82O5

> <MOLECULAR_WEIGHT>
703.1296

> <EXACT_MASS>
702.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
92.42315015454764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl docosanoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
15.363015462

> <ALOGPS_LOGS>
-7.87

> <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>
217.05870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007492

> <GENERIC_NAME>
DG(20:3(8Z,11Z,14Z)/22:0/0:0)

> <SYNONYMS>
1-homo-g-linolenoyl-2-behenoyl-sn-glycerol; 1-homo-gamma-linolenoyl-2-behenoyl-sn-glycerol; DAG(20:3/22:0); DAG(20:3n6/22:0); DAG(20:3w6/22:0); DAG(42:3); DG(20:3/22:0); DG(20:3n6/22:0); DG(20:3w6/22:0); DG(42:3); Diacylglycerol; Diacylglycerol(20:3/22:0); Diacylglycerol(20:3n6/22:0); Diacylglycerol(20:3w6/22:0); Diacylglycerol(42:3); Diglyceride

$$$$