Mrv0541 02231221212D          

 43 42  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   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9907   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4196   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1341   -3.7349    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
   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
   17.5299   -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  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  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  6  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007414

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,35,38H,3-10,12,14-15,18-34H2,1-2H3/b13-11-,17-16-/t35-/m0/s1

> <INCHI_KEY>
IFICCERBULNVSQ-CJZWHCSYSA-N

> <FORMULA>
C37H68O5

> <MOLECULAR_WEIGHT>
592.9328

> <EXACT_MASS>
592.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
76.7496078627149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.00

> <JCHEM_LOGP>
12.168387798666664

> <ALOGPS_LOGS>
-7.62

> <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>
179.13410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007414

> <GENERIC_NAME>
DG(20:2(11Z,14Z)/14:0/0:0)

> <SYNONYMS>
1-eicosadienoyl-2-myristoyl-sn-glycerol; DAG(20:2/14:0); DAG(20:2n6/14:0); DAG(20:2w6/14:0); DAG(34:2); DG(20:2/14:0); DG(20:2n6/14:0); DG(20:2w6/14:0); DG(34:2); Diacylglycerol; Diacylglycerol(20:2/14:0); Diacylglycerol(20:2n6/14:0); Diacylglycerol(20:2w6/14:0); Diacylglycerol(34:2); Diglyceride

$$$$