Mrv0541 02231221302D          

 49 48  0  0  1  0            999 V2000
   22.2813   -7.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6063   -8.3493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9311   -7.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9565   -8.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560   -8.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0794   -9.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1940   -9.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -7.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -7.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678   -7.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -7.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5402   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -7.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9691   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6836   -7.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1125   -7.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8270   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -7.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -7.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899   -9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042   -9.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189   -9.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9332   -9.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478   -9.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3622   -9.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0767   -9.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7911   -9.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5057   -9.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2201   -9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9347   -9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6490   -9.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3636   -9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0780   -9.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7926   -9.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5069   -9.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216   -9.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9359   -9.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6505   -9.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3648   -9.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3647  -10.3662    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  2  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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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  6  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007544

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,41,44H,3-4,6,8-10,15-16,21-22,24,26-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-/t41-/m0/s1

> <INCHI_KEY>
CMOADEJDYGMJFA-WUIAEINNSA-N

> <FORMULA>
C43H72O5

> <MOLECULAR_WEIGHT>
669.0288

> <EXACT_MASS>
668.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
83.9724368048826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
13.388113161999998

> <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>
211.20650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007544

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)

> <SYNONYMS>
1-eicsoate; 1-eicsoatetraenoyl-2-eicosadienoyl-sn-glycerol; 1-eicsoic acid; DAG(20:4/20:2); DAG(20:4n3/20:2n6); DAG(20:4w3/20:2w6); DAG(40:6); DG(20:4/20:2); DG(20:4n3/20:2n6); DG(20:4w3/20:2w6); DG(40:6); Diacylglycerol; Diacylglycerol(20:4/20:2); Diacylglycerol(20:4n3/20:2n6); Diacylglycerol(20:4w3/20:2w6); Diacylglycerol(40:6); Diglyceride

$$$$