Mrv0541 02231221292D          

 47 46  0  0  1  0            999 V2000
   21.2403   -7.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5652   -8.3788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8901   -7.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9154   -8.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2149   -8.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0384   -9.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1529   -9.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2122   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9267   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3556   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0701   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2136   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9280   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6425   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3570   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0715   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7859   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5004   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5004   -7.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923   -9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6068   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0357   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4647   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8936   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6081   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3226   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0370   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4660   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1805   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8950   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6094   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3239   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3239  -10.3959    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
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007535

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,39,42H,3-4,6,8-10,12,14-16,18,20-21,24-38H2,1-2H3/b7-5-,13-11-,19-17-,23-22-/t39-/m0/s1

> <INCHI_KEY>
WGGPVIRCYGIRPH-XHATVUSISA-N

> <FORMULA>
C41H72O5

> <MOLECULAR_WEIGHT>
645.0074

> <EXACT_MASS>
644.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.5372287998717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.14

> <JCHEM_LOGP>
13.222819145333332

> <ALOGPS_LOGS>
-7.67

> <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>
199.77130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007535

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/18:0/0:0)

> <SYNONYMS>
1-eicsoate; 1-eicsoatetraenoyl-2-stearoyl-sn-glycerol; 1-eicsoic acid; DAG(20:4/18:0); DAG(20:4n3/18:0); DAG(20:4w3/18:0); DAG(38:4); DG(20:4/18:0); DG(20:4n3/18:0); DG(20:4w3/18:0); DG(38:4); Diacylglycerol; Diacylglycerol(20:4/18:0); Diacylglycerol(20:4n3/18:0); Diacylglycerol(20:4w3/18:0); Diacylglycerol(38:4); Diglyceride

$$$$