Mrv0541 02231221212D          

 49 48  0  0  1  0            999 V2000
   19.4288   -3.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1433   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8578   -3.3547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5723   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2867   -3.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3607   -4.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4828   -4.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2841   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1420   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8565   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5709   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2854   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9999   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7143   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7143   -2.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2147   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6436   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3581   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0726   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7871   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5015   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2160   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9305   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6449   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3594   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0739   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7884   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5029   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2173   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9318   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6463   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6463   -5.3576    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3  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  1  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  1  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  2  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>
BMDB0007401

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H76O5/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/h12,14,17-20,24,26,41,44H,3-11,13,15-16,21-23,25,27-40H2,1-2H3/b14-12-,19-17-,20-18-,26-24-/t41-/m0/s1

> <INCHI_KEY>
GUCWFGHNWKOBJT-VSVXWRETSA-N

> <FORMULA>
C43H76O5

> <MOLECULAR_WEIGHT>
673.0605

> <EXACT_MASS>
672.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
86.90037340562583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
14.111956475333333

> <ALOGPS_LOGS>
-7.75

> <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>
208.97330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007401

> <GENERIC_NAME>
DG(20:1(11Z)/20:3(8Z,11Z,14Z)/0:0)

> <SYNONYMS>
1-eicosenoyl-2-homo-g-linolenoyl-sn-glycerol; 1-eicosenoyl-2-homo-gamma-linolenoyl-sn-glycerol; DAG(20:1/20:3); DAG(20:1n9/20:3n6); DAG(20:1w9/20:3w6); DAG(40:4); DG(20:1/20:3); DG(20:1n9/20:3n6); DG(20:1w9/20:3w6); DG(40:4); Diacylglycerol; Diacylglycerol(20:1/20:3); Diacylglycerol(20:1n9/20:3n6); Diacylglycerol(20:1w9/20:3w6); Diacylglycerol(40:4); Diglyceride

$$$$