Mrv0541 02231221312D          

 47 46  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   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116   -2.9422    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   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1420   -2.9422    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
    7.5002   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2147   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6436   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3581   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0726   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7871   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5015   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2160   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9305   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6449   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3594   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0739   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7884   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5029   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2173   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9318   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6463   -4.5325    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  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  2  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
 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>
BMDB0007564

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O5/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/h5,7,11,13,17,19,22-23,27,29,39,42H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3/b7-5-,13-11-,19-17-,23-22-,29-27-/t39-/m0/s1

> <INCHI_KEY>
KTSNNVBEAOPRPI-BROCNRGJSA-N

> <FORMULA>
C41H70O5

> <MOLECULAR_WEIGHT>
642.9915

> <EXACT_MASS>
642.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
81.78267423015484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
9.89

> <JCHEM_LOGP>
12.860897488666666

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737778694

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
200.88790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007564

> <GENERIC_NAME>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:0/0:0)

> <SYNONYMS>
1-eicosapentaenoyl-2-stearoyl-sn-glycerol; DAG(20:5/18:0); DAG(20:5n3/18:0); DAG(20:5w3/18:0); DAG(38:5); DG(20:5/18:0); DG(20:5n3/18:0); DG(20:5w3/18:0); DG(38:5); Diacylglycerol; Diacylglycerol(20:5/18:0); Diacylglycerol(20:5n3/18:0); Diacylglycerol(20:5w3/18:0); Diacylglycerol(38:5); Diglyceride

$$$$