Mrv0541 02231221272D          

 49 48  0  0  1  0            999 V2000
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   11.0362   -8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7508   -8.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8941   -8.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088   -8.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3231   -8.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0377   -8.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007513

> <DATABASE_NAME>
bmdb

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

> <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/h11,13,17,19,23,25,29,31,41,44H,3-10,12,14-16,18,20-22,24,26-28,30,32-40H2,1-2H3/b13-11-,19-17-,25-23-,31-29-/t41-/m0/s1

> <INCHI_KEY>
LOXKXTMPIRLCJL-SDNYUQNHSA-N

> <FORMULA>
C43H76O5

> <MOLECULAR_WEIGHT>
673.0605

> <EXACT_MASS>
672.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
86.63102074773344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.45

> <JCHEM_LOGP>
14.111956475333333

> <ALOGPS_LOGS>
-7.76

> <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>
208.97330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007513

> <GENERIC_NAME>
DG(20:4(5Z,8Z,11Z,14Z)/20:0/0:0)

> <SYNONYMS>
1-arachidonoyl-2-arachidonyl-sn-glycerol; DAG(20:4/20:0); DAG(20:4n6/20:0); DAG(20:4w6/20:0); DAG(40:4); DG(20:4/20:0); DG(20:4n6/20:0); DG(20:4w6/20:0); DG(40:4); Diacylglycerol; Diacylglycerol(20:4/20:0); Diacylglycerol(20:4n6/20:0); Diacylglycerol(20:4w6/20:0); Diacylglycerol(40:4); Diglyceride

$$$$