Mrv0541 02231221402D          

 55 54  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0007731

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,37,39,47,50H,3-11,13,15-17,19,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3/b14-12-,20-18-,27-25-,33-31-,39-37-/t47-/m0/s1

> <INCHI_KEY>
VDCXQDQEEBCLRY-VEYHXRHUSA-N

> <FORMULA>
C49H86O5

> <MOLECULAR_WEIGHT>
755.2041

> <EXACT_MASS>
754.647525862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
97.84189628897306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-hydroxypropan-2-yl tetracosanoate

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
16.417446808666664

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
237.69590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007731

> <GENERIC_NAME>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/24:0/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-lignoceroyl-sn-glycerol; 1-osbondoyl-2-lignoceroyl-sn-glycerol; DAG(22:5/24:0); DAG(22:5n6/24:0); DAG(22:5w6/24:0); DAG(46:5); DG(22:5/24:0); DG(22:5n6/24:0); DG(22:5w6/24:0); DG(46:5); Diacylglycerol; Diacylglycerol(22:5/24:0); Diacylglycerol(22:5n6/24:0); Diacylglycerol(22:5w6/24:0); Diacylglycerol(46:5); Diglyceride

$$$$