Mrv0541 02231221442D          

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M  END
> <DATABASE_ID>
BMDB0007804

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h18,20,45,48H,3-17,19,21-44H2,1-2H3/b20-18-/t45-/m0/s1

> <INCHI_KEY>
CVHZTMNJLZHIFA-YNNWIYJUSA-N

> <FORMULA>
C47H90O5

> <MOLECULAR_WEIGHT>
735.2145

> <EXACT_MASS>
734.67882599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
99.58479738875992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propyl tetracosanoate

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
16.97599610533333

> <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>
224.02750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007804

> <GENERIC_NAME>
DG(24:0/20:1(11Z)/0:0)

$$$$