Mrv0541 02231221202D          

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M  END
> <DATABASE_ID>
BMDB0007383

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H92O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h45,48H,3-44H2,1-2H3/t45-/m0/s1

> <INCHI_KEY>
WGNDGJTYGIEOFX-GWHBCOKCSA-N

> <FORMULA>
C47H92O5

> <MOLECULAR_WEIGHT>
737.2304

> <EXACT_MASS>
736.694476054

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
101.06627487194027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl tetracosanoate

> <ALOGPS_LOGP>
10.79

> <JCHEM_LOGP>
17.337917762

> <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>
222.9109

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007383

> <GENERIC_NAME>
DG(20:0/24:0/0:0)

> <SYNONYMS>
1-arachidonyl-2-lignoceroyl-sn-glycerol; DAG(20:0/24:0); DAG(44:0); DG(20:0/24:0); DG(44:0); Diacylglycerol; Diacylglycerol(20:0/24:0); Diacylglycerol(44:0); Diglyceride

$$$$