Mrv0541 02231221452D          

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M  END
> <DATABASE_ID>
BMDB0007811

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H96O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h47,50H,3-46H2,1-2H3/t47-/m0/s1

> <INCHI_KEY>
RQUWQRRCUNWZCO-MFERNQICSA-N

> <FORMULA>
C49H96O5

> <MOLECULAR_WEIGHT>
765.2835

> <EXACT_MASS>
764.725776182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
105.41776951303571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(docosanoyloxy)-3-hydroxypropyl tetracosanoate

> <ALOGPS_LOGP>
10.84

> <JCHEM_LOGP>
18.227055092

> <ALOGPS_LOGS>
-7.79

> <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>
232.11290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007811

> <GENERIC_NAME>
DG(24:0/22:0/0:0)

$$$$