Mrv0541 02231221242D          

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M  END
> <DATABASE_ID>
BMDB0007463

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,25,27,31,33,43,46H,3-17,19,21-24,26,28-30,32,34-42H2,1-2H3/b20-18-,27-25-,33-31-/t43-/m0/s1

> <INCHI_KEY>
ZEHUKAZVLGGOII-VTXASNIHSA-N

> <FORMULA>
C45H82O5

> <MOLECULAR_WEIGHT>
703.1296

> <EXACT_MASS>
702.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
93.24231750515742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl docosanoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
15.363015462

> <ALOGPS_LOGS>
-7.85

> <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>
217.05870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007463

> <GENERIC_NAME>
DG(20:3(5Z,8Z,11Z)/22:0/0:0)

> <SYNONYMS>
1-meadoyl-2-behenoyl-sn-glycerol; DAG(20:3/22:0); DAG(20:3n9/22:0); DAG(20:3w9/22:0); DAG(42:3); DG(20:3/22:0); DG(20:3n9/22:0); DG(20:3w9/22:0); DG(42:3); Diacylglycerol; Diacylglycerol(20:3/22:0); Diacylglycerol(20:3n9/22:0); Diacylglycerol(20:3w9/22:0); Diacylglycerol(42:3); Diglyceride

$$$$