Mrv0541 02231221362D          

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M  END
> <DATABASE_ID>
BMDB0007654

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,41,44H,3-10,15-16,20-22,24-40H2,1-2H3/b13-11-,14-12-,19-17-,23-18-/t41-/m0/s1

> <INCHI_KEY>
HCTGXWJRDDNPHS-AFRYFLNXSA-N

> <FORMULA>
C43H76O5

> <MOLECULAR_WEIGHT>
673.0605

> <EXACT_MASS>
672.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
86.67739006032578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
14.111956475333333

> <ALOGPS_LOGS>
-7.76

> <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>
208.97330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007654

> <GENERIC_NAME>
DG(22:2(13Z,16Z)/18:2(9Z,12Z)/0:0)

> <SYNONYMS>
1-docosadienoyl-2-linoleoyl-sn-glycerol; DAG(22:2/18:2); DAG(22:2n6/18:2n6); DAG(22:2w6/18:2w6); DAG(40:4); DG(22:2/18:2); DG(22:2n6/18:2n6); DG(22:2w6/18:2w6); DG(40:4); Diacylglycerol; Diacylglycerol(22:2/18:2); Diacylglycerol(22:2n6/18:2n6); Diacylglycerol(22:2w6/18:2w6); Diacylglycerol(40:4); Diglyceride

$$$$