Mrv0541 02231221092D          

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M  END
> <DATABASE_ID>
BMDB0007175

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,41,44H,3-10,12,14-16,18,20-40H2,1-2H3/b13-11-,19-17-/t41-/m0/s1

> <INCHI_KEY>
CPEWURNZWJEDDC-CMFLVMKTSA-N

> <FORMULA>
C43H80O5

> <MOLECULAR_WEIGHT>
677.0923

> <EXACT_MASS>
676.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
88.78658690608297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.63

> <JCHEM_LOGP>
14.835799788666666

> <ALOGPS_LOGS>
-7.81

> <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>
206.74009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007175

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

> <SYNONYMS>
1-stearoyl-2-docosadienoyl-sn-glycerol; DAG(18:0/22:2); DAG(18:0/22:2n6); DAG(18:0/22:2w6); DAG(40:2); DG(18:0/22:2); DG(18:0/22:2n6); DG(18:0/22:2w6); DG(40:2); Diacylglycerol; Diacylglycerol(18:0/22:2); Diacylglycerol(18:0/22:2n6); Diacylglycerol(18:0/22:2w6); Diacylglycerol(40:2); Diglyceride

$$$$