Mrv0541 02231221362D          

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M  END
> <DATABASE_ID>
BMDB0007662

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,43,46H,3-10,15-16,21-25,27,29-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,28-26-/t43-/m0/s1

> <INCHI_KEY>
WPCQHKJLZMDRCC-SVQDOIIKSA-N

> <FORMULA>
C45H78O5

> <MOLECULAR_WEIGHT>
699.0978

> <EXACT_MASS>
698.584925606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
89.51208497030439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.31

> <JCHEM_LOGP>
14.639172148666663

> <ALOGPS_LOGS>
-7.82

> <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>
219.29190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007662

> <GENERIC_NAME>
DG(22:2(13Z,16Z)/20:3(8Z,11Z,14Z)/0:0)

> <SYNONYMS>
1-docosadienoyl-2-homo-g-linolenoyl-sn-glycerol; 1-docosadienoyl-2-homo-gamma-linolenoyl-sn-glycerol; DAG(22:2/20:3); DAG(22:2n6/20:3n6); DAG(22:2w6/20:3w6); DAG(42:5); DG(22:2/20:3); DG(22:2n6/20:3n6); DG(22:2w6/20:3w6); DG(42:5); Diacylglycerol; Diacylglycerol(22:2/20:3); Diacylglycerol(22:2n6/20:3n6); Diacylglycerol(22:2w6/20:3w6); Diacylglycerol(42:5); Diglyceride

$$$$