Mrv0541 02231221362D          

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   21.2013   -6.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007660

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O5/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/h11-14,17-20,43,46H,3-10,15-16,21-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t43-/m0/s1

> <INCHI_KEY>
LLLBPUHEROWIPK-ILFLBGHUSA-N

> <FORMULA>
C45H80O5

> <MOLECULAR_WEIGHT>
701.1137

> <EXACT_MASS>
700.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
90.82551102913598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.53

> <JCHEM_LOGP>
15.001093805333332

> <ALOGPS_LOGS>
-7.83

> <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>
218.17530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007660

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

> <SYNONYMS>
1-docosadienoyl-2-eicosadienoyl-sn-glycerol; DAG(22:2/20:2); DAG(22:2n6/20:2n6); DAG(22:2w6/20:2w6); DAG(42:4); DG(22:2/20:2); DG(22:2n6/20:2n6); DG(22:2w6/20:2w6); DG(42:4); Diacylglycerol; Diacylglycerol(22:2/20:2); Diacylglycerol(22:2n6/20:2n6); Diacylglycerol(22:2w6/20:2w6); Diacylglycerol(42:4); Diglyceride

$$$$