Mrv0541 02231221252D          

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M  END
> <DATABASE_ID>
BMDB0007478

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,39,42H,3-10,12,15,18,20-21,24-38H2,1-2H3/b13-11-,16-14-,19-17-,23-22-/t39-/m0/s1

> <INCHI_KEY>
IXAIQJBVEMECBS-OUKHRYQUSA-N

> <FORMULA>
C41H72O5

> <MOLECULAR_WEIGHT>
645.0074

> <EXACT_MASS>
644.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.21033247686931

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
10.08

> <JCHEM_LOGP>
13.222819145333332

> <ALOGPS_LOGS>
-7.67

> <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>
199.77130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007478

> <GENERIC_NAME>
DG(20:3(8Z,11Z,14Z)/18:1(11Z)/0:0)

> <SYNONYMS>
1-homo-g-linolenoyl-2-vaccenoyl-sn-glycerol; 1-homo-gamma-linolenoyl-2-vaccenoyl-sn-glycerol; DAG(20:3/18:1); DAG(20:3n6/18:1n7); DAG(20:3w6/18:1w7); DAG(38:4); DG(20:3/18:1); DG(20:3n6/18:1n7); DG(20:3w6/18:1w7); DG(38:4); Diacylglycerol; Diacylglycerol(20:3/18:1); Diacylglycerol(20:3n6/18:1n7); Diacylglycerol(20:3w6/18:1w7); Diacylglycerol(38:4); Diglyceride

$$$$