Mrv0541 02231221232D          

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M  END
> <DATABASE_ID>
BMDB0007452

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O5/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/h12,14,17-19,21-23,26-29,39,42H,3-11,13,15-16,20,24-25,30-38H2,1-2H3/b14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-/m0/s1

> <INCHI_KEY>
XJVAEKAZSPNGNT-CTDJQAONSA-N

> <FORMULA>
C41H68O5

> <MOLECULAR_WEIGHT>
640.9756

> <EXACT_MASS>
640.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
80.03357333688854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
12.498975832

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401056228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273780058

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
202.00450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007452

> <GENERIC_NAME>
DG(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)/0:0)

> <SYNONYMS>
1-meadoyl-2-g-linolenoyl-sn-glycerol; 1-meadoyl-2-gamma-linolenoyl-sn-glycerol; DAG(20:3/18:3); DAG(20:3n9/18:3n6); DAG(20:3w9/18:3w6); DAG(38:6); DG(20:3/18:3); DG(20:3n9/18:3n6); DG(20:3w9/18:3w6); DG(38:6); Diacylglycerol; Diacylglycerol(20:3/18:3); Diacylglycerol(20:3n9/18:3n6); Diacylglycerol(20:3w9/18:3w6); Diacylglycerol(38:6); Diglyceride

$$$$