Mrv0541 02231221252D          

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M  END
> <DATABASE_ID>
BMDB0007483

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O5/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/h6,8,11-14,17-19,21-23,26,28,39,42H,3-5,7,9-10,15-16,20,24-25,27,29-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-/t39-/m0/s1

> <INCHI_KEY>
UIDGDHJVUXZFLA-QKZIVHPESA-N

> <FORMULA>
C41H66O5

> <MOLECULAR_WEIGHT>
638.9597

> <EXACT_MASS>
638.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.16353395822865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
8.61

> <JCHEM_LOGP>
12.137054175333333

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
203.1211

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007483

> <GENERIC_NAME>
DG(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-homo-g-linolenoyl-2-stearidonoyl-sn-glycerol; 1-homo-gamma-linolenoyl-2-stearidonoyl-sn-glycerol; DAG(20:3/18:4); DAG(20:3n6/18:4n3); DAG(20:3w6/18:4w3); DAG(38:7); DG(20:3/18:4); DG(20:3n6/18:4n3); DG(20:3w6/18:4w3); DG(38:7); Diacylglycerol; Diacylglycerol(20:3/18:4); Diacylglycerol(20:3n6/18:4n3); Diacylglycerol(20:3w6/18:4w3); Diacylglycerol(38:7); Diglyceride

$$$$