Mrv0541 02231221422D          

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M  END
> <DATABASE_ID>
BMDB0007771

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27-28,30-31,33,41,44H,3-4,6,8-10,15-16,20,24,26,29,32,34-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t41-/m0/s1

> <INCHI_KEY>
RTAMDSKHHWGJMG-HVANBCJVSA-N

> <FORMULA>
C43H66O5

> <MOLECULAR_WEIGHT>
662.9811

> <EXACT_MASS>
662.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
80.15069864504925

> <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 (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.40

> <JCHEM_LOGP>
12.302348191999998

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784008945297

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477274487327

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
214.55630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007771

> <GENERIC_NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0)

> <SYNONYMS>
1-docosahexaenoyl-2-g-linolenoyl-sn-glycerol; 1-docosahexaenoyl-2-gamma-linolenoyl-sn-glycerol; DAG(22:6/18:3); DAG(22:6n3/18:3n6); DAG(22:6w3/18:3w6); DAG(40:9); DG(22:6/18:3); DG(22:6n3/18:3n6); DG(22:6w3/18:3w6); DG(40:9); Diacylglycerol; Diacylglycerol(22:6/18:3); Diacylglycerol(22:6n3/18:3n6); Diacylglycerol(22:6w3/18:3w6); Diacylglycerol(40:9); Diglyceride

$$$$