Mrv0541 02231221362D          

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M  END
> <DATABASE_ID>
BMDB0007657

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCC\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/C43H72O5/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/h6,8,11-14,17-19,23,28,30,41,44H,3-5,7,9-10,15-16,20-22,24-27,29,31-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,23-18-,30-28-/t41-/m0/s1

> <INCHI_KEY>
IJQJNLWIGQWLKJ-DOIMQTEOSA-N

> <FORMULA>
C43H72O5

> <MOLECULAR_WEIGHT>
669.0288

> <EXACT_MASS>
668.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
83.96495412108158

> <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 (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
13.388113161999998

> <ALOGPS_LOGS>
-7.74

> <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>
211.20650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007657

> <GENERIC_NAME>
DG(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-docosadienoyl-2-stearidonoyl-sn-glycerol; DAG(22:2/18:4); DAG(22:2n6/18:4n3); DAG(22:2w6/18:4w3); DAG(40:6); DG(22:2/18:4); DG(22:2n6/18:4n3); DG(22:2w6/18:4w3); DG(40:6); Diacylglycerol; Diacylglycerol(22:2/18:4); Diacylglycerol(22:2n6/18:4n3); Diacylglycerol(22:2w6/18:4w3); Diacylglycerol(40:6); Diglyceride

$$$$