Mrv0541 02231221432D          

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M  END
> <DATABASE_ID>
BMDB0007772

> <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)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <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/h5-8,11-14,17-19,21-23,25,27,31,33,41,44H,3-4,9-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t41-/m0/s1

> <INCHI_KEY>
VWVKSXGRTNEJFD-YUYJAAIOSA-N

> <FORMULA>
C43H66O5

> <MOLECULAR_WEIGHT>
662.9811

> <EXACT_MASS>
662.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
79.15792127910832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.38

> <JCHEM_LOGP>
12.302348191999998

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
214.55630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007772

> <GENERIC_NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/0:0)

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

$$$$