Mrv0541 02231221062D          

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M  END
> <DATABASE_ID>
BMDB0007121

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39-/m0/s1

> <INCHI_KEY>
BXVYQJJBMVVALQ-VVSMSMGFSA-N

> <FORMULA>
C41H68O5

> <MOLECULAR_WEIGHT>
640.9756

> <EXACT_MASS>
640.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
79.29608952973861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
9.34

> <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>
14.577783786931047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834773715963587

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
202.0045

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007121

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

> <SYNONYMS>
1-palmitoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:0/22:6); DAG(16:0/22:6n3); DAG(16:0/22:6w3); DAG(38:6); DG(16:0/22:6); DG(16:0/22:6n3); DG(16:0/22:6w3); DG(38:6); Diacylglycerol; Diacylglycerol(16:0/22:6); Diacylglycerol(16:0/22:6n3); Diacylglycerol(16:0/22:6w3); Diacylglycerol(38:6); Diglyceride

$$$$