Mrv0541 02231221042D          

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M  END
> <DATABASE_ID>
BMDB0007092

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)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/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,38,41H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-37H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-/t38-/m0/s1

> <INCHI_KEY>
HQNQQCVYQNJKCH-WWJJBLDJSA-N

> <FORMULA>
C40H66O5

> <MOLECULAR_WEIGHT>
626.949

> <EXACT_MASS>
626.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
77.50897397149221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
12.054407166999997

> <ALOGPS_LOGS>
-7.59

> <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>
197.40350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007092

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

> <SYNONYMS>
1-pentadecanoyl-2-docosahexaenoyl-sn-glycerol; DAG(15:0/22:6); DAG(15:0/22:6n3); DAG(15:0/22:6w3); DAG(37:6); DG(15:0/22:6); DG(15:0/22:6n3); DG(15:0/22:6w3); DG(37:6); Diacylglycerol; Diacylglycerol(15:0/22:6); Diacylglycerol(15:0/22:6n3); Diacylglycerol(15:0/22:6w3); Diacylglycerol(37:6); Diglyceride

$$$$