Mrv0541 02231221392D          

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M  END
> <DATABASE_ID>
BMDB0007717

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,27,29,33,35,43,46H,3-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1

> <INCHI_KEY>
WNUNKABSNHKCKL-VLFUWYQTSA-N

> <FORMULA>
C45H76O5

> <MOLECULAR_WEIGHT>
697.0819

> <EXACT_MASS>
696.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
87.84566448144598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
10.11

> <JCHEM_LOGP>
14.277250492

> <ALOGPS_LOGS>
-7.88

> <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>
220.40850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.15e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007717

> <GENERIC_NAME>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z)/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-eicosenoyl-sn-glycerol; 1-osbondoyl-2-eicosenoyl-sn-glycerol; DAG(22:5/20:1); DAG(22:5n6/20:1n9); DAG(22:5w6/20:1w9); DAG(42:6); DG(22:5/20:1); DG(22:5n6/20:1n9); DG(22:5w6/20:1w9); DG(42:6); Diacylglycerol; Diacylglycerol(22:5/20:1); Diacylglycerol(22:5n6/20:1n9); Diacylglycerol(22:5w6/20:1w9); Diacylglycerol(42:6); Diglyceride

$$$$