Mrv0541 02231221262D          

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M  END
> <DATABASE_ID>
BMDB0007504

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,37,40H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3/b13-11-,18-17-,22-20-,27-25-/t37-/m0/s1

> <INCHI_KEY>
MPIXRXDQNLLCPW-HOXKCEEVSA-N

> <FORMULA>
C39H68O5

> <MOLECULAR_WEIGHT>
616.9542

> <EXACT_MASS>
616.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.07530641942282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
9.86

> <JCHEM_LOGP>
12.333681815333332

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737778694

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
190.56930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007504

> <GENERIC_NAME>
DG(20:4(5Z,8Z,11Z,14Z)/16:0/0:0)

> <SYNONYMS>
1-arachidonoyl-2-palmitoyl-sn-glycerol; DAG(20:4/16:0); DAG(20:4n6/16:0); DAG(20:4w6/16:0); DAG(36:4); DG(20:4/16:0); DG(20:4n6/16:0); DG(20:4w6/16:0); DG(36:4); Diacylglycerol; Diacylglycerol(20:4/16:0); Diacylglycerol(20:4n6/16:0); Diacylglycerol(20:4w6/16:0); Diacylglycerol(36:4); Diglyceride

$$$$