Mrv0541 02231221402D          

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M  END
> <DATABASE_ID>
BMDB0007733

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,37,40H,3-4,6,8-10,12,14-15,18,21,23,25-36H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1

> <INCHI_KEY>
ZVROWTOTBSWALZ-MTCOIHPXSA-N

> <FORMULA>
C39H66O5

> <MOLECULAR_WEIGHT>
614.9383

> <EXACT_MASS>
614.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
77.33642662142395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
11.971760158666665

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
191.68590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007733

> <GENERIC_NAME>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:0/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-myristoyl-sn-glycerol; DAG(22:5/14:0); DAG(22:5n3/14:0); DAG(22:5w3/14:0); DAG(36:5); DG(22:5/14:0); DG(22:5n3/14:0); DG(22:5w3/14:0); DG(36:5); Diacylglycerol; Diacylglycerol(22:5/14:0); Diacylglycerol(22:5n3/14:0); Diacylglycerol(22:5w3/14:0); Diacylglycerol(36:5); Diglyceride

$$$$