Mrv0541 02231221082D          

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M  END
> <DATABASE_ID>
BMDB0007168

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,39,42H,3-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b19-17-,24-22-,30-28-/t39-/m0/s1

> <INCHI_KEY>
UOFQEGAUILMICB-SRRHGZAXSA-N

> <FORMULA>
C41H74O5

> <MOLECULAR_WEIGHT>
647.0233

> <EXACT_MASS>
646.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
84.60234039274971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
13.584740801999997

> <ALOGPS_LOGS>
-7.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
198.65470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007168

> <GENERIC_NAME>
DG(18:0/20:3(5Z,8Z,11Z)/0:0)

> <SYNONYMS>
1-stearoyl-2-meadoyl-sn-glycerol; DAG(18:0/20:3); DAG(18:0/20:3n9); DAG(18:0/20:3w9); DAG(38:3); DG(18:0/20:3); DG(18:0/20:3n9); DG(18:0/20:3w9); DG(38:3); Diacylglycerol; Diacylglycerol(18:0/20:3); Diacylglycerol(18:0/20:3n9); Diacylglycerol(18:0/20:3w9); Diacylglycerol(38:3); Diglyceride

$$$$