Mrv0541 02231221302D          

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M  END
> <DATABASE_ID>
BMDB0007557

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29,45,48H,3-5,7,9-11,13,15-17,19,21-26,28,30-44H2,1-2H3/b8-6-,14-12-,20-18-,29-27-/t45-/m0/s1

> <INCHI_KEY>
JHXVXYRXVKMHKA-ZUSXPWMGSA-N

> <FORMULA>
C47H84O5

> <MOLECULAR_WEIGHT>
729.1669

> <EXACT_MASS>
728.631875798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
95.39165673186234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl tetracosanoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
15.890231135333336

> <ALOGPS_LOGS>
-7.93

> <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>
227.37730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007557

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/24:0/0:0)

> <SYNONYMS>
1-eicsoate; 1-eicsoatetraenoyl-2-lignoceroyl-sn-glycerol; 1-eicsoic acid; DAG(20:4/24:0); DAG(20:4n3/24:0); DAG(20:4w3/24:0); DAG(44:4); DG(20:4/24:0); DG(20:4n3/24:0); DG(20:4w3/24:0); DG(44:4); Diacylglycerol; Diacylglycerol(20:4/24:0); Diacylglycerol(20:4n3/24:0); Diacylglycerol(20:4w3/24:0); Diacylglycerol(44:4); Diglyceride

$$$$