Mrv0541 02231221372D          

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M  END
> <DATABASE_ID>
BMDB0007673

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47,50H,3-11,13,15-17,19,21-46H2,1-2H3/b14-12-,20-18-/t47-/m0/s1

> <INCHI_KEY>
VETMDRWCBLHRIH-XVFQAYOKSA-N

> <FORMULA>
C49H92O5

> <MOLECULAR_WEIGHT>
761.2518

> <EXACT_MASS>
760.694476054

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
102.35096612823402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-hydroxypropan-2-yl tetracosanoate

> <ALOGPS_LOGP>
10.94

> <JCHEM_LOGP>
17.503211778666664

> <ALOGPS_LOGS>
-7.91

> <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>
234.3461

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007673

> <GENERIC_NAME>
DG(22:2(13Z,16Z)/24:0/0:0)

> <SYNONYMS>
1-docosadienoyl-2-lignoceroyl-sn-glycerol; DAG(22:2/24:0); DAG(22:2n6/24:0); DAG(22:2w6/24:0); DAG(46:2); DG(22:2/24:0); DG(22:2n6/24:0); DG(22:2w6/24:0); DG(46:2); Diacylglycerol; Diacylglycerol(22:2/24:0); Diacylglycerol(22:2n6/24:0); Diacylglycerol(22:2w6/24:0); Diacylglycerol(46:2); Diglyceride

$$$$