Mrv0541 02231221372D          

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   13.6120   -6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3265   -5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007666

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,45,48H,3-10,12,14-16,18,20-44H2,1-2H3/b13-11-,19-17-/t45-/m0/s1

> <INCHI_KEY>
SYRTYSWKAWYGTF-SGKUFLSRSA-N

> <FORMULA>
C47H88O5

> <MOLECULAR_WEIGHT>
733.1986

> <EXACT_MASS>
732.663175926

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
98.04267176938774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(docosanoyloxy)-3-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
16.614074448666667

> <ALOGPS_LOGS>
-7.89

> <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>
225.1441

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007666

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

> <SYNONYMS>
1-docosadienoyl-2-behenoyl-sn-glycerol; DAG(22:2/22:0); DAG(22:2n6/22:0); DAG(22:2w6/22:0); DAG(44:2); DG(22:2/22:0); DG(22:2n6/22:0); DG(22:2w6/22:0); DG(44:2); Diacylglycerol; Diacylglycerol(22:2/22:0); Diacylglycerol(22:2n6/22:0); Diacylglycerol(22:2w6/22:0); Diacylglycerol(44:2); Diglyceride

$$$$