Mrv0541 02231221342D          

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M  END
> <DATABASE_ID>
BMDB0007617

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O5/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/h16-17,37,40H,3-15,18-36H2,1-2H3/b17-16-/t37-/m0/s1

> <INCHI_KEY>
JWFGFILKCCPCQY-DPTREUNKSA-N

> <FORMULA>
C39H74O5

> <MOLECULAR_WEIGHT>
623.0019

> <EXACT_MASS>
622.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.2932776191141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
13.41944678533333

> <ALOGPS_LOGS>
-7.59

> <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>
187.2195

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007617

> <GENERIC_NAME>
DG(22:1(13Z)/14:0/0:0)

> <SYNONYMS>
1-erucoyl-2-myristoyl-sn-glycerol; DAG(22:1/14:0); DAG(22:1n9/14:0); DAG(22:1w9/14:0); DAG(36:1); DG(22:1/14:0); DG(22:1n9/14:0); DG(22:1w9/14:0); DG(36:1); Diacylglycerol; Diacylglycerol(22:1/14:0); Diacylglycerol(22:1n9/14:0); Diacylglycerol(22:1w9/14:0); Diacylglycerol(36:1); Diglyceride

$$$$