Mrv0541 02231221342D          

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M  END
> <DATABASE_ID>
BMDB0007624

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h17-19,23,41,44H,3-16,20-22,24-40H2,1-2H3/b19-17-,23-18-/t41-/m0/s1

> <INCHI_KEY>
ZSDJPWLPUODTSR-YHSFMADTSA-N

> <FORMULA>
C43H80O5

> <MOLECULAR_WEIGHT>
677.0923

> <EXACT_MASS>
676.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
89.46101950591074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
14.835799788666666

> <ALOGPS_LOGS>
-7.82

> <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>
206.7401

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-erucoyl-2-oleoyl-sn-glycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007624

> <GENERIC_NAME>
DG(22:1(13Z)/18:1(9Z)/0:0)

> <SYNONYMS>
1-erucoyl-2-oleoyl-sn-glycerol; DAG(22:1/18:1); DAG(22:1n9/18:1n9); DAG(22:1w9/18:1w9); DAG(40:2); DG(22:1/18:1); DG(22:1n9/18:1n9); DG(22:1w9/18:1w9); DG(40:2); Diacylglycerol; Diacylglycerol(22:1/18:1); Diacylglycerol(22:1n9/18:1n9); Diacylglycerol(22:1w9/18:1w9); Diacylglycerol(40:2); Diglyceride

$$$$