Mrv0541 02231221352D          

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M  END
> <DATABASE_ID>
BMDB0007638

> <DATABASE_NAME>
bmdb

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

> <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/h17-20,45,48H,3-16,21-44H2,1-2H3/b19-17-,20-18-/t45-/m0/s1

> <INCHI_KEY>
FZERQYTVWAKJPN-DZSRQPACSA-N

> <FORMULA>
C47H88O5

> <MOLECULAR_WEIGHT>
733.1986

> <EXACT_MASS>
732.663175926

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
97.83809535703895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(13Z)-docos-13-enoyloxy]-3-hydroxypropan-2-yl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
16.614074448666667

> <ALOGPS_LOGS>
-7.90

> <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>
9.28e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dierucoyl-rac-glycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007638

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

> <SYNONYMS>
1,2-dierucoyl-rac-glycerol; DAG(22:1/22:1); DAG(22:1n9/22:1n9); DAG(22:1w9/22:1w9); DAG(44:2); DG(22:1/22:1); DG(22:1n9/22:1n9); DG(22:1w9/22:1w9); DG(44:2); Diacylglycerol; Diacylglycerol(22:1/22:1); Diacylglycerol(22:1n9/22:1n9); Diacylglycerol(22:1w9/22:1w9); Diacylglycerol(44:2); Diglyceride

$$$$