Mrv0541 02231221462D          

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M  END
> <DATABASE_ID>
BMDB0007823

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h17-18,41,44H,3-16,19-40H2,1-2H3/b18-17-/t41-/m0/s1

> <INCHI_KEY>
QJQVQHKEWODGQM-FKQJZCQMSA-N

> <FORMULA>
C43H82O5

> <MOLECULAR_WEIGHT>
679.1082

> <EXACT_MASS>
678.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
90.8072892286677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (15Z)-tetracos-15-enoate

> <ALOGPS_LOGP>
10.66

> <JCHEM_LOGP>
15.19772144533333

> <ALOGPS_LOGS>
-7.66

> <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>
205.62350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007823

> <GENERIC_NAME>
DG(24:1(15Z)/16:0/0:0)

$$$$