Mrv0541 02231221032D          

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M  END
> <DATABASE_ID>
BMDB0007073

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H68O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,34,37H,3-16,19-33H2,1-2H3/b18-17-/t34-/m0/s1

> <INCHI_KEY>
GWAPRYUVSHVZHN-PDGPHRJUSA-N

> <FORMULA>
C36H68O5

> <MOLECULAR_WEIGHT>
580.9221

> <EXACT_MASS>
580.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
76.07362626248675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.97

> <JCHEM_LOGP>
12.08574079033333

> <ALOGPS_LOGS>
-7.50

> <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>
173.41649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007073

> <GENERIC_NAME>
DG(15:0/18:1(9Z)/0:0)

> <SYNONYMS>
1-pentadecanoyl-2-oleoyl-sn-glycerol; DAG(15:0/18:1); DAG(15:0/18:1n9); DAG(15:0/18:1w9); DAG(33:1); DG(15:0/18:1); DG(15:0/18:1n9); DG(15:0/18:1w9); DG(33:1); Diacylglycerol; Diacylglycerol(15:0/18:1); Diacylglycerol(15:0/18:1n9); Diacylglycerol(15:0/18:1w9); Diacylglycerol(33:1); Diglyceride

$$$$