Mrv0541 02231221202D          

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M  END
> <DATABASE_ID>
BMDB0007387

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,36,39H,3-16,19-35H2,1-2H3/b18-17-/t36-/m0/s1

> <INCHI_KEY>
XATDLPYTBUUMGA-ORMHLZIJSA-N

> <FORMULA>
C38H72O5

> <MOLECULAR_WEIGHT>
608.9753

> <EXACT_MASS>
608.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
80.36152252314496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.23

> <JCHEM_LOGP>
12.974878120333331

> <ALOGPS_LOGS>
-7.57

> <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>
182.6185

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007387

> <GENERIC_NAME>
DG(20:1(11Z)/15:0/0:0)

> <SYNONYMS>
1-eicosenoyl-2-pentadecanoyl-sn-glycerol; DAG(20:1/15:0); DAG(20:1n9/15:0); DAG(20:1w9/15:0); DAG(35:1); DG(20:1/15:0); DG(20:1n9/15:0); DG(20:1w9/15:0); DG(35:1); Diacylglycerol; Diacylglycerol(20:1/15:0); Diacylglycerol(20:1n9/15:0); Diacylglycerol(20:1w9/15:0); Diacylglycerol(35:1); Diglyceride

$$$$