Mrv0541 02231221052D          

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M  END
> <DATABASE_ID>
BMDB0007101

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35,38H,3-12,14,16-34H2,1-2H3/b15-13-/t35-/m0/s1

> <INCHI_KEY>
IIEPDWHEGOSXLD-NMYQGLQJSA-N

> <FORMULA>
C37H70O5

> <MOLECULAR_WEIGHT>
594.9487

> <EXACT_MASS>
594.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.06256583339236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
10.10

> <JCHEM_LOGP>
12.530309455333331

> <ALOGPS_LOGS>
-7.54

> <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>
178.01749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007101

> <GENERIC_NAME>
DG(16:0/18:1(11Z)/0:0)

> <SYNONYMS>
1-palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride

$$$$