Mrv0541 02241201202D          

 42 41  0  0  1  0            999 V2000
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   14.4133   -4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  1  0  0  0
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0011146

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36,38H,3-35H2,1-2H3/t36-/m0/s1

> <INCHI_KEY>
ALBMTLREXAADKV-BHVANESWSA-N

> <FORMULA>
C37H74O4

> <MOLECULAR_WEIGHT>
582.9811

> <EXACT_MASS>
582.558710856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
79.55122931538314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl octadecanoate

> <ALOGPS_LOGP>
10.43

> <JCHEM_LOGP>
13.273026707999998

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.578910040230948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9829847484029823

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
177.14629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011146

> <GENERIC_NAME>
DG(16:0e/18:0/0:0)

$$$$