Mrv0541 02241201462D          

 32 31  0  0  1  0            999 V2000
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   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9558   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5282   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
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 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011588

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h26,28-29H,2-25H2,1H3/t26-/m0/s1

> <INCHI_KEY>
KIWLCEXSSGNBJU-SANMLTNESA-N

> <FORMULA>
C27H54O4

> <MOLECULAR_WEIGHT>
442.7153

> <EXACT_MASS>
442.402210216

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
59.49858791592565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl tetracosanoate

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
8.638589199666667

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
130.91549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl tetracosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011588

> <GENERIC_NAME>
MG(24:0/0:0/0:0)

$$$$