Mrv0541 02241201452D          

 23 22  0  0  1  0            999 V2000
   22.4221   -6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7467   -7.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0713   -6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0974   -7.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -7.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2897   -7.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2647   -7.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6857   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1156   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8301   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5450   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6891   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3926   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1071   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8221   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5367   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2516   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6811   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6811   -6.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011563

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3/t17-/m0/s1

> <INCHI_KEY>
QSKPZDMBULYMDQ-KRWDZBQOSA-N

> <FORMULA>
C18H36O4

> <MOLECULAR_WEIGHT>
316.476

> <EXACT_MASS>
316.26135964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.332705133726364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
4.637471214666666

> <ALOGPS_LOGS>
-4.40

> <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>
89.50649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011563

> <GENERIC_NAME>
MG(15:0/0:0/0:0)

$$$$