Mrv0541 02241201202D          

 25 24  0  0  1  0            999 V2000
   20.2709   -6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5958   -7.0712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9207   -6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9461   -7.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2456   -7.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0690   -7.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1836   -7.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1009   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5298   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2443   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6732   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3877   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1022   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8166   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5311   -6.6587    0.0000 C   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  0  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
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 25 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011143

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(CO)COCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1

> <INCHI_KEY>
OGBUMNBNEWYMNJ-NRFANRHFSA-N

> <FORMULA>
C21H44O3

> <MOLECULAR_WEIGHT>
344.5723

> <EXACT_MASS>
344.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94805520964946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(octadecyloxy)propane-1,2-diol

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
6.3519728056666676

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.565284452956789

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.641531719241463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968192564799466

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
103.55489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-O-octadecyl-sn-glycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011143

> <GENERIC_NAME>
MG(18:0e/0:0/0:0)

$$$$