Mrv1652304202019372D          

 25 24  0  0  1  0            999 V2000
   21.5537   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8786   -6.4867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2035   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2288   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5283   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3518   -7.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4663   -7.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8113   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0943   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3772   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6653   -6.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9483   -6.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   -6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5194   -6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8075   -6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0904   -6.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3786   -6.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616   -6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9497   -6.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2327   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5208   -6.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919   -6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -6.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -6.0064    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  6  0  0  0
  2  7  1  1  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 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
  5  8  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011153

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(CO)CO\C=C/CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h17-18,21-23H,2-16,19-20H2,1H3/b18-17-/t21-/m0/s1

> <INCHI_KEY>
WXWPBUKRBCYIMR-OGLOHFSISA-N

> <FORMULA>
C21H42O3

> <MOLECULAR_WEIGHT>
342.5564

> <EXACT_MASS>
342.31339521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91637584049212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(1Z)-octadec-1-en-1-yloxy]propane-1,2-diol

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.363951850666665

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.56262124689031

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.625683793875076

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968597794359882

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
103.64799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(1Z)-octadec-1-en-1-yloxy]propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011153

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

$$$$