Mrv0541 02241201452D          

 28 27  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    6.0992   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1006   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8150   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1019   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8164   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9598   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.0854    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  2  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  5  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011573

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,22,24-25H,2-8,11-21H2,1H3/b10-9-/t22-/m0/s1

> <INCHI_KEY>
HPTOSMWVVSKAGZ-DYYZXQNHSA-N

> <FORMULA>
C23H44O4

> <MOLECULAR_WEIGHT>
384.5931

> <EXACT_MASS>
384.323959896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.3129773865075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
6.498392883000001

> <ALOGPS_LOGS>
-5.84

> <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>
113.62809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011573

> <GENERIC_NAME>
MG(20:1(11Z)/0:0/0:0)

$$$$