Mrv0541 02241201442D          

 28 27  0  0  1  0            999 V2000
   23.4628   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7878   -5.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1126   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1380   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4375   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308   -5.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3055   -5.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6137   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0427   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7572   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1861   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6150   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3295   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0440   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7585   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4730   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1874   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9019   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6164   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6164   -7.1586    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  2  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  2  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  6  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011547

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3/b7-6-,10-9-,13-12-

> <INCHI_KEY>
FHCHFKIVIFQBSC-QNEBEIHSSA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.5613

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.731821265171675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.774549569666667

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
115.86129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011547

> <GENERIC_NAME>
MG(0:0/20:3(8Z,11Z,14Z)/0:0)

$$$$