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
   21.6164   -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
   20.1874   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4729   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7584   -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
   17.3295   -6.3336    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
   15.9006   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1861   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0426   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6137   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847   -6.3336    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
    8.7557   -5.9211    0.0000 C   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
   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
  9  8  1  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  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
  8 28  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011545

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC

> <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/h3-4,6-7,9-10,22,24-25H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-

> <INCHI_KEY>
SLRKCKOWXHZSDR-PDBXOOCHSA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.5613

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.80915060919373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (11Z,14Z,17Z)-icosa-11,14,17-trienoate

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.774549569666667

> <ALOGPS_LOGS>
-5.68

> <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>
115.8613

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (11Z,14Z,17Z)-icosa-11,14,17-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011545

> <GENERIC_NAME>
MG(0:0/20:3(11Z,14Z,17Z)/0:0)

$$$$