Mrv0541 02241201442D          

 22 21  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
   11.2794   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4228   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8518   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5663   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2807   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7097   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1386   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8532   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -9.1303    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  2  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  1  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  6  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011531

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h5-6,16,18-19H,2-4,7-15H2,1H3/b6-5-

> <INCHI_KEY>
UETKPVCPWANBPE-WAYWQWQTSA-N

> <FORMULA>
C17H32O4

> <MOLECULAR_WEIGHT>
300.4336

> <EXACT_MASS>
300.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.676350952513815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (9Z)-tetradec-9-enoate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.830980893000001

> <ALOGPS_LOGS>
-3.97

> <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>
86.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (9Z)-tetradec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011531

> <GENERIC_NAME>
MG(0:0/14:1(9Z)/0:0)

$$$$