Mrv0541 02241201442D          

 23 22  0  0  1  0            999 V2000
   22.4212   -6.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7459   -7.3252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0705   -6.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0966   -7.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3952   -7.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2889   -7.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2639   -7.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791   -8.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2940   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0089   -8.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7234   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4382   -8.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1528   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8677   -8.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5822   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2857   -8.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0003   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7151   -8.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4297   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1446   -8.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5740   -8.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5740   -9.1262    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  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 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011532

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-17(15-19)16-20/h17,19-20H,2-16H2,1H3

> <INCHI_KEY>
SJUYTIGRIZBTCI-UHFFFAOYSA-N

> <FORMULA>
C18H36O4

> <MOLECULAR_WEIGHT>
316.476

> <EXACT_MASS>
316.26135964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.10899570156569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl pentadecanoate

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
4.637471214666666

> <ALOGPS_LOGS>
-4.37

> <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>
89.50649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011532

> <GENERIC_NAME>
MG(0:0/15:0/0:0)

$$$$