
  Mrv0541 08141218042D          

 28 27  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3171    3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.4921    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 P   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
M2MDB001555

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)25-13-17(21)15-27-28(23,24)26-14-16(20)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1

> <INCHI_KEY>
IACXMECMZISNLR-UHFFFAOYSA-M

> <FORMULA>
C18H36O9P

> <MOLECULAR_WEIGHT>
427.4468

> <EXACT_MASS>
427.209694262

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.730510904610114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl dodecanoate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.237722957000001

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.347338041770165

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8910572097593832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483553

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
102.19179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
