Mrv0541 08141218042D          

 22 22  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
M  CHG  3  15  -1  16  -1  17  -1
M  END
> <DATABASE_ID>
M2MDB001544

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC(OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3

> <INCHI_KEY>
BOLXAGHGKNGVBE-UHFFFAOYSA-K

> <FORMULA>
C9H14O12P

> <MOLECULAR_WEIGHT>
345.174

> <EXACT_MASS>
345.022287424

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
27.801883029595235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-({3,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)propanoate

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.4131411616666667

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3481191831666854

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2186389178062718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0496705103610067

> <JCHEM_POLAR_SURFACE_AREA>
211.92999999999998

> <JCHEM_REFRACTIVITY>
72.26339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-({3,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)propanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21135

> <GENERIC_NAME>
2(alpha-D-Mannosyl-6-phosphate)-D-glycerate

$$$$