Mrv1533005041515592D          

 24 24  0  0  0  0            999 V2000
    1.0717    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.5634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.3240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.7365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1986   -1.6095    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3736   -3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861    0.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.0384    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  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
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  3  11  -1  12  -1  23  -1
M  END
> <DATABASE_ID>
M2MDB006352

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
NMEMTQKUEVNSPV-YVNCZSHWSA-K

> <FORMULA>
C11H17NO11P

> <MOLECULAR_WEIGHT>
370.228

> <EXACT_MASS>
370.055568109

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.508150222961223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-[(phosphonatooxy)methyl]oxan-4-yl]oxy}propanoate

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.6542663886666666

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5412678613086905

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2211466675153453

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5737313540209539

> <JCHEM_POLAR_SURFACE_AREA>
200.57

> <JCHEM_REFRACTIVITY>
81.82100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-[(phosphonatooxy)methyl]oxan-4-yl]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24235

> <GENERIC_NAME>
MurNAc-6-P

$$$$