Mrv1652305271900132D          

 16 16  0  0  1  0            999 V2000
   23.7357  -12.2258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.7357   -9.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5922  -10.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5922   -8.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4501   -8.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7357  -11.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7357  -13.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5607  -12.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9107  -12.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0212   -7.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3067   -8.9257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3067   -9.7507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0212   -8.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0212  -10.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7357   -8.9257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0212  -10.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
 11  4  1  6  0  0  0
 15  5  1  6  0  0  0
  6 16  1  0  0  0  0
 13 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022132

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
MTDHILKWIRSIHB-QZABAPFNSA-N

> <FORMULA>
C6H13NO8S

> <MOLECULAR_WEIGHT>
259.234

> <EXACT_MASS>
259.036187087

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.375918668402807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.9939593449410413

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.727468589260997

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8795458232818172

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727115001346

> <JCHEM_POLAR_SURFACE_AREA>
159.54000000000002

> <JCHEM_REFRACTIVITY>
47.57270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucosamine 6-sulfate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022132

> <GENERIC_NAME>
Glucosamine 6-sulfate

$$$$