Mrv0541 02231219102D          

 16 16  0  0  1  0            999 V2000
    0.4888    0.2729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2311   -0.1364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4888    1.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2051   -0.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -0.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -1.5196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    1.1027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6521   -0.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -1.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -2.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    0.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022646

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
PRDZVHCOEWJPOB-QZABAPFNSA-N

> <FORMULA>
C6H13NO8S

> <MOLECULAR_WEIGHT>
259.234

> <EXACT_MASS>
259.036187087

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.077220219830753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-4.897194687171367

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.800402366153595

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3044123093947793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981024351102981

> <JCHEM_POLAR_SURFACE_AREA>
156.54999999999998

> <JCHEM_REFRACTIVITY>
47.865

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022646

> <GENERIC_NAME>
N-Sulfo-D-glucosamine

$$$$