Mrv0541 02241221102D          
 
 12 12  0  0  1  0            999 V2000
   12.3667   -7.9769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3667   -8.8030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0797   -7.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6536   -7.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0797   -9.2110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6536   -9.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7928   -7.9769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9370   -7.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7928   -8.8030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0797  -10.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5058   -7.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5058   -9.2110    0.0000 N   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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
  9 12  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001474

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
MSWZFWKMSRAUBD-QZABAPFNSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.1711

> <EXACT_MASS>
179.079372531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.476595903596227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.974072372694078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726975176724002

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727434444008

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
37.58089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucosamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001474

> <GENERIC_NAME>
beta-D-Glucosamine

$$$$