N-Acetylgalactosamine 6-sulfate.mol
  Mrv0541 02231218462D          

 19 18  0  0  0  0            999 V2000
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 12  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000841

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO9S/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17)/t5-,6+,7+,8-/m0/s1

> <INCHI_KEY>
NHZWETQZLORZIR-OSMVPFSASA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.164614568002378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-5.664015279473254

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.394722652512176

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0357731565064157

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0977792585821002

> <JCHEM_POLAR_SURFACE_AREA>
170.45999999999995

> <JCHEM_REFRACTIVITY>
58.438700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000841

> <GENERIC_NAME>
N-Acetylgalactosamine 6-sulfate

> <SYNONYMS>
N-acetyl-Chondrosamine 6-(hydrogen sulfate); N-Acetylgalactosamine 6-sulfate; N-Acetylgalactosamine 6-sulfic acid; Nag-6-S

$$$$