HMDB00843.mol
  Mrv0541 02231218462D          

 23 23  0  0  0  0            999 V2000
    1.1783   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2031   -1.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4468   -1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.3684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0715    0.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7535    0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -0.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -2.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -1.1041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -0.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.7530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    1.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    2.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    2.4597    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  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
  6 17  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 22  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000843

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8?/m1/s1

> <INCHI_KEY>
KWDXXNWKTRGMDM-IYWGXSQHSA-N

> <FORMULA>
C8H15NO12S2

> <MOLECULAR_WEIGHT>
381.334

> <EXACT_MASS>
381.003566329

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.530884182076324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-7.072571688140674

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8556964810011216

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4891012139959185

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7441856594347608

> <JCHEM_POLAR_SURFACE_AREA>
205.98999999999995

> <JCHEM_REFRACTIVITY>
67.0083

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000843

> <GENERIC_NAME>
N-Acetylgalactosamine 4,6-disulfate

> <SYNONYMS>
2-(acetylamino)-2-deoxy-D-Galactose 4,6-bis; 2-Acetamido-2-deoxy-D-galactose 4,6-bissulfate; N-acetyl-Chondrosamine 4,6-disulfate; N-Acetylgalactosamine 4,6-bisulfate; N-Acetylgalactosamine 4,6-disulfate; N-Acetylgalactosamine 4,6-disulfic acid; Nagabs

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