Mrv1652305231918562D          

 26 27  0  0  1  0            999 V2000
    7.2419   -9.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5517   -5.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113   -9.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -8.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8401   -5.3889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5459   -6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0997   -9.0963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6766   -8.2614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1228   -5.7964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1055   -8.2714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3939   -7.8539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2575   -7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708   -9.0863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1170   -6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -7.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5286   -9.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5361   -7.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8459   -4.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4112   -5.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8229   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9748   -6.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2517   -7.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9535   -9.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3824   -9.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   -7.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997   -7.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  3  1  1  0  0  0
  3 16  1  0  0  0  0
  4 17  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  6  0  0  0
  6 25  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  6  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 11 26  1  1  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 24  1  0  0  0  0
 13 23  1  1  0  0  0
 14 26  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022150

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OC1OC(=C[C@@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7-,8+,9-,10+,11-,13-,14?/m1/s1

> <INCHI_KEY>
DLGJWSVWTWEWBJ-HGGSSLSASA-N

> <FORMULA>
C14H21NO11

> <MOLECULAR_WEIGHT>
379.3166

> <EXACT_MASS>
379.111460519

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48231218622346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-2-{[(2R,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-3.9322067576666666

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.50871934792074

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1697574854228674

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5730828756651873

> <JCHEM_POLAR_SURFACE_AREA>
195.23999999999995

> <JCHEM_REFRACTIVITY>
79.66640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R)-6-{[(2R,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022150

> <GENERIC_NAME>
Chondroitin

$$$$