Mrv1652305231918252D          

 30 31  0  0  1  0            999 V2000
   15.3271   -8.7085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8981   -5.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8981   -7.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271   -5.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271   -6.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271   -7.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8981   -3.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271   -2.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4692   -7.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7560   -3.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7560   -6.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4705   -4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7546   -7.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271   -9.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5021   -8.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1521   -8.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4692   -6.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8981   -6.2334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1836   -6.6459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6125   -6.6459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6125   -4.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6125   -4.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3271   -3.7583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1836   -7.4709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6125   -7.4709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0416   -4.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0416   -4.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7560   -5.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7546   -6.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401   -6.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  2  0  0  0  0
 18  2  1  1  0  0  0
 21  2  1  1  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
 20  5  1  1  0  0  0
 25  6  1  1  0  0  0
 22  7  1  6  0  0  0
 23  8  1  1  0  0  0
 24  9  1  1  0  0  0
 26 10  1  6  0  0  0
 11 28  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 19 17  1  6  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022127

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)/t3-,4+,5+,6-,7-,8-,9+,11-,12-,13-/m1/s1

> <INCHI_KEY>
KXKPYJOVDUMHGS-OSRGNVMNSA-N

> <FORMULA>
C13H21NO15S

> <MOLECULAR_WEIGHT>
463.369

> <EXACT_MASS>
463.063189697

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82750452822263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-6.163018928568282

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9693252501852534

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9442281191843724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319808175419675

> <JCHEM_POLAR_SURFACE_AREA>
258.84

> <JCHEM_REFRACTIVITY>
84.36460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022127

> <GENERIC_NAME>
Chondroitin sulfate

$$$$