Mrv1652305221920562D          

 39 40  0  0  1  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  4  0  0  0
  6  4  1  1  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  2  0  0  0  0
  7 17  1  6  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  1  0  0  0
 10 22  1  6  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
 12 25  1  6  0  0  0
 26  3  1  0  0  0  0
 15 26  1  1  0  0  0
 27  6  1  0  0  0  0
 27 15  1  0  0  0  0
 11 28  1  6  0  0  0
 28 16  1  0  0  0  0
 29 13  1  0  0  0  0
 29 16  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
 10 34  1  1  0  0  0
 11 35  1  6  0  0  0
 12 36  1  1  0  0  0
 13 37  1  6  0  0  0
 15 38  1  6  0  0  0
 39 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022824

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC)[C@]([H])(N=C(C)O)[C@@]([H])(OC2([H])O[C@]([H])(C(O)=O)[C@@]([H])(OC)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO12/c1-5(19)17-7-11(8(20)6(4-18)27-15(7)26-3)28-16-10(22)9(21)12(25-2)13(29-16)14(23)24/h6-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24)/t6-,7-,8-,9-,10-,11-,12+,13+,15-,16?/m1/s1

> <INCHI_KEY>
OEANUJAFZLQYOD-DDKBAWAXSA-N

> <FORMULA>
C16H27NO12

> <MOLECULAR_WEIGHT>
425.3851

> <EXACT_MASS>
425.153325333

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08382496460602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-6-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.384882512

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.917002357993175

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.194095064869913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5732673137699669

> <JCHEM_POLAR_SURFACE_AREA>
193.47

> <JCHEM_REFRACTIVITY>
88.80779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-6-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022824

> <GENERIC_NAME>
Hyaluronic acid

$$$$