Mrv1572004251602312D          

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M  END
> <DATABASE_ID>
CHEM021071

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]2([H])OC([H])(C(O)=O)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]4([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14?,15-,16-,17-,18-,19?,20+,21+,22?,25?,26+,27+,28-/m1/s1

> <INCHI_KEY>
KIUKXJAPPMFGSW-YXBJCWEESA-N

> <FORMULA>
C28H44N2O23

> <MOLECULAR_WEIGHT>
776.651

> <EXACT_MASS>
776.233485685

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.68262801470269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6S)-6-{[(2S,3R,5S,6R)-2-{[(3S,4R,5R,6R)-2-carboxy-6-{[(3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-6.541359212333334

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.423586850737006

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8190846909710277

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9487434433811126

> <JCHEM_POLAR_SURFACE_AREA>
406.69000000000017

> <JCHEM_REFRACTIVITY>
156.14410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6S)-6-{[(2S,3R,5S,6R)-2-{[(3S,4R,5R,6R)-2-carboxy-6-{[(3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hyaluronic acid

> <CAS>
9004-61-9

$$$$