Mrv1652303291800012D          

 29 30  0  0  0  0            999 V2000
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8578   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    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
   -3.5723   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  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  6  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  6  0  0  0
 10 22  1  1  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
 11 25  1  6  0  0  0
 26  3  1  0  0  0  0
 16 26  1  1  0  0  0
 27  6  1  0  0  0  0
 27 15  1  0  0  0  0
 12 28  1  1  0  0  0
 15 28  1  1  0  0  0
 29 13  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010366

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO12/c1-5(19)17-7-11(25-2)8(20)6(4-18)27-15(7)28-12-9(21)10(22)16(26-3)29-13(12)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+/m0/s1

> <INCHI_KEY>
OHCSCOHNKUCRPF-QWWNONHYSA-N

> <FORMULA>
C16H27NO12

> <MOLECULAR_WEIGHT>
425.387

> <EXACT_MASS>
425.153325313

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.98693161638968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-2.565278385

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.585097114261717

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4406334619763754

> <JCHEM_PKA_STRONGEST_BASIC>
1.3194827306725057

> <JCHEM_POLAR_SURFACE_AREA>
196.95999999999995

> <JCHEM_REFRACTIVITY>
89.32950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010366

> <GENERIC_NAME>
Hyaluronan

$$$$