NP-MRD: Showing NP-Card for Hyaluronan (NP0334777)

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Record Information

Version

2.0

Created at

2024-09-10 19:55:10 UTC

Updated at

2024-09-10 19:55:10 UTC

NP-MRD ID

NP0334777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hyaluronan

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303291800042D          

 53 56  0  0  1  0            999 V2000
   17.5301   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157   -6.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6722   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3880   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6736   -5.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5316   -5.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6722   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9577   -6.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5301   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9591   -7.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3880   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431   -4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2460   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157   -8.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6736   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5316   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2447   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5301   -4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288   -8.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9577   -8.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5316   -9.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1012   -4.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8171   -7.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3867   -5.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1012   -5.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8157   -5.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3867   -6.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2447   -5.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1012   -7.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2447   -6.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9591   -7.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1026   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6736   -6.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9591   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8171   -7.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1026   -5.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9577   -5.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8171   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2431   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5316   -6.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1012   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288   -5.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5288   -6.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2431   -7.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9591   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8171   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157   -4.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5316   -8.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157   -3.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2460   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  6  0  0  0
 30  1  1  6  0  0  0
  2 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 26  1  0  0  0  0
 39  3  1  6  0  0  0
  4 34  1  0  0  0  0
 35  4  1  1  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 40  1  0  0  0  0
  6 42  1  0  0  0  0
 29  7  1  1  0  0  0
  8 39  1  0  0  0  0
  8 46  1  0  0  0  0
 32  9  1  1  0  0  0
 33 10  1  6  0  0  0
 38 11  1  6  0  0  0
 41 12  1  1  0  0  0
 42 13  1  1  0  0  0
 14 43  1  0  0  0  0
 44 15  1  6  0  0  0
 45 16  1  1  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 47  2  0  0  0  0
 20 49  2  0  0  0  0
 21 50  1  0  0  0  0
 22 50  2  0  0  0  0
 23 51  2  0  0  0  0
 27 24  1  1  0  0  0
 24 49  1  0  0  0  0
 37 25  1  6  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 36  1  0  0  0  0
 31 43  1  6  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 47  1  1  0  0  0
 37 42  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 48  1  1  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 50  1  6  0  0  0
 49 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END


  Mrv1652303291800042D          

 53 56  0  0  1  0            999 V2000
   17.5301   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157   -6.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6722   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3880   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6736   -5.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5316   -5.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6722   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9577   -6.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5301   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9591   -7.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3880   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431   -4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2460   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157   -8.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6736   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5316   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2447   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5301   -4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288   -8.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9577   -8.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5316   -9.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1012   -4.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8171   -7.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3867   -5.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1012   -5.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8157   -5.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3867   -6.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2447   -5.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1012   -7.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2447   -6.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9591   -7.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1026   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6736   -6.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9591   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8171   -7.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1026   -5.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9577   -5.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8171   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2431   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5316   -6.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1012   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288   -5.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5288   -6.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2431   -7.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9591   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8171   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157   -4.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5316   -8.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157   -3.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2460   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  6  0  0  0
 30  1  1  6  0  0  0
  2 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 26  1  0  0  0  0
 39  3  1  6  0  0  0
  4 34  1  0  0  0  0
 35  4  1  1  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 40  1  0  0  0  0
  6 42  1  0  0  0  0
 29  7  1  1  0  0  0
  8 39  1  0  0  0  0
  8 46  1  0  0  0  0
 32  9  1  1  0  0  0
 33 10  1  6  0  0  0
 38 11  1  6  0  0  0
 41 12  1  1  0  0  0
 42 13  1  1  0  0  0
 14 43  1  0  0  0  0
 44 15  1  6  0  0  0
 45 16  1  1  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 47  2  0  0  0  0
 20 49  2  0  0  0  0
 21 50  1  0  0  0  0
 22 50  2  0  0  0  0
 23 51  2  0  0  0  0
 27 24  1  1  0  0  0
 24 49  1  0  0  0  0
 37 25  1  6  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 36  1  0  0  0  0
 31 43  1  6  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 47  1  1  0  0  0
 37 42  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 48  1  1  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 50  1  6  0  0  0
 49 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)C1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=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-MNSSHETKSA-N

> <FORMULA>
C28H44N2O23

> <MOLECULAR_WEIGHT>
776.6486

> <EXACT_MASS>
776.233485724

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.14244566716306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-8.180567466333333

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4811016614643866

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8739305226331164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.948726333775018

> <JCHEM_POLAR_SURFACE_AREA>
399.7099999999999

> <JCHEM_REFRACTIVITY>
155.10069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-MAR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-MAR-18         0                                  
HETATM    1  O   UNK     0      32.723 -10.267   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.389 -12.577   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.388 -10.267   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      38.058 -13.347   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.724 -11.036   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      42.059 -11.036   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      27.388 -13.347   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.054 -12.577   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      32.723 -13.347   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      35.390 -14.887   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      38.058 -10.267   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.720  -8.727   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      43.393 -13.347   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      31.389 -15.657   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      22.053 -10.267   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.053 -13.347   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      36.724  -7.957   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      42.059  -7.957   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.057  -7.957   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      32.723  -8.727   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.387 -15.657   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      26.054 -15.657   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      42.059 -17.197   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      30.056  -8.727   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      40.725 -14.887   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      28.722 -11.036   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.056 -10.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.389 -11.036   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.722 -12.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.057 -11.036   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.056 -13.347   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.057 -12.577   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.390 -13.347   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.392 -12.577   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.724 -12.577   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.390 -10.267   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.725 -13.347   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      39.392 -11.036   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.054 -11.036   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.725 -10.267   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.720 -10.267   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.059 -12.577   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.056 -14.887   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.387 -11.036   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.387 -12.577   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.720 -13.347   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.390  -8.727   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.725  -8.727   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.389  -7.957   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.720 -14.887   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.059 -15.657   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.389  -6.417   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      43.393 -14.887   0.000  0.00  0.00           C+0
CONECT    1   28   30                                                       
CONECT    2   28   31                                                       
CONECT    3   26   39                                                       
CONECT    4   34   35                                                       
CONECT    5   35   36                                                       
CONECT    6   40   42                                                       
CONECT    7   29                                                            
CONECT    8   39   46                                                       
CONECT    9   32                                                            
CONECT   10   33                                                            
CONECT   11   38                                                            
CONECT   12   41                                                            
CONECT   13   42                                                            
CONECT   14   43                                                            
CONECT   15   44                                                            
CONECT   16   45                                                            
CONECT   17   47                                                            
CONECT   18   48                                                            
CONECT   19   47                                                            
CONECT   20   49                                                            
CONECT   21   50                                                            
CONECT   22   50                                                            
CONECT   23   51                                                            
CONECT   24   27   49                                                       
CONECT   25   37   51                                                       
CONECT   26    3   27   29                                                  
CONECT   27   24   26   28                                                  
CONECT   28    1    2   27                                                  
CONECT   29    7   26   31                                                  
CONECT   30    1   32   36                                                  
CONECT   31    2   29   43                                                  
CONECT   32    9   30   33                                                  
CONECT   33   10   32   35                                                  
CONECT   34    4   37   38                                                  
CONECT   35    4    5   33                                                  
CONECT   36    5   30   47                                                  
CONECT   37   25   34   42                                                  
CONECT   38   11   34   40                                                  
CONECT   39    3    8   41                                                  
CONECT   40    6   38   48                                                  
CONECT   41   12   39   44                                                  
CONECT   42    6   13   37                                                  
CONECT   43   14   31                                                       
CONECT   44   15   41   45                                                  
CONECT   45   16   44   46                                                  
CONECT   46    8   45   50                                                  
CONECT   47   17   19   36                                                  
CONECT   48   18   40                                                       
CONECT   49   20   24   52                                                  
CONECT   50   21   22   46                                                  
CONECT   51   23   25   53                                                  
CONECT   52   49                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
Hyaluronate	Generator
Hyaluronic acid	HMDB
Hylartil	HMDB
Hyruan plus	HMDB
Luronit	HMDB
Macronan	HMDB
Mucoitin	HMDB
Nutra-haf	HMDB
Q 5AQ	HMDB
Sepracoat	HMDB
Sepragel sinus	HMDB
Sofast	HMDB
Synvisc	HMDB
Acid, hyaluronic	MeSH
Akorn, inc. brand OF sodium hyaluronate	MeSH
Anika therapeutics brand OF sodium hyaluronidate	MeSH
Hyaluronate, sodium	MeSH
amo Vitrax	MeSH
Bausch and lomb brand OF sodium hyaluronate	MeSH
Biolon	MeSH
Etamucine	MeSH
Healon	MeSH
Amvisc	MeSH
Hyvisc	MeSH
Advanced medical optics brand OF sodium hyaluronidate	MeSH
Advanced medical optics, inc. brand OF sodium hyaluronate	MeSH
Hyaluronate sodium	MeSH
Sodium hyaluronate	MeSH
Vitrax, amo	MeSH
Hyaluronan	HMDB

Chemical Formula

C₂₈H₄₄N₂O₂₃

Average Mass

776.6486 Da

Monoisotopic Mass

776.23349 Da

IUPAC Name

(2S,3S,4R,5R,6R)-3-{[(2S,3R,5S,6R)-4-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)C1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=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-MNSSHETKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Oligosaccharide
Acylaminosugar
Fatty acyl glycoside
N-acyl-alpha-hexosamine
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Pyran
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Primary alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-8.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	399.71 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	155.1 m³·mol⁻¹	ChemAxon
Polarizability	71.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB08818

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027518

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hyaluronic acid

METLIN ID

Not Available

PubChem Compound

24759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hyaluronan (NP0334777)

MOL for NP0334777 (Hyaluronan)

3D MOL for NP0334777 (Hyaluronan)

3D SDF for NP0334777 (Hyaluronan)

3D-SDF for NP0334777 (Hyaluronan)

PDB for NP0334777 (Hyaluronan)

3D PDB for NP0334777 (Hyaluronan)

SMILES for NP0334777 (Hyaluronan)

INCHI for NP0334777 (Hyaluronan)

Structure for NP0334777 (Hyaluronan)

3D Structure for NP0334777 (Hyaluronan)