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    Hyaluronic Acid

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    2D Structure
    Also known as: Ncgc00167966-01, Dsstox_cid_26750, Dsstox_rid_81875, Dsstox_gsid_46750, Chembl1874250, Dtxsid20858848
    Molecular Formula
    C28H44N2O23
    Molecular Weight
    776.6  g/mol
    InChI Key
    KIUKXJAPPMFGSW-YXBJCWEESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,4S,5R,6S)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(3S,4R,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    2.1.2 InChI
    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
    2.1.3 InChI Key
    KIUKXJAPPMFGSW-YXBJCWEESA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C)O)O
    2.1.5 Isomeric SMILES
    CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](C(O2)C(=O)O)O[C@H]3[C@@H](C([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H](C([C@H](O4)C(=O)O)O)O)O)NC(=O)C)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ncgc00167966-01

    2. Dsstox_cid_26750

    3. Dsstox_rid_81875

    4. Dsstox_gsid_46750

    5. Chembl1874250

    6. Dtxsid20858848

    7. Tox21_112595

    8. Akos015960603

    9. Ac-11740

    10. Ac-31947

    11. Cas-9004-61-9

    12. (4xi)-alpha-d-xylo-hexopyranuronosyl-(1->3)-(3xi)-2-(acetylamino)-2-deoxy-beta-d-ribo-hexopyranosyl-(1->4)-(5xi)-beta-d-xylo-hexopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-d-glucopyranose

    2.2.2 Other Synonyms

    1. Hyaluronan

    2.3 Create Date
    2008-02-29
    3 Chemical and Physical Properties
    Molecular Weight 776.6 g/mol
    Molecular Formula C28H44N2O23
    XLogP3-7.4
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count12
    Exact Mass776.23348565 g/mol
    Monoisotopic Mass776.23348565 g/mol
    Topological Polar Surface Area400 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1300
    Isotope Atom Count0
    Defined Atom Stereocenter Count16
    Undefined Atom Stereocenter Count4
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1