(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
PubChem CID: 24728612
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| Compound Synonyms | NCGC00167966-01, Sodium Hyaluronate,, DSSTox_CID_26750, DSSTox_RID_81875, DSSTox_GSID_46750, CHEMBL1874250, DTXSID20858848, KIUKXJAPPMFGSW-YXBJCWEESA-N, Tox21_112595, AKOS015960603, AC-11740, AC-31947, PD086811, CAS-9004-61-9, (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, (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 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 400.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4)C3)CC2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@@H][C@@H]NC=O)C)))CO)O[C@@H][C@H]6O))CO))))))))))C=O)O)))))[C@@H]C[C@@H]6O))O[C@H]O[C@H]C=O)O))C[C@@H][C@H]6O))O))O)))))))NC=O)C |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC(OC4CCOCC4)OC3)C2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| 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 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H44N2O23 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3CCC(OC4CCOCC4)OC3)C2)OC1 |
| Inchi Key | KIUKXJAPPMFGSW-YXBJCWEESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | hyaluronic acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)NC, CC(=O)O, CO, COC(C)O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (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 |
| Exact Mass | 776.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 776.233 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 776.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| 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 |
| 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 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481