Summary

IMPPAT Phytochemical identifier: IMPHY010347

Phytochemical name: Hyaluronicacidsodiumsalt

Synonymous chemical names:
hyaluronic acid

External chemical identifiers:
CID:24728612, ChEMBL:CHEMBL1874250

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2C(O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](NC(=O)C)C(O)O[C@@H]([C@H]2O)CO)C(=O)O)[C@@H](C([C@@H]1O)O[C@H]1O[C@H](C(=O)O)C([C@@H]([C@H]1O)O)O)NC(=O)C

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

InChIKey:
KIUKXJAPPMFGSW-YXBJCWEESA-N

DeepSMILES:
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

Functional groups:
CC(=O)NC, CC(=O)O, CO, COC(C)O, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3CCC(OC4CCOCC4)OC3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC(OC4CCOCC4)OC3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Polysaccharides

NP-Likeness score: 1.107

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Chemical structure download