2-[5-acetamido-1,2,4-tris(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-4-oxidanyl-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Systemtic Name: 2-[5-acetamido-1,2,4-tris(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-4-oxidanyl-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid Openeye Name: 2-[3-acetamido-1-(1,2-dihydroxyethyl)-2-hydroxy-4-oxo-butoxy]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid CAS Name: 2-(5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid IUPAC Name: 2-(5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid Traditional Name: 2-[3-acetamido-1-(1,2-dihydroxyethyl)-2-hydroxy-4-keto-butoxy]-4-hydroxy-3-sulfoxy-3,4-dihydro-2H-pyran-6-carboxylic acid Formula: C14H21NO14S MolecularWeight: 459.37984

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C=O)C(C(C(CO)O)OC1C(C(C=C(O1)C(=O)O)O)OS(=O)(=O)O)O

Isomeric SMILES

CC(=O)NC(C=O)C(C(C(CO)O)OC1C(C(C=C(O1)C(=O)O)O)OS(=O)(=O)O)O

InChI

InChI=1S/C14H21NO14S/c1-5(18)15-6(3-16)10(21)11(8(20)4-17)28-14-12(29-30(24,25)26)7(19)2-9(27-14)13(22)23/h2-3,6-8,10-12,14,17,19-21H,4H2,1H3,(H,15,18)(H,22,23)(H,24,25,26)