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

Systemtic Name: 2-[2-acetamido-4,5,6-tris(oxidanyl)-1-oxidanylidene-hexan-3-yl]oxy-4-oxidanyl-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium Openeye Name: 2-[1-(1-acetamido-2-oxo-ethyl)-2,3,4-trihydroxy-butoxy]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium CAS Name: 2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium IUPAC Name: 2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium Traditional Name: 2-[1-(1-acetamido-2-keto-ethyl)-2,3,4-trihydroxy-butoxy]-4-hydroxy-3-sulfoxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium Formula: C14H21NNaO14S MolecularWeight: 482.36961

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C=O)C(C(C(CO)O)O)OC1C(C(C=C(O1)C(=O)O)O)OS(=O)(=O)O.[Na]

Isomeric SMILES

CC(=O)NC(C=O)C(C(C(CO)O)O)OC1C(C(C=C(O1)C(=O)O)O)OS(=O)(=O)O.[Na]

InChI

InChI=1S/C14H21NO14S.Na/c1-5(18)15-6(3-16)11(10(21)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);