calcium; 4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanoate; 2,3,4,5,6-pentakis(oxidanyl)hexanoate; hydrate

Systemtic Name: calcium; 4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanoate; 2,3,4,5,6-pentakis(oxidanyl)hexanoate; hydrate Openeye Name: calcium; 2,3,4,5,6-pentahydroxyhexanoate; 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoate; hydrate CAS Name: calcium; 2,3,4,5,6-pentahydroxyhexanoate; 2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]hexanoate; hydrate IUPAC Name: calcium; 2,3,4,5,6-pentahydroxyhexanoate; 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate; hydrate Traditional Name: calcium; 2,3,4,5,6-pentahydroxyhexanoate; 2,3,5,6-tetrahydroxy-4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-hexanoate; hydrate Formula: C18H34CaO20 MolecularWeight: 610.52856

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Descriptors Computed from Structure

Canonical SMILES:

C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.[Ca+2]

Isomeric SMILES

C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.[Ca+2]

InChI

InChI=1S/C12H22O12.C6H12O7.Ca.H2O/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2