heptanedioic acid; (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate

Systemtic Name: heptanedioic acid; (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate Openeye Name: heptanedioic acid; (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate CAS Name: heptanedioic acid; (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate IUPAC Name: heptanedioic acid; (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate Traditional Name: (2,3,4,5,6-pentaphosphatocyclohexyl) phosphate; pimelic acid Formula: C13H18O28P6-12 MolecularWeight: 808.107786

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Descriptors Computed from Structure

Canonical SMILES:

C(CCC(=O)O)CCC(=O)O.C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]

Isomeric SMILES

C(CCC(=O)O)CCC(=O)O.C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]

InChI

InChI=1S/C7H12O4.C6H18O24P6/c8-6(9)4-2-1-3-5-7(10)11;7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-5H2,(H,8,9)(H,10,11);1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12