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Also known as: 3615-82-5, Akos024319267, Calcium,magnesium,(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate

Molecular Formula

C₆H₁₄CaMgO₂₄P₆

Molecular Weight

720.39 g/mol

InChI Key

JWJNVODPOMYTLT-XPJYOAAYSA-J

1 2D Structure

Phytin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;magnesium;[(1R,2S,3S,4S,5S,6S)-2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonooxycyclohexyl] hydrogen phosphate

2.1.2 InChI

InChI=1S/C6H18O24P6.Ca.Mg/c7-31(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;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;/q;2*+2/p-4/t1-,2-,3-,4+,5-,6-;;

2.1.3 InChI Key

JWJNVODPOMYTLT-XPJYOAAYSA-J

2.1.4 Canonical SMILES

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.[Mg+2].[Ca+2]

2.1.5 Isomeric SMILES

[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)O)OP(=O)(O)O.[Mg+2].[Ca+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3615-82-5

2. Akos024319267

3. Calcium,magnesium,(2,3,4,5,6-pentaphosphonatooxycyclohexyl) Phosphate

2.3 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₄CaMgO₂₄P₆
Molecular Weight	720.39 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	12
Exact Mass	719.7777058 g/mol
Monoisotopic Mass	719.7777058 g/mol
Topological Polar Surface Area	412 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	954
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3