MYO-INOSITOL, HEXAKIS(DIHYDROGEN PHOSPHATE), DODECASODIUM SALT

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key IMQLKJBTEOYOSI-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][P]([O-])(=O)OC1C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C1O[P]([O-])([O-])=O;[Mg++].O[P](O)(=O)OC1C(O[P](O)(O)=O)C(O[P](O)(O)=O)C(O[P]([O-])([O-])=O)C(O[P](O)(O)=O)C1O[P](O)(O)=O;[Mg++].[Ca++].[O-][P]([O-])(=O)OC1C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C1O[P]([O-])([O-])=O;[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-][P]([O-])(=O)OC1C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C1O[P]([O-])([O-])=O
InChI
InChI=1S/C6H18O24P6/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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H18O24P6
Molecular Weight 659.86
AlogP -3.13
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 12.0
Polar Surface Area 400.56
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 17211-15-3
NORMAN SUSDAT
CONTENTS