[({[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}magnesio)oxy](3-hydroxy-2-oxopropoxy)phosphinic acid hydrate

• ChemBase ID: 154057
• Molecular Formular: C6H14MgO13P2
• Molecular Mass: 380.420082
• Monoisotopic Mass: 379.97600547
• SMILES: C(C(=O)COP(=O)(O)O[Mg]OP(=O)(O)OCC(=O)CO)O.O
• Canonical SMILES: OCC(=O)COP(=O)(O[Mg]OP(=O)(OCC(=O)CO)O)O.O
• InChI: InChI=1S/2C3H7O6P.Mg.H2O/c2*4-1-3(5)2-9-10(6,7)8;;/h2*4H,1-2H2,(H2,6,7,8);;1H2/q;;+2;/p-2
• InChIKey: XIBMKSGIYJARCI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}magnesio)oxy](3-hydroxy-2-oxopropoxy)phosphinic acid hydrate
• IUPAC Traditional name: ({[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}magnesio)oxy(3-hydroxy-2-oxopropoxy)phosphinic acid hydrate
• Synonyms: DHAP Na2; 1,3-Dihydroxy-2-propanone 1-phosphate hemimagnesium salt hydrate; 1-Hydroxy-3-(phosphonooxy)-2-propanone hemimagnesium salt hydrate; DHAP Mg; Dihydroxyacetone phosphate hemimagnesium salt hydrate; 1,3-Dihydroxy-2-propanone 1-phosphate 二钠盐; 1-Hydroxy-3-(phosphonooxy)-2-propanone 二钠盐; Dihydroxyacetone phosphate 半镁盐 水合物

Database IDs

• CAS Number: 57-04-5(freeacid)
• PubChem SID: 162248196
• PubChem CID: 71311783

CALCULATED PROPERTIES

• Acid pKa: 3.8947794
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.07126
• LogD (pH = 7.4): -6.9526873
• Log P: -2.521
• Molar Refractivity: 58.5154 cm^3
• Polarizability: 26.538033 Å^3
• Polar Surface Area: 186.12 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Empirical Formula (Hill Notation): C3H5Mg0.5O6P · xH2O

DETAILS

Sigma Aldrich - 51269

Analysis Note
may contain up to 5% ethanol
Biochem/physiol Actions
Dihydroxyacetone phosphate (DHAP) is a metabolic intermediate involved in many pathways, including glycolysis, gluconeogenesis, glycerol metabolism, phosphatidic acid synthesis, fat metabolism, and the Calvin cycle.