D-Mannitol 1-phosphate , CAS No.15806-48-1

CAS: 15806-48-1 Cat. No.: D1026461 PubChem CID: 130418

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
• IUPAC Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate
• InChIKey: GACTWZZMVMUKNG-KVTDHHQDSA-N
• INCHI: 1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
• Isomeric SMILES: C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
• Alternate CAS: 15806-48-1
• PubChem CID: 130418
• MeSH Entry Terms: mannitol-1-phosphate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Monosaccharide phosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Monosaccharide phosphates
• Alternative Parents: Monoalkyl phosphates Secondary alcohols Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monosaccharide phosphate - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Secondary alcohol - Polyol - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
• External Descriptors: alditol 1-phosphate - hexitol phosphate

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 262.150 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 262.045 Da
• Monoisotopic Mass: 262.045 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1