AMMONIUM ALGINATE - BioReagent , CAS No.9005-34-9

CAS: 9005-34-9 Cat. No.: A304896 Formula: (C₆H₇O₆NH₄)n EC Number: 618-411-4

GRADE & PURITY BioReagent

Synonyms

AMMONIUM ALGINATE|9005-34-9|6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid|Kaltostat|3-((6-carboxy-3,4-dihydroxy-5-methoxytetrahydro-2H-pyran-2-yl)oxy)-4,5-dihydroxy-6-methoxytetrahydro-2H-pyran-2-carboxyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AMMONIUM ALGINATE | 9005-34-9 | 6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid | Kaltostat | 3-((6-carboxy-3,4-dihydroxy-5-methoxytetrahydro-2H-pyran-2-yl)oxy)-4,5-dihydroxy-6-methoxytetrahydro-2H-pyran-2-carboxyl

Specifications & Purity

BioReagent

Storage

Room temperature

Shipped In

Normal

Grade

BioReagent

Names and Identifiers

Pubchem Sid

504764310

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764310

Canonical Smiles

COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O

IUPAC Name

6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

InChIKey

GKFPPCXIBHQRQT-UHFFFAOYSA-N

INCHI

1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)

Isomeric SMILES

COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O

Reaxy-Rn

51970488

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51970488&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Glucuronic acid derivatives
            • Level7 Glucuronides
              • Level8 O-glucuronides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: O-glycosyl compounds Disaccharides Pyrans Oxanes Dicarboxylic acids and derivatives Secondary alcohols Oxacyclic compounds Dialkyl ethers Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1-o-glucuronide - O-glucuronide - Disaccharide - Glycosyl compound - O-glycosyl compound - Dicarboxylic acid or derivatives - Oxane - Pyran - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Acetal - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
• External Descriptors: Not available

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: 398.320 g/mol
• XLogP3: -3.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 398.106 Da
• Monoisotopic Mass: 398.106 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 541.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 10
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1