disodium (2S,3S,4S,5R,6S)-6-(2-carboxylatophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase ID: 154283
• Molecular Formular: C13H12Na2O9
• Molecular Mass: 358.20852
• Monoisotopic Mass: 358.02767053
• SMILES: c1ccc(c(c1)C(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)[O-])Oc1ccccc1C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C13H14O9.2Na/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18;;/h1-4,7-10,13-16H,(H,17,18)(H,19,20);;/q;2*+1/p-2/t7-,8-,9+,10-,13+;;/m0../s1
• InChIKey: NJYSVWCWVFIOIN-VPTBWFIBSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S,3S,4S,5R,6S)-6-(2-carboxylatophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC Traditional name: disodium (2S,3S,4S,5R,6S)-6-(2-carboxylatophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
• Synonyms: 2-Carboxyphenyl β-D-glucopyranosiduronic acid disodium salt; Salicyl glucuronide disodium salt

Database IDs

• MDL Number: MFCD08276973
• PubChem SID: 162248422
• PubChem CID: 71311833

CALCULATED PROPERTIES

• Acid pKa: 2.9002528
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -4.6792626
• LogD (pH = 7.4): -7.279532
• Log P: -0.6205301
• Molar Refractivity: 88.9811 cm^3
• Polarizability: 26.876757 Å^3
• Polar Surface Area: 159.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C13H12Na2O9

DETAILS

Sigma Aldrich - UC407

Biochem/physiol Actions
Phase II metabolite of aspirin.