3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid

• ChemBase ID: 106050
• Molecular Formular: C16H16O9
• Molecular Mass: 352.29284
• Monoisotopic Mass: 352.07943209
• SMILES: Cc1cc(=O)oc2c1ccc(OC1OC(C(O)C(O)C1O)C(=O)O)c2
• Canonical SMILES: OC(=O)C1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)O
• InChI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)
• InChIKey: ARQXEQLMMNGFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid
• IUPAC Traditional name: 3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxane-2-carboxylic acid
• Synonyms: MUG; 4-METHYLUMBELLIFERYL β-D-GLUCURONIDE

Database IDs

• CAS Number: 6160-80-1
• EC Number: 228-186-0
• PubChem SID: 162092886
• PubChem CID: 3683393

CALCULATED PROPERTIES

• Acid pKa: 2.9729717
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.6557503
• LogD (pH = 7.4): -3.6463246
• Log P: -0.16860466
• Molar Refractivity: 79.8233 cm^3
• Polarizability: 31.865303 Å^3
• Polar Surface Area: 142.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light

DETAILS

MP Biomedicals - 02198686

Substrate for Glucuronidase
Crystalline