3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ4-chromen-1-ylium chloride

• ChemBase ID: 110235
• Molecular Formular: C15H11ClO7
• Molecular Mass: 338.69664
• Monoisotopic Mass: 338.01933037
• SMILES: [Cl-].Oc1cc2[o+]c(c3cc(O)c(O)c(O)c3)c(O)cc2c(O)c1
• Canonical SMILES: Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.[Cl-]
• InChI: InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H
• InChIKey: FFNDMZIBVDSQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ^4-chromen-1-ylium chloride; 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium chloride
• IUPAC Traditional name: delphinidin chloride
• Synonyms: 3,3′,4′,5,5′,7-Hexahydroxyflavylium chloride; Delphinidin chloride; 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium Chloride; 3,3',4',5,5',7-Hexahydroxyflavylium Chloride; 3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium Chloride; Delfinidol Chloride; Delphinidin; Delphinidine; Delphinidol; Ephdine; IdB 1056; Delphinidin Chloride; DELPHINIDINE HCl; 氯化翠雀啶; 氯化花翠素

Database IDs

• CAS Number: 528-53-0
• EC Number: 208-437-0
• MDL Number: MFCD00016663
• PubChem SID: 162095589; 24867360
• PubChem CID: 68245

CALCULATED PROPERTIES

• Log P: 2.7659
• Molar Refractivity: 86.094 cm^3
• Polarizability: 30.96035 Å^3
• Polar Surface Area: 134.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• Acid pKa: 5.982811
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 2.6407793
• LogD (pH = 7.4): 0.65877336

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C15H11ClO7

DETAILS

MP Biomedicals - 05214202

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 43725

Biochem/physiol Actions
Anthocyanidin. Antioxidant. Pigment in grapes, cranberries, and pomegranates.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 43725.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - D230680

Delphinidin Chloride is an anthocyanidin; antioxidant. Delphinidin Chloride is a pigment found in grapes, cranberries, and pomegranates.

REFERENCES

• ,Sweeney, M., et al.: Nutr. Neurosci., 5, 427 (2002)
• Wu, X., et al.: J. Nutr., 132, 1865 (2002)
• Gavrilova, V., et al.: J. Agric. Food Chem., 59, 4009 (2002)