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

• ChemBase编号: 110235
• 分子式: C15H11ClO7
• 平均质量: 338.69664
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: delphinidin chloride
• 别名: 氯化翠雀啶; 氯化花翠素; 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

登记号

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

理论计算性质

• Log P: 2.7659
• 摩尔折射率: 86.094 cm^3
• 极化性: 30.96035 Å^3
• 极化表面积: 134.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false
• Acid pKa: 5.982811
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): 2.6407793
• LogD (pH = 7.4): 0.65877336

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 级别: analytical standard
• Empirical Formula (Hill Notation): C15H11ClO7

详细说明

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.

参考文献

• ,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)