3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium chloride

• ChemBase编号: 109228
• 分子式: C15H11ClO5
• 平均质量: 306.69784
• 单一同位素质量: 306.02950113
• SMILES: [Cl-].Oc1ccc(cc1)c1c(O)cc2c(O)cc(O)cc2[o+]1
• Canonical SMILES: Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O)O.[Cl-]
• InChI: InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H
• InChIKey: YPVZJXMTXCOTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium chloride; 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1λ^4-chromen-1-ylium chloride
• IUPAC传统名: pelargonidin chloride
• 别名: 氯化天竺葵色素; 氯化花葵素; PELARGONIDIN (CHLORIDE); 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride; Pelargonidol chloride; Pelargonidin chloride; 3,4′,5,7-Tetrahydroxyflavylium chloride; 3,4',5,7-Tetrahydroxyflavylium Chloride; Pelargonidin Chloride; Pelargonidin

登记号

• CAS号: 134-04-3
• EC号: 205-127-7
• MDL号: MFCD00017589
• Beilstein号: 3922945
• PubChem SID: 24898232; 162095141; 24886975
• PubChem CID: 67249

理论计算性质

• Acid pKa: 6.0316863
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.2218113
• LogD (pH = 7.4): 1.3971721
• Log P: 3.3347
• 摩尔折射率: 82.1322 cm^3
• 极化性: 29.731771 Å^3
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 级别: purum
• 杂质: 4-6% water
• Empirical Formula (Hill Notation): C15H11ClO5

详细说明

MP Biomedicals - 05210282

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P1659

Biochem/physiol Actions
Antioxidant and anthocyanidin.
包装
5, 10 mg in glass bottle
Application
Involved in pharmacological studies investigating the use of flavonoids as inhibitors of CD381Antioxidant and anthocyanidin:
• Found in various natural sources evaluated for inhibitory effects on colon and liver cancer cells2
• Used as hyroperoxide and hydrogen peroxide scavenging substance3
• Used to study relationship between structure, antioxidant capacity and redox potentials4
• Studied to determine the mechanism of radical-scavenging5
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P1659.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 76320

Biochem/physiol Actions
Antioxidant and anthocyanidin.
Application
Involved in pharmacological studies investigating the use of flavonoids as inhibitors of CD381Antioxidant and anthocyanidin:
• Found in various natural sources evaluated for inhibitory effects on colon and liver cancer cells2
• Used as hyroperoxide and hydrogen peroxide scavenging substance3
• Used to study relationship between structure, antioxidant capacity and redox potentials4
• Studied to determine the mechanism of radical-scavenging5

Toronto Research Chemicals - P218500

The aglucone of Pelargonin. Pelargonidin, an anthocyanidin, was tested for its antidiabetic potential.

参考文献

• Mirza, R., et al.: Nature, 166, 997 (1950)
• Adachi, T., et al.: Biochem. J., 279, 263 (1950)
• Baynes, J., et al.: Diabetes, 48, 1 (1950)
• Havsteen, B., et al.: Pharmacol. Therap., 96, 67 (1950)