5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium chloride

• ChemBase编号: 154140
• 分子式: C21H21ClO10
• 平均质量: 468.83844
• 单一同位素质量: 468.08232455
• SMILES: c1cc(ccc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O.[Cl-]
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@@H]([C@H]([C@H]1O)O)O.[Cl-]
• InChI: InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17+,18+,19-,21-;/m1./s1
• InChIKey: CAHGSEFWVUVGGL-QSLGVYCOSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium chloride
• IUPAC传统名: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium chloride
• 别名: 3-(Glucosyloxy)-4′,5,7-trihydroxyflavylium chloride; Pelargonidin 3-O-glucoside chloride; Callistephin chloride

登记号

• CAS号: 18466-51-8
• MDL号: MFCD00017578
• PubChem SID: 24887475; 162248279
• PubChem CID: 16218556

理论计算性质

• Acid pKa: 6.396818
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): 0.6192396
• LogD (pH = 7.4): -0.59826374
• Log P: 0.6714
• 摩尔折射率: 114.2766 cm^3
• 极化性: 43.362774 Å^3
• 极化表面积: 173.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C21H21ClO10

详细说明

Sigma Aldrich - 79576

Biochem/physiol Actions
Anthocyanin found in berries.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 79576.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.