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

• ChemBase ID: 129105
• Molecular Formular: C23H25ClO12
• Molecular Mass: 528.8904
• Monoisotopic Mass: 528.10345392
• SMILES: COc1cc(cc(c1O)OC)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O.[Cl-]
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@H]1O)O)O.[Cl-]
• InChI: InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19+,20+,21-,23-;/m1./s1
• InChIKey: YDIKCZBMBPOGFT-PWUSVEHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium chloride
• IUPAC Traditional name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium chloride
• Synonyms: Malvidin 3-galactoside; Malvidin-3-galactoside chloride; Malvidin-3-O-galactoside; Malvidin-3-O-galactoside chloride; 3-(Galactosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride; Primulin Yellow; Primulin (anthocyanin); Primulin; Malvidin-3-galactoside chloride; 樱草灵; 氯化锦葵色素-3-半乳糖苷

Database IDs

• CAS Number: 30113-37-2
• EC Number: 250-055-1
• MDL Number: MFCD00185577
• PubChem SID: 162223404; 24887443
• PubChem CID: 94409
• Wikipedia Title: Primulin_(anthocyanin)

CALCULATED PROPERTIES

• Acid pKa: 6.382928
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): 0.11210496
• LogD (pH = 7.4): -1.1929935
• Log P: 0.166
• Molar Refractivity: 127.203 cm^3
• Polarizability: 48.460262 Å^3
• Polar Surface Area: 191.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C23H25ClO12