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

• ChemBase ID: 128488
• Molecular Formular: C21H21ClO12
• Molecular Mass: 500.83724
• Monoisotopic Mass: 500.07215379
• SMILES: c1c(cc(c(c1O)O)O)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(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]
• InChI: InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1
• InChIKey: ZJWIIMLSNZOCBP-BTTVDUMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ^4-chromen-1-ylium chloride
• IUPAC Traditional name: delphinidin 3-glucoside chloride
• Synonyms: Mirtillin; Myrtillin chloride; Delphinidin 3-glucoside; Delphinidol 3-glucoside; Delphinidin 3-O-glucoside; Delphinidin 3-monoglucoside; Delphinidine 3-monoglucoside; Delphinidin-3-glucoside chloride; Delphinidin 3-O-beta-D-glucoside; Myrtillin

Database IDs

• CAS Number: 6906-38-3
• PubChem SID: 162222795
• PubChem CID: 165558
• Wikipedia Title: Myrtillin

CALCULATED PROPERTIES

• Acid pKa: 6.3666096
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): 0.046554822
• LogD (pH = 7.4): -1.3650914
• Log P: 0.1026
• Molar Refractivity: 118.2384 cm^3
• Polarizability: 44.66953 Å^3
• Polar Surface Area: 213.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false