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

• ChemBase ID: 128196
• Molecular Formular: C32H31O14+
• Molecular Mass: 639.58014
• Monoisotopic Mass: 639.17138067
• SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c2cc(OC)c(O)c(c2)OC)O[C@H]1COC(=O)/C=C/c1ccc(O)cc1
• Canonical SMILES: COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m0/s1
• InChIKey: HXQOVGDXCHFLOP-VNAFEJHWSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium
• IUPAC Traditional name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium
• Synonyms: Malvidin 3-O-(6''-p-coumaroyl-glucoside); Malvidin-3-O-(6-p-coumaroyl)glucoside

Database IDs

• PubChem SID: 162222507
• PubChem CID: 71308234
• Wikipedia Title: Malvidin-3-O-(6-p-coumaroyl)glucoside

CALCULATED PROPERTIES

• Acid pKa: 6.382509
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): 3.5257502
• LogD (pH = 7.4): 2.216383
• Log P: 3.5797
• Molar Refractivity: 168.7516 cm^3
• Polarizability: 64.13163 Å^3
• Polar Surface Area: 217.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false