Compound: Pelargonidin 3-glucoside ion
SMILES: [o+]1c(c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)cc3c1cc(O)cc3O)-c4ccc(O)cc4
InChIKey: ABVCUBUIXWJYSE-GQUPQBGVSA-O
Synonyms: Pelargonidin 3-glucoside ion, Pelargonidin 3-O-glucoside, Pelargonidin 3-glucoside cation, W623YHH61A, 47684-27-5, Pelargonidin 3-o-beta-glucopyranoside, DTXSID201336082, 1-Benzopyrylium, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, RefChem:1094426, DTXCID601368352, UNII-W623YHH61A, Callistephin, pelargonidin 3-O-beta-D-glucoside, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium, 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride, Pelargonidin 3-O-glucoside (chloride), pelargonidin-3-O-glucoside, pelagonidin-glucoside, pelargonidin-glucoside, pelargonidin-3-glycoside, SCHEMBL347415, SCHEMBL29816518, CHEBI:31967, PELARGONIDIN 3-O-.BETA.-GLUCOPYRANOSIDE, Q23418996, 1-BENZOPYRYLIUM, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-
Theoretical properties:
molecular_formula: C21H21O10+
molecular_weight: 433.4 g/mol
exact_mass: 433.11347186 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 4
heavy_atom_count: 31
topological_polar_surface_area: 161 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pelargonidin 3-O-beta-D-glucoside is an anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanidin glycoside. It is functionally related to a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-beta-D-glucoside betaine.
chebi: An anthocyanin cation consisting of pelargonidin having a β-<small>D</small>-glucosyl residue attached at the 3-hydroxy position.
wikipedia: Anthocyanins (from Ancient Greek  ἄνθος (ánthos) 'flower' and  κυάνεος/κυανοῦς (kuáneos/kuanoûs) 'dark blue'), also called anthocyans, are water-soluble vacuolar pigments that, depending on their pH, may appear red, pink, purple, blue, or black. In 1835, the German pharmacist Ludwig Clamor Marquart named a chemical compound that gives flowers a blue color, Anthokyan, in his treatise Die Farben der Blüthen (English: The Colors of Flowers). Food plants rich in anthocyanins include the blueberry, raspberry, black rice, black carrot and black soybean, among many others that are red, pink, blue, purple, or black. Some of the colors of autumn leaves are derived from anthocyanins.
Anthocyanins belong to a parent class of molecules called flavonoids synthesized via the phenylpropanoid pathway. They can occur in all tissues of higher plants, including leaves, stems, roots, flowers, and fruits. Anthocyanins are derived from anthocyanidins by adding sugars. They are odorless and moderately astringent.
Although approved as food and beverage colorant in the European Union, anthocyanins are not approved for use as a food additive because they have not been verified as safe when used as food or supplement ingredients. There is no conclusive evidence that anthocyanins have any effect on human biology or diseases.