Cyanidin-3-glucoside
precursor
Showing entry for Cyanidin-3-glucoside
Identification
- PhytoHub ID
- PHUB002650
- Name
- Cyanidin-3-glucoside
- Systematic Name
- Not Available
- Synonyms
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl β-D-glucopyranoside
- cyanidin 3-O-beta-D-glucoside
- cyanidin-3-O-glucoside
- Kuromamine
- CAS Number
- 7084-24-4
- Average Mass
- 449.387
- Monoisotopic Mass
- 449.107837916
- Chemical Formula
- C21H21O11
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- RKWHWFONKJEUEF-UNJWAJPSSA-O
- InChI Identifier
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m0/s1
- SMILES
OC[C@@H]1O[C@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Cyanidin-3-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 6.65e-01 g/l
- LogS (ALOGPS)
- -2.86
- LogP (ALOGPS)
- 0.51
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 4
- Polar Surface Area
- 193.44
- Refractivity
- 116.25749999999998
- Polarizability
- 42.581267293912745
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810923799280262
- pKa (strongest acidic)
- 6.388329617449456
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- HMDB
- HMDB0030684
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Anthocyanidin-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Catechols", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Phytohub
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found