Pelargonidin 3-O-galactoside
precursor
Showing entry for Pelargonidin 3-O-galactoside
Identification
- PhytoHub ID
- PHUB001638
- Name
- Pelargonidin 3-O-galactoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 433.388
- Monoisotopic Mass
- 433.112923296
- Chemical Formula
- C21H21O10
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- ABVCUBUIXWJYSE-CWVBCOCOSA-O
- InChI Identifier
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17+,18+,19-,21+/m1/s1
- SMILES
OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
- Structure
Structure for Pelargonidin 3-O-galactoside
Calculated Properties
- Solubility (ALOGPS)
- 4.61e-01 g/l
- LogS (ALOGPS)
- -3.01
- LogP (ALOGPS)
- 1.13
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 4
- Polar Surface Area
- 173.20999999999998
- Refractivity
- 114.27660000000002
- Polarizability
- 42.23656006772996
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810923799280262
- pKa (strongest acidic)
- 6.396818378835825
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "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", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "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 Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available