Pelargonidin 3-O-galactoside
PubChem CID: 12302249
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| Compound Synonyms | Pelargonidin 3-O-galactoside, pelargonidin-3-O-glucoside, pelargonidin glucoside, Pelargonidin-3-glucoside (M9), CHEBI:176349, BDBM108034, 2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Description | Pelargonidin 3-galactoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Pelargonidin 3-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-galactoside can be found in a number of food items such as fruits, gooseberry, vaccinium (blueberry, cranberry, huckleberry), and black chokeberry, which makes pelargonidin 3-galactoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9 |
| Iupac Name | 2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H21O10+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABVCUBUIXWJYSE-UHFFFAOYSA-O |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Callistephin, Callistephin chloride, Pelargonidin 3-glucoside, Pelargonidin 3-O-beta-D-glucopyranoside, Pelargonidin 3-O-beta-D-glucoside, Pelargonidin 3-O-glucoside, Pelargonidin-3-glucopyranoside, Pelargonidin-3-glucoside, Fragarin, Pelargonidin 3-O-galactoside |
| Compound Name | Pelargonidin 3-O-galactoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 433.113 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 433.113 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 433.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.7314472838709682 |
| Inchi | 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 |
| Smiles | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all