Peonidin-3-galactoside
PubChem CID: 11454027
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| Compound Synonyms | Peonidin 3-O-galactoside, 260256-26-6, Peonidin-3-galactoside, DTXSID201341483, Peonidin-3-O-beta-galactopyranoside, 4924B, Q63396645 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Description | Peonidin 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. Peonidin 3-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-galactoside can be found in a number of food items such as mango, red raspberry, rubus (blackberry, raspberry), and bilberry, which makes peonidin 3-galactoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)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 | C22H23O11+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZWPMFROUHHAKY-VRRLNDPFSA-O |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+), 3-O-D-Galactopyranoside, Peonidin 3-O-galactoside |
| Compound Name | Peonidin-3-galactoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 463.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 463.124 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 463.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.8095608787878796 |
| Inchi | InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](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 Empetrum Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all