Cyanidin 3-O-xyloside
PubChem CID: 87948385
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| Compound Synonyms | Cyanidin 3-O-xyloside, SCHEMBL6139067, DTXSID001341499 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | SBBFXSBQYRSIPP-AJYBTWMASA-O |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Cyanidin 3-O-xyloside, Cyanidin 3-xyloside |
| Heavy Atom Count | 30.0 |
| Compound Name | Cyanidin 3-O-xyloside |
| Description | Isolated from apples. Cyanidin 3-xyloside is found in many foods, some of which are pomes, summer grape, apple, and black chokeberry. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.098 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 419.098 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 419.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)chromenylium-5,7-diol |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.821011066666667 |
| Inchi | InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17+,18-,20-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H19O10+ |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all