Peonidin 3-Glucoside Chloride
PubChem CID: 14311151
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| Compound Synonyms | Peonidin 3-Glucoside Chloride, Peonidin-3-glucoside (M10), BDBM108035 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C22H23O11+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZWPMFROUHHAKY-UHFFFAOYSA-O |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.516 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.774 |
| Compound Name | Peonidin 3-Glucoside Chloride |
| 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 |
| Esol | -1.8095608787878792 |
| 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 |
| Smiles | COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients