Petunidin 3-arabinoside cation
PubChem CID: 6325802
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Petunidin 3-arabinoside cation, Petunidin-3-o-arabinoside cation, UNII-883V52542W, 883V52542W, 1-Benzopyrylium, 3-(arabinosyloxy)-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-, 749848-37-1, 1-Benzopyrylium, 3-(alpha-L-arabinopyranosyloxy)-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-, (2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol, 1-BENZOPYRYLIUM, 3-(.ALPHA.-L-ARABINOPYRANOSYLOXY)-2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-5,7-DIHYDROXY-, (2S,3R,4S,5S)-2-(2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxyoxane-3,4,5-triol, Q27269881 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C21H21O11+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYWFSSFJPFAYCA-KZCJGOGDSA-O |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.613 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.269 |
| Compound Name | Petunidin 3-arabinoside cation |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.108 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 449.108 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 449.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6171056000000008 |
| Inchi | InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18-,19+,21-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petasites Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients