Peonidin 3-O-arabinoside
PubChem CID: 131752294
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| Compound Synonyms | Peonidin 3-O-arabinoside, CHEBI:176357, 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-5,7-diol |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Description | Isolated from grapes and many other plant subspecies Peonidin 3-arabinoside is found in many foods, some of which are common grape, black crowberry, lingonberry, and american cranberry. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-5,7-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C21H21O10+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGHFAKPGOXLHAB-BNDYYXHWSA-O |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Peonidin 3-arabinoside, Peonidin 3-O-arabinoside |
| Compound Name | Peonidin 3-O-arabinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 433.113 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 433.113 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 433.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.037147283870968 |
| Inchi | InChI=1S/C21H20O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all