2-[2-(3,4-Dihydroxy-5-methoxyphenyl)-7-hydroxychromenylium-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 131752298
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| Topological Polar Surface Area | 150.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Description | Isolated from Vaccinium subspecies and other plant subspecies Petunidin 3-arabinoside is found in many foods, some of which are strawberry, red raspberry, lingonberry, and summer grape. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxychromenylium-3-yl]oxyoxane-3,4,5-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H21O10+ |
| Inchi Key | MVBYJYWJFIOZIW-UHFFFAOYSA-O |
| Rotatable Bond Count | 4.0 |
| Synonyms | Petunidin 3-arabinoside |
| Compound Name | 2-[2-(3,4-Dihydroxy-5-methoxyphenyl)-7-hydroxychromenylium-3-yl]oxyoxane-3,4,5-triol |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C21H20O10/c1-28-15-6-10(4-12(23)17(15)25)20-16(5-9-2-3-11(22)7-14(9)30-20)31-21-19(27)18(26)13(24)8-29-21/h2-7,13,18-19,21,24,26-27H,8H2,1H3,(H2-,22,23,25)/p+1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=C(C=C3C=CC(=CC3=[O+]2)O)OC4C(C(C(CO4)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-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 Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all