Petunidin
PubChem CID: 73386
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Petunidin chloride, 1429-30-7, Petunidin, Petunidol, Petunidin (chloride), Petunidol chloride, UNII-WRK4Q8K2D8, NSC11907, EINECS 215-849-4, NSC 11907, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride, 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium chloride, PETUNIDIN [MI], NSC-11907, WRK4Q8K2D8, CHEBI:75035, Flavylium, 3,3',4',5,7-pentahydroxy-5'-methoxy-, chloride, 2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol, chloride, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium chloride, 1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, chloride, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyryliumchloride, Petunidin (6CI), 3,3',4',5,7-pentahydroxy-5'-methoxyflavylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium, MFCD00017580, SCHEMBL21649, Petunidin (chloride) (Standard), AKOS030573511, FP76179, HY-126410R, 1ST40122, DA-56711, MS-25476, HY-126410, CS-0103615, NS00043984, C08727, G12073, A807987, Q3137150, Flavylium,3',4',5,7-pentahydroxy-5'-methoxy-, chloride, 2-(3,4-dihydroxy-5-methoxy-phenyl)chromenylium-3,5,7-triol, Flavylium, 3,3',4',5,7-pentahydroxy-5'-methoxy-, chloride (8CI), 1-Benzopyrylium,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, chloride, 2-(3,4-dihydroxy-5-methoxyphenyl)-1-benzopyrylium-3,5,7-triol chloride, 2-[3-methoxy-4,5-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol chloride |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol, chloride |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | True |
| Molecular Formula | C16H13ClO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QULMBDNPZCFSPR-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Petunidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.035 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 352.035 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 352.72 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.873334533333333 |
| Inchi | InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16, /h2-6H,1H3,(H4-,17,18,19,20,21), 1H |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all