1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
PubChem CID: 4480716
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate, 1-[(2E)-2-(2,6-Dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate, (E)-1-((E)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)indolinium-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 249.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | DHHFDKNIEVKVKS-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Betanin, Betanine, E162, Phytolaccanin |
| Heavy Atom Count | 39.0 |
| Compound Name | 1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Description | Red pigment from beetroot, Beta vulgaris variety rubra and other Centrospermae. It is used as a food dye Betanin is a betalain pigment, together with isobetanin, probetanin, and neobetanin. Other pigments contained in beet are indicaxanthin and vulgaxanthins., Betanin, or Beetroot Red, is a red glycosidic food dye obtained from beets, its aglycone, obtained by hydrolyzing away the glucose molecule, is betanidin. As a food additive, its E number is E162. Betanin degrades when subjected to light, heat, and oxygen, therefore, it is used in frozen products, products with short shelf life, or products sold in dry state. Betanin can survive pasteurization when in products with high sugar content. Its sensitivity to oxygen is highest in products with high content of water and/or containing metal cations (eg. iron and copper), antioxidants like ascorbic acid and sequestrants can slow this process down, together with suitable packaging. In dry form betanin is stable in presence of oxygen. Betanin is found in many foods, some of which are pepper (c. frutescens), parsley, swamp cabbage, and pigeon pea. |
| Exact Mass | 550.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.143 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 550.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37) |
| Smiles | C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O |
| Xlogp | -0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C24H26N2O13 |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all