5-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate
PubChem CID: 4480711
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| Compound Synonyms | 5-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate, 15167-84-7 |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 51.0 |
| Description | Pigment from Amaranthus caudatus (love-lies-bleeding) and Amaranthus tricolor (Chinese spinach). Amaranthin is found in cereals and cereal products, green vegetables, and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| Iupac Name | 5-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Nih Violation | True |
| Class | Betalains |
| Xlogp | -2.2 |
| Superclass | Alkaloids and derivatives |
| Is Pains | False |
| Subclass | Betacyanins and derivatives |
| Molecular Formula | C30H34N2O19 |
| Inchi Key | ATSKDYKYMQVTGH-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Amaranthin, Amaranthin betacyanin, Amaranthin pigment, Amarantin, 2-Carboxy-5-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid |
| Substituent Name | Betacyanin, O-glucuronide, 1-o-glucuronide, Tetracarboxylic acid or derivatives, Glucuronic acid or derivatives, Indolecarboxylic acid derivative, Indolecarboxylic acid, O-glycosyl compound, Glycosyl compound, Disaccharide, Alpha-amino acid or derivatives, Alpha-amino acid, Pyran carboxylic acid, Pyran carboxylic acid or derivatives, Indole or derivatives, Tetrahydropyridine, Phenoxide, Beta-hydroxy acid, Benzenoid, Pyran, Oxane, Hydroxy acid, Hydropyridine, Saccharide, Shiff base, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Azacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Ether, Enamine, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organic salt, Primary alcohol, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Alcohol, Organic zwitterion, Aromatic heteropolycyclic compound |
| Compound Name | 5-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Kingdom | Organic compounds |
| Exact Mass | 726.176 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 726.176 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 726.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47) |
| Smiles | C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Betacyanins and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all