[6-[[2-carboxy-1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
PubChem CID: 4481056
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| Topological Polar Surface Area | 301.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Description | Pigment from beetroot Beta vulgaris. Prebetanin is found in red beetroot, common beet, and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[[2-carboxy-1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate |
| Nih Violation | True |
| Class | Betalains |
| Xlogp | -2.5 |
| Superclass | Alkaloids and derivatives |
| Is Pains | False |
| Subclass | Betacyanins and derivatives |
| Molecular Formula | C24H26N2O16S |
| Inchi Key | OZXPZOHWSFDUDY-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | Prebetanin, 2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid, 2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5-({3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olate, 2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5-({3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid |
| Substituent Name | Betacyanin, Indolecarboxylic acid derivative, Indolecarboxylic acid, O-glycosyl compound, Glycosyl compound, Monosaccharide sulfate, Alpha-amino acid or derivatives, Alpha-amino acid, Tricarboxylic acid or derivatives, Indole or derivatives, Tetrahydropyridine, Sulfuric acid monoester, Phenoxide, Benzenoid, Sulfuric acid ester, Alkyl sulfate, Sulfate-ester, Oxane, Monosaccharide, Hydropyridine, Saccharide, Organic sulfuric acid or derivatives, 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, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Alcohol, Organic zwitterion, Aromatic heteropolycyclic compound |
| Compound Name | [6-[[2-carboxy-1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate |
| Kingdom | Organic compounds |
| Exact Mass | 630.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 630.1 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 630.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39) |
| Smiles | C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)COS(=O)(=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 Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all