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CHEBI:3079 - betanidin
| Formula | C18H16N2O8 |
| Net Charge | 0 |
| Average Mass | 388.332 |
| Monoisotopic Mass | 388.09067 |
| SMILES | [H]C(=CN1c2cc(O)c(O)cc2C[C@H]1C(=O)O)C1=CC(C(=O)O)=N[C@H](C(=O)O)C1 |
| InChI | InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1 |
| InChIKey | BBJUSJOGHYQDQX-AAEUAGOBSA-N |
| Roles Classification |
|---|
| Chemical Roles: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| betanidin (CHEBI:3079) is a non-proteinogenic α-amino acid (CHEBI:83925) |
| Incoming Relation(s) |
| amaranthin (CHEBI:2621) has functional parent betanidin (CHEBI:3079) |
| betanidin quinone (CHEBI:133394) has functional parent betanidin (CHEBI:3079) |
| Betanin (CHEBI:3080) has functional parent betanidin (CHEBI:3079) |
| Bougainvillein-r-I (CHEBI:3161) has functional parent betanidin (CHEBI:3079) |
| Celosianin II (CHEBI:3530) has functional parent betanidin (CHEBI:3079) |
| Iresinin I (CHEBI:5961) has functional parent betanidin (CHEBI:3079) |
| Isobetanin (CHEBI:5985) has functional parent betanidin (CHEBI:3079) |
| Lampranthin II (CHEBI:6368) has functional parent betanidin (CHEBI:3079) |
| Prebetanin (CHEBI:8367) has functional parent betanidin (CHEBI:3079) |
| IUPAC Name |
|---|
| (2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid |
| Synonyms | Source |
|---|---|
| Betanidin | KEGG COMPOUND |
| 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))- | KEGG COMPOUND |
| (1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate | IUPAC |