CHEBI:3079 - betanidin

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ChEBI Name betanidin
ChEBI ID CHEBI:3079
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C18H16N2O8
Net Charge 0
Average Mass 388.32832
Monoisotopic Mass 388.09067
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
SMILES [H]C(=CN1[C@@H](Cc2cc(O)c(O)cc12)C(O)=O)C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing betanidin (CHEBI:3079) is a non-proteinogenic α-amino acid (CHEBI:83925)
Incoming 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 Sources
(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
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
Betanidin KEGG COMPOUND
Manual Xrefs Databases
C00001583 KNApSAcK
C08539 KEGG COMPOUND
DB00217 DrugBank
View more database links
Registry Number Type Source
2181-76-2 CAS Registry Number ChemIDplus
Last Modified
27 February 2017
General Comment
2007-03-29 The name betanidine is also used as a synonym. However this should be reserved as a common name for 1-benzyl-2,3-dimethylguanidine (see CHEBI:37937).