CHEBI:3080 - Betanin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Betanin
ChEBI ID CHEBI:3080
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C24H26N2O13
Net Charge 0
Average Mass 550.470
Monoisotopic Mass 550.14349
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)/t12-,14-,17+,18+,19-,20+,24+/m0/s1
InChIKey DHHFDKNIEVKVKS-FMOSSLLZSA-N
SMILES OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing Betanin (CHEBI:3080) has functional parent betanidin (CHEBI:3079)
Betanin (CHEBI:3080) is a betalain (CHEBI:22861)
Betanin (CHEBI:3080) is a glycoside (CHEBI:24400)
Synonym Source
Betanin KEGG COMPOUND
Manual Xrefs Databases
C00001584 KNApSAcK
C08540 KEGG COMPOUND
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Registry Number Type Source
7659-95-2 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014