CHEBI:5985 - Isobetanin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Isobetanin
ChEBI ID CHEBI:5985
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
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-/m1/s1
InChIKey DHHFDKNIEVKVKS-RYGANQNKSA-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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Isobetanin (CHEBI:5985) has functional parent betanidin (CHEBI:3079)
Isobetanin (CHEBI:5985) is a betalain (CHEBI:22861)
Isobetanin (CHEBI:5985) is a glycoside (CHEBI:24400)
Synonym Source
Isobetanin KEGG COMPOUND
Manual Xrefs Databases
C00001593 KNApSAcK
C08551 KEGG COMPOUND
View more database links
Registry Number Type Source
15121-53-6 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014