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CHEBI:186333 - 2-Decarboxybetanin

ChEBI IDCHEBI:186333
ChEBI Name2-Decarboxybetanin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H27N2O11
Net Charge+1
Average Mass507.472
Monoisotopic Mass507.16094
SMILESO=C(O)C1=C/C(=C/C=[N+]2\CCc3cc(OC4OC(CO)C(O)C(O)C4O)c(O)cc32)CC(C(=O)O)N1
InChIInChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1
InChIKeyLHFIVCHVGBRMCE-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
2-Decarboxybetanin (CHEBI:186333) is a glycoside (CHEBI:24400)
IUPAC Name 
(4E)-4-[2-[6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Manual XrefsDatabases
HMDB0036378HMDB