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CHEBI:230409 - Cichorioside J

Default Structure
ChEBI IDCHEBI:230409
ChEBI NameCichorioside J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H28O10
Net Charge0
Average Mass452.456
Monoisotopic Mass452.16825
SMILESC=C1CC[C@H]2[C@@H]1[C@]13OC[C@@]2(O)C=CC1=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O3
InChIInChI=1S/C22H28O10/c1-10-2-3-13-15(10)22-12(4-6-21(13,28)9-30-22)11(19(27)32-22)5-7-29-20-18(26)17(25)16(24)14(8-23)31-20/h4,6,13-18,20,23-26,28H,1-3,5,7-9H2/t13-,14+,15+,16+,17-,18+,20+,21-,22-/m0/s1
InChIKeyPIBJAPSKIWUIOI-ZBVAOOHKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Cichorioside J (CHEBI:230409) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,14-dioxatetracyclo[6.5.2.01,5.09,13]pentadeca-4,6-dien-3-one
Manual XrefsDatabases
59696261ChemSpider
HMDB0302056HMDB