CHEBI:230409 - Cichorioside J

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Cichorioside J
ChEBI ID CHEBI:230409
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H28O10
Net Charge 0
Average Mass 452.456
Monoisotopic Mass 452.16825
InChI InChI=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
InChIKey PIBJAPSKIWUIOI-ZBVAOOHKSA-N
SMILES O1[C@]23OC(=O)C(=C2C=C[C@@](O)([C@@H]4[C@H]3C(CC4)=C)C1)CCO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
59696261 ChemSpider
HMDB0302056 HMDB
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