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CHEBI:188719 - Ertugliflozin

ChEBI IDCHEBI:188719
ChEBI NameErtugliflozin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H25ClO7
Net Charge0
Average Mass436.888
Monoisotopic Mass436.12888
SMILESCCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1
InChIKeyMCIACXAZCBVDEE-CUUWFGFTSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
ChEBI Ontology
Outgoing Relation(s)
Ertugliflozin (CHEBI:188719) is a diarylmethane (CHEBI:51614)
IUPAC Name 
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Manual XrefsDatabases
5270DrugCentral
26340533ChemSpider
DB11827DrugBank
D10313KEGG DRUG
Registry NumbersSources
CAS:1210344-57-2ChemIDplus