EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:185440 - [2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

ChEBI IDCHEBI:185440
ChEBI Name[2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H18O10S
Net Charge0
Average Mass450.421
Monoisotopic Mass450.06207
SMILESCC1(C)Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2CC1OS(=O)(=O)O
InChIInChI=1S/C20H18O10S/c1-20(2)15(30-31(25,26)27)6-10-5-9(3-4-13(10)29-20)19-18(24)17(23)16-12(22)7-11(21)8-14(16)28-19/h3-5,7-8,15,21-22,24H,6H2,1-2H3,(H,25,26,27)
InChIKeyNCGZPVXFXOXWJL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
[2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid (CHEBI:185440) is a flavones (CHEBI:24043)
IUPAC Name 
[2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-3,4-dihydrochromen-3-yl] hydrogen sulate
Manual XrefsDatabases
74851831ChemSpider
HMDB0126015HMDB