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CHEBI:172683 - Glucorhein

ChEBI IDCHEBI:172683
ChEBI NameGlucorhein
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H16O11.Ca
Net Charge0
Average Mass484.426
Monoisotopic Mass484.03185
SMILES[Ca+2].[H][C@@]1(c2ccc([O-])c3c2C(=O)c2cc(C(=O)[O-])cc(O)c2C3=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27;/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31);/q;+2/p-2/t11-,16-,18+,19-,20+;/m1./s1
InChIKeyXXVBCAMVOFYHJP-WJGQHNSASA-L
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Glucorhein (CHEBI:172683) is a anthracenes (CHEBI:46955)
IUPAC Name 
calcium;4-hydroxy-5-oxido-9,10-dioxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylate
Manual XrefsDatabases
2343650ChemSpider
Registry NumbersSources
CAS:113443-70-2ChemIDplus