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CHEBI:169230 - (beta-1-O-[N-(2-hydroxymethyl-3-chlorophenyl)-anthraniloyl]-D-glucupyranuronic acid)

ChEBI IDCHEBI:169230
ChEBI Name(beta-1-O-[N-(2-hydroxymethyl-3-chlorophenyl)-anthraniloyl]-D-glucupyranuronic acid)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H20ClNO9
Net Charge0
Average Mass453.831
Monoisotopic Mass453.08266
SMILESO=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1Nc1cccc(Cl)c1CO
InChIInChI=1S/C20H20ClNO9/c21-11-5-3-7-13(10(11)8-23)22-12-6-2-1-4-9(12)19(29)31-20-16(26)14(24)15(25)17(30-20)18(27)28/h1-7,14-17,20,22-26H,8H2,(H,27,28)/t14-,15-,16+,17-,20-/m0/s1
InChIKeyAJHQYJCHUXKKEZ-GHHWKCCRSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(beta-1-O-[N-(2-hydroxymethyl-3-chlorophenyl)-anthraniloyl]-D-glucupyranuronic acid) (CHEBI:169230) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[2-[3-chloro-2-(hydroxymethyl)anilino]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0060033HMDB
30778518ChemSpider