EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169412 - [3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid

ChEBI IDCHEBI:169412
ChEBI Name[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H14O11S
Net Charge0
Average Mass402.333
Monoisotopic Mass402.02568
SMILESO=S(=O)(O)OC1c2c(O)cc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
InChIInChI=1S/C15H14O11S/c16-6-3-7(17)11-10(4-6)25-14(13(21)15(11)26-27(22,23)24)5-1-8(18)12(20)9(19)2-5/h1-4,13-21H,(H,22,23,24)
InChIKeyRKXMJCKOFCWDDX-UHFFFAOYSA-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)
[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid (CHEBI:169412) is a catechin (CHEBI:23053)
IUPAC Name 
[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl] hydrogen sulate
Manual XrefsDatabases
HMDB0136105HMDB