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CHEBI:169571 - {4-[5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-hydroxy-6-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid

ChEBI IDCHEBI:169571
ChEBI Name{4-[5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-hydroxy-6-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28O9S
Net Charge0
Average Mass504.557
Monoisotopic Mass504.14540
SMILESCC(C)=CCc1cc(C2COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)cc(O)c1OS(=O)(=O)O
InChIInChI=1S/C25H28O9S/c1-13(2)5-7-15-9-16(10-21(28)24(15)34-35(30,31)32)18-12-33-25-17(8-6-14(3)4)19(26)11-20(27)22(25)23(18)29/h5-6,9-11,18,26-28H,7-8,12H2,1-4H3,(H,30,31,32)
InChIKeyJULMVUSAWWVLFC-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)
{4-[5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-hydroxy-6-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid (CHEBI:169571) is a isoflavanones (CHEBI:38741)
IUPAC Name 
[4-[5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-hydroxy-6-(3-methylbut-2-enyl)phenyl] hydrogen sulate
Manual XrefsDatabases
74853690ChemSpider
HMDB0134748HMDB