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CHEBI:168856 - {4,8-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-14-yl}oxidanesulfonic acid

ChEBI IDCHEBI:168856
ChEBI Name{4,8-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-14-yl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H22O9S
Net Charge0
Average Mass438.454
Monoisotopic Mass438.09845
SMILESCOc1cc2ccc1Oc1cc(ccc1O)C(O)CC(=O)CCCC2OS(=O)(=O)O
InChIInChI=1S/C20H22O9S/c1-27-20-10-13-6-8-18(20)28-19-9-12(5-7-15(19)22)16(23)11-14(21)3-2-4-17(13)29-30(24,25)26/h5-10,16-17,22-23H,2-4,11H2,1H3,(H,24,25,26)
InChIKeyBIRQPSIYIVPSPT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
{4,8-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-14-yl}oxidanesulfonic acid (CHEBI:168856) is a diarylheptanoid (CHEBI:78802)
IUPAC Name 
(4,8-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-14-yl) hydrogen sulate
Manual XrefsDatabases
HMDB0133431HMDB
74853288ChemSpider