CHEBI:168580 - 3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid
ChEBI ID CHEBI:168580
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H24O10
Net Charge 0
Average Mass 436.413
Monoisotopic Mass 436.13695
InChI InChI=1S/C21H24O10/c1-9(2)4-5-10-8-11-6-7-12(22)29-16(11)19(28-3)17(10)30-21-15(25)13(23)14(24)18(31-21)20(26)27/h4,6-8,13-15,18,21,23-25H,5H2,1-3H3,(H,26,27)
InChIKey XLSYJPODJQVHCI-UHFFFAOYSA-N
SMILES O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2OC)C(O)C(O)C(O)C1C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid (CHEBI:168580) is a coumarins (CHEBI:23403)
3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid (CHEBI:168580) is a glycoside (CHEBI:24400)
IUPAC Name
3,4,5-trihydroxy-6-[8-methoxy-6-(3-methylbut-2-enyl)-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0128651 HMDB
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