CHEBI:190104 - Gomphrenol 3-methylether 4'-glucuronide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Gomphrenol 3-methylether 4'-glucuronide
ChEBI ID CHEBI:190104
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H20O13
Net Charge 0
Average Mass 504.400
Monoisotopic Mass 504.09039
InChI InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)
InChIKey QZRLCSNTKHSVAP-UHFFFAOYSA-N
SMILES O1C(C(O)C(O)C(O)C1OC2=CC=C(C=3OC=4C(=C(O)C=5OCOC5C4)C(=O)C3OC)C=C2)C(O)=O
Metabolite of Species Details
Brassica napus (NCBI:txid3708) Found in flower (BTO:0000469). See: MetaboLights Study
ChEBI Ontology
Outgoing Gomphrenol 3-methylether 4'-glucuronide (CHEBI:190104) is a β-D-glucosiduronic acid (CHEBI:15341)
Gomphrenol 3-methylether 4'-glucuronide (CHEBI:190104) is a flavonoids (CHEBI:72544)
IUPAC Name
3,4,5-trihydroxy-6-[4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid
Manual Xref Database
HMDB0038069 HMDB
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