CHEBI:191686 - Neoisoliquiritin

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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 Neoisoliquiritin
ChEBI ID CHEBI:191686
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H22O9
Net Charge 0
Average Mass 418.398
Monoisotopic Mass 418.12638
InChI InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
InChIKey XQWFHGOIUZFQPJ-LXGDFETPSA-N
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
ChEBI Ontology
Outgoing Neoisoliquiritin (CHEBI:191686) is a flavonoids (CHEBI:72544)
Neoisoliquiritin (CHEBI:191686) is a glycoside (CHEBI:24400)
IUPAC Name
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Manual Xref Database
24534123 ChemSpider
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Registry Number Type Source
59122-93-9 CAS Registry Number ChemIDplus