DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:15:21 UTC
Update Date	2025-03-21 18:34:02 UTC
HMDB ID	HMDB0126143
Metabolite Identification
DeepMet ID	DMID00098898
Name	6-({16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Frequency	27.8
Structure
Chemical Formula	C₂₂H₁₈O₁₂
Molecular Mass	474.0798
SMILES	O=C1CCc2c1c(=O)oc1c3c(cc(OC4OC(C(=O)O)C(O)C(O)C4O)c21)OC1OC=CC31
InChI Key	FXSBPEABYHAKDJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	coumarins and derivatives
Subclass	furanocoumarins
Direct Parent	difurocoumarocyclopentenones
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans acetals angular furanocoumarins aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids coumarans dihydrofurans glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives lactones monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids pyranones and derivatives secondary alcohols
Substituents	difurocoumarocyclopentenone phenol ether carbonyl group carboxylic acid aryl alkyl ketone glucuronic acid or derivatives 1-benzopyran o-glucuronide monosaccharide carboxylic acid derivative pyran carboxylic acid ketone lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound pyranone oxane organoheterocyclic compound coumaran dihydrofuran alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol hydrocarbon derivative benzenoid organooxygen compound aryl ketone

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