DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:44 UTC
Update Date	2025-03-25 00:53:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02200688
Frequency	0.5
Structure
Chemical Formula	C₂₄H₂₀O₁₃
Molecular Mass	516.0904
SMILES	COc1ccc(C2Oc3c(c(=O)oc4cc(O)ccc34)C2=O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	VLEGJYLDLRXTDA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	coumarins and derivatives
Subclass	furanocoumarins
Direct Parent	angular furanocoumarins
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives lactones methoxybenzenes monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids pyranones and derivatives secondary alcohols vinylogous esters
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aryl alkyl ketone glucuronic acid or derivatives 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether 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 alcohol benzopyran pyran carboxylic acid or derivatives vinylogous ester heteroaromatic compound hydroxy acid methoxybenzene angular furanocoumarin oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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