DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:35 UTC
Update Date	2025-03-25 00:56:51 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02221208
Frequency	0.5
Structure
Chemical Formula	C₁₈H₁₅NO₁₁
Molecular Mass	421.0645
SMILES	O=C(O)C1OC(Oc2cc3oc(=O)c4cc(O)ccc4c3[nH]c2=O)C(O)C(O)C1O
InChI Key	PPGDKKNLFOZCMN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans 2-halopyridines acetals azacyclic compounds benzenoids beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives hydroxypyridines isocoumarins and derivatives lactams lactones monocarboxylic acids and derivatives monosaccharides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes polyhalopyridines pyran carboxylic acids pyranones and derivatives pyranopyridines pyridinones secondary alcohols
Substituents	carbonyl group lactam carboxylic acid polyhalopyridine o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid lactone 1-o-glucuronide beta-hydroxy acid organic oxide acetal aromatic heteropolycyclic compound organonitrogen compound pyranone organopnictogen compound 2-halopyridine oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives azacycle heteroaromatic compound hydroxypyridine hydroxy acid isocoumarin oxacycle monocarboxylic acid or derivatives pyridine pyran 2-benzopyran secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound pyranopyridine pyridinone

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