DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:36 UTC
Update Date	2025-03-25 00:50:38 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02182185
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₅NO₁₆
Molecular Mass	547.1173
SMILES	O=C(O)C1OC(Oc2oc3cc(O)cc(O)c3c(=O)c2NC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Key	MNGFZENXDSUBHA-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 1-hydroxy-4-unsubstituted benzenoids acetals amino acids benzenoids beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones coumarins and derivatives glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides organic oxides organopnictogen compounds oxacyclic compounds oxanes primary alcohols pyran carboxylic acids pyranones and derivatives secondary alcohols secondary alkylarylamines vinylogous acids vinylogous esters
Substituents	carbonyl group carboxylic acid 1-benzopyran amino acid or derivatives amino acid o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid organic oxide acetal chromone aromatic heteropolycyclic compound organonitrogen compound pyranone organopnictogen compound oxane primary alcohol organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives vinylogous ester heteroaromatic compound hydroxy acid 1-hydroxy-4-unsubstituted benzenoid secondary amine coumarin secondary aliphatic/aromatic amine oxacycle vinylogous acid monocarboxylic acid or derivatives pyran secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound amine

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