DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:56 UTC
Update Date	2025-03-25 00:53:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02201165
Frequency	0.5
Structure
Chemical Formula	C₂₄H₂₄O₁₂
Molecular Mass	504.1268
SMILES	COc1cc(C=CC(=O)CC(=O)c2ccc(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)ccc1O
InChI Key	ZGNZBRSQLVPOTB-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 heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids acetals acryloyl compounds alkyl aryl ethers alkyl-phenylketones anisoles aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones carboxylic acids enones glucuronic acid derivatives hydrocarbon derivatives hydroxycinnamic acids methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carboxylic acid aryl alkyl ketone benzoyl o-glucuronide methoxyphenol monosaccharide alpha,beta-unsaturated ketone pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid acetal oxane organoheterocyclic compound alcohol methoxybenzene phenylketone anisole phenol hydrocarbon derivative acryloyl-group phenoxy compound alkyl-phenylketone aryl ketone carbonyl group ether aromatic heteromonocyclic compound 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative hydroxycinnamic acid or derivatives cinnamic acid or derivatives organic oxide enone pyran carboxylic acid or derivatives hydroxy acid hydroxycinnamic acid butyrophenone oxacycle monocarboxylic acid or derivatives pyran secondary alcohol benzenoid

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