DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:30:02 UTC
Update Date	2025-03-21 18:41:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00134125
Frequency	18.8
Structure
Chemical Formula	C₂₁H₂₂O₁₁
Molecular Mass	450.1162
SMILES	O=C(O)C1OC(O)C(Oc2ccc(C3Oc4cc(O)cc(O)c4CC3O)cc2)C(O)C1O
InChI Key	RDQIICWOINGQIS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	hydroxyflavonoids
Direct Parent	3-hydroxyflavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 5-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavan-3-ols glucuronic acid derivatives hemiacetals hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran flavan 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid beta-hydroxy acid saccharide organic oxide aromatic heteropolycyclic compound chromane hemiacetal oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran 7-hydroxyflavonoid secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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