DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:57:59 UTC
Update Date	2025-03-21 18:05:31 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00057365
Frequency	55.3
Structure
Chemical Formula	C₂₁H₂₂O₁₁
Molecular Mass	450.1162
SMILES	COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OC1OC(O)C(O)C(O)C1O
InChI Key	TYNPAQHPQJVBQG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glycosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-o-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones chromones flavanones hemiacetals hydrocarbon derivatives methoxybenzenes monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety ether aryl alkyl ketone 1-benzopyran flavanone flavan 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether ketone saccharide organic oxide acetal chromone aromatic heteropolycyclic compound chromane hemiacetal flavonoid-3p-o-glycoside oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene flavonoid o-glycoside oxacycle vinylogous acid organic oxygen compound anisole 7-hydroxyflavonoid secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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