DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:43 UTC
Update Date	2025-03-25 00:53:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02200630
Frequency	0.5
Structure
Chemical Formula	C₁₈H₁₉NO₅S
Molecular Mass	361.0984
SMILES	COc1ccc(C2CC(=O)c3c(cc(O)cc3SCCN)O2)cc1O
InChI Key	KITQQNIKWUXNAL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	o-methylated flavonoids
Direct Parent	4'-o-methylated flavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers alkylarylthioethers anisoles aryl alkyl ketones chromones flavanones hydrocarbon derivatives methoxybenzenes methoxyphenols monoalkylamines organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds phenoxy compounds sulfenyl compounds thiophenol ethers thiophenols vinylogous thioesters
Substituents	phenol ether monocyclic benzene moiety ether aryl alkyl ketone 1-benzopyran flavanone flavan 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alkyl aryl ether alkylarylthioether organosulfur compound aryl thioether ketone organic oxide thiophenol chromone aromatic heteropolycyclic compound thiophenol ether organonitrogen compound organopnictogen compound chromane organoheterocyclic compound vinylogous thioester benzopyran sulfenyl compound 1-hydroxy-4-unsubstituted benzenoid methoxybenzene 3'-hydroxyflavonoid oxacycle organic oxygen compound thioether anisole 7-hydroxyflavonoid 4p-methoxyflavonoid-skeleton phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound aryl ketone

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