DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:29 UTC
Update Date	2025-03-25 01:01:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02252785
Frequency	0.5
Structure
Chemical Formula	C₁₈H₁₉NO₈S
Molecular Mass	409.0831
SMILES	NC(CSc1cc(O)cc2c1CC(O)C(c1cc(O)c(O)c(O)c1)O2)C(=O)O
InChI Key	OCJPOPSFQLMGKZ-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers alkylarylthioethers alpha amino acids benzene and substituted derivatives carbonyl compounds carboxylic acids cysteine and derivatives flavan-3-ols hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds pyrogallols and derivatives secondary alcohols sulfenyl compounds thiophenol ethers thiophenols
Substituents	monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid 1-benzopyran flavan 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives alkyl aryl ether alkylarylthioether organosulfur compound carboxylic acid derivative aryl thioether organic oxide thiophenol aromatic heteropolycyclic compound thiophenol ether organonitrogen compound alpha-amino acid organopnictogen compound chromane flavan-3-ol organoheterocyclic compound alcohol benzopyran pyrogallol derivative sulfenyl compound benzenetriol 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle monocarboxylic acid or derivatives organic oxygen compound thioether cysteine or derivatives 7-hydroxyflavonoid secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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