DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:37 UTC
Update Date	2025-03-25 00:50:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02179908
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₃NO₁₁
Molecular Mass	417.1271
SMILES	COc1cc(CC(N)C(=O)O)cc(O)c1OC1C(O)C(O)C(O)C(O)C1C(=O)O
InChI Key	VOLCFSFOLYPWSR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	phenylalanine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alkyl aryl ethers alpha amino acids anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids cyclitols and derivatives cyclohexanols dicarboxylic acids and derivatives hydrocarbon derivatives methoxybenzenes methoxylated amphetamines methoxyphenols monoalkylamines organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds phenylpropanoic acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid 3-phenylpropanoic-acid methoxyphenol 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether beta-hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives alcohol methoxylated amphetamine cyclohexanol cyclitol or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid cyclic alcohol methoxybenzene aromatic homomonocyclic compound phenylalanine or derivatives organic oxygen compound anisole secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound

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