DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:52 UTC
Update Date	2025-03-25 00:53:38 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02201006
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₈N₂O₇
Molecular Mass	396.1897
SMILES	COc1cc(CC2COC(=O)C2(O)CNCCCCC(N)C(=O)O)ccc1O
InChI Key	VJKHPMQBSAVSLD-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	phenols
Subclass	methoxyphenols
Direct Parent	methoxyphenols
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alkyl aryl ethers alpha amino acids amino acids amino fatty acids anisoles carbonyl compounds carboxylic acid esters carboxylic acids dialkylamines dicarboxylic acids and derivatives gamma butyrolactones heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives methoxybenzenes monoalkylamines organic oxides organopnictogen compounds oxacyclic compounds phenoxy compounds tertiary alcohols tetrahydrofurans
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid heterocyclic fatty acid 1-hydroxy-2-unsubstituted benzenoid methoxyphenol fatty acid alpha-amino acid or derivatives alkyl aryl ether carboxylic acid derivative medium-chain hydroxy acid lactone organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid organoheterocyclic compound alcohol secondary aliphatic amine tetrahydrofuran secondary amine amino fatty acid methoxybenzene gamma butyrolactone oxacycle tertiary alcohol organic oxygen compound anisole carboxylic acid ester dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound amine

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