DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:21:17 UTC
Update Date	2025-03-25 01:01:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02250049
Frequency	0.5
Structure
Chemical Formula	C₂₆H₄₆NO₄+
Molecular Mass	436.3421
SMILES	C[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChI Key	JKIWGHJZXQGLFA-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic nitrogen compounds
Class	organonitrogen compounds
Subclass	quaternary ammonium salts
Direct Parent	acyl cholines
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids amines benzene and substituted derivatives carbonyl compounds carboxylic acid esters fatty acid esters hydrocarbon derivatives monocarboxylic acids and derivatives organic cations organic oxides organic salts organopnictogen compounds resorcinols tetraalkylammonium salts
Substituents	fatty acyl monocyclic benzene moiety carbonyl group 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative resorcinol organic oxide organopnictogen compound organic cation organic salt tetraalkylammonium salt 1-hydroxy-4-unsubstituted benzenoid aromatic homomonocyclic compound fatty acid ester monocarboxylic acid or derivatives organic oxygen compound carboxylic acid ester acyl choline phenol hydrocarbon derivative benzenoid amine organooxygen compound

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