DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:24 UTC
Update Date	2025-03-25 00:56:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02218461
Frequency	0.5
Structure
Chemical Formula	C₂₄H₃₁N₃O₈S
Molecular Mass	521.1832
SMILES	CNc1ccc(S(=O)(=O)N(CC(=O)O)CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)cc1
InChI Key	YAQXBMPCNYCLIB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	phenylbutylamines
Direct Parent	phenylbutylamines
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acids amino acids aminosulfonyl compounds amphetamines and derivatives benzenesulfonamides benzenesulfonyl compounds carbamate esters carbonyl compounds carboxylic acids dialkyl ethers hydrocarbon derivatives monocarboxylic acids and derivatives organic carbonic acids and derivatives organic oxides organopnictogen compounds organosulfonamides oxacyclic compounds phenylalkylamines secondary alcohols secondary alkylarylamines tetrahydrofurans
Substituents	organosulfonic acid or derivatives carbonyl group ether carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative dialkyl ether organosulfonic acid amide organic oxide phenylbutylamine organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound amphetamine or derivatives benzenesulfonyl group alcohol carbonic acid derivative benzenesulfonamide aminosulfonyl compound tetrahydrofuran carbamic acid ester secondary amine secondary aliphatic/aromatic amine oxacycle monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives secondary alcohol phenylalkylamine hydrocarbon derivative organic nitrogen compound amine organooxygen compound

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