DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:21:34 UTC
Update Date	2025-03-21 18:37:07 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00114134
Frequency	23.2
Structure
Chemical Formula	C₂₇H₃₁ClN₄O₅
Molecular Mass	526.1983
SMILES	COc1cc(Cl)ccc1C1(Cn2ccnc2)OCC(COc2ccc(N3CCN(C(C)=O)CC3)cc2)O1
InChI Key	PGVFYNASWLPJCT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	diazinanes
Subclass	piperazines
Direct Parent	phenylpiperazines
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,3-dioxolanes acetamides alkyl aryl ethers amino acids and derivatives aminophenyl ethers aniline and substituted anilines anisoles aryl chlorides azacyclic compounds carbonyl compounds carboxylic acids and derivatives chlorobenzenes dialkylarylamines heteroaromatic compounds hydrocarbon derivatives imidazoles ketals methoxybenzenes n-arylpiperazines n-substituted imidazoles organic oxides organochlorides organopnictogen compounds oxacyclic compounds phenoxy compounds tertiary carboxylic acid amides
Substituents	phenol ether monocyclic benzene moiety amino acid or derivatives organochloride acetal ketal organonitrogen compound aminophenyl ether acetamide aryl chloride chlorobenzene azacycle heteroaromatic compound methoxybenzene aryl halide phenylpiperazine anisole hydrocarbon derivative halobenzene phenoxy compound amine meta-dioxolane carbonyl group ether aromatic heteromonocyclic compound alkyl aryl ether carboxylic acid derivative organohalogen compound organic oxide imidazole tertiary aliphatic/aromatic amine tertiary carboxylic acid amide organopnictogen compound dialkylarylamine tertiary amine azole n-substituted imidazole aniline or substituted anilines carboxamide group oxacycle organic oxygen compound benzenoid organic nitrogen compound n-arylpiperazine organooxygen compound

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