DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:18:48 UTC
Update Date	2025-03-25 01:00:43 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02244309
Frequency	0.5
Structure
Chemical Formula	C₂₅H₄₇N₃O₇PS+
Molecular Mass	564.2867
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(C)C(C)(C)COP(=O)(O)OCC[N+](C)(C)C
InChI Key	WCQFDBBIOHSQMF-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic nitrogen compounds
Class	organonitrogen compounds
Subclass	quaternary ammonium salts
Direct Parent	phosphocholines
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	amines beta amino acids and derivatives carbonyl compounds carbothioic s-esters carboxylic acids and derivatives dialkyl phosphates fatty acyl thioesters hydrocarbon derivatives n-acyl amines organic cations organic oxides organic salts organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds tetraalkylammonium salts thioesters thiolactones
Substituents	fatty acyl aliphatic acyclic compound carbonyl group fatty amide organosulfur compound carboxylic acid derivative carbothioic s-ester organic oxide organopnictogen compound organic cation organic salt fatty acyl thioester thiolactone thiocarboxylic acid or derivatives sulfenyl compound tetraalkylammonium salt thiocarboxylic acid ester carboxamide group n-acyl-amine beta amino acid or derivatives phosphocholine secondary carboxylic acid amide dialkyl phosphate organic oxygen compound phosphoric acid ester hydrocarbon derivative organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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