DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:08:24 UTC
Update Date	2025-03-21 18:30:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00082372
Frequency	35.1
Structure
Chemical Formula	C₁₄H₂₃N₂O₈P₂S+
Molecular Mass	441.0645
SMILES	Cc1c(CCOP(=O)(O)OP(=O)(O)O)sc[n+]1Cc1ccc(CN(C)C)o1
InChI Key	MLNXEHLJKZJHJJ-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organic oxoanionic compounds
Subclass	organic pyrophosphates
Direct Parent	organic pyrophosphates
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	4,5-disubstituted thiazoles aralkylamines azacyclic compounds furans heteroaromatic compounds hydrocarbon derivatives monoalkyl phosphates organic cations organic oxides organooxygen compounds organopnictogen compounds oxacyclic compounds trialkylamines
Substituents	furan aromatic heteromonocyclic compound aralkylamine organic oxide organonitrogen compound organopnictogen compound organic cation tertiary amine organoheterocyclic compound azole azacycle heteroaromatic compound tertiary aliphatic amine organic pyrophosphate 4,5-disubstituted 1,3-thiazole oxacycle phosphoric acid ester monoalkyl phosphate hydrocarbon derivative organic nitrogen compound thiazole organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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