DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:04:24 UTC
Update Date	2025-03-21 18:28:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00072691
Frequency	41.1
Structure
Chemical Formula	C₁₃H₁₉N₂O₇P₂S+
Molecular Mass	409.0383
SMILES	Cc1c(CCOP(=O)(O)OP(=O)(O)O)sc[n+]1Cc1ccccc1N
InChI Key	VVAANUKDDYCRAH-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 azacyclic compounds benzene and substituted derivatives heteroaromatic compounds hydrocarbon derivatives monoalkyl phosphates organic cations organic oxides organooxygen compounds organopnictogen compounds primary amines
Substituents	monocyclic benzene moiety aromatic heteromonocyclic compound organic oxide organonitrogen compound organopnictogen compound organic cation organoheterocyclic compound azole azacycle heteroaromatic compound organic pyrophosphate 4,5-disubstituted 1,3-thiazole phosphoric acid ester monoalkyl phosphate hydrocarbon derivative benzenoid primary amine organic nitrogen compound thiazole organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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