DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:40:10 UTC
Update Date	2025-03-25 00:46:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02156168
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₅N₂O₉P₂S+
Molecular Mass	495.0751
SMILES	Cc1c(CCOP(=O)(O)OP(=O)(O)O)sc[n+]1Cc1ccc(CCC(N)C(=O)O)cc1
InChI Key	BXIULIXLZPIIGA-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 alpha amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives monoalkyl phosphates monoalkylamines monocarboxylic acids and derivatives organic cations organic oxides organonitrogen compounds organopnictogen compounds
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound alpha-amino acid or derivatives carboxylic acid derivative organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organic cation organoheterocyclic compound azole azacycle heteroaromatic compound organic pyrophosphate 4,5-disubstituted 1,3-thiazole monocarboxylic acid or derivatives phosphoric acid ester monoalkyl phosphate hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound thiazole organic phosphoric acid derivative alkyl phosphate organooxygen compound

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