DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:37:18 UTC
Update Date	2025-03-25 00:45:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02149474
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₂N₂O₁₁P+
Molecular Mass	449.0956
SMILES	O=C(O)CCC(NC(=O)c1cc[n+](C2COC(COP(=O)(O)O)C2O)cc1)C(=O)O
InChI Key	OCKXXSGDJYAFDA-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	pentose phosphates
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkyl ethers dicarboxylic acids and derivatives glutamic acid and derivatives heteroaromatic compounds hydrocarbon derivatives hydroxypyridines monoalkyl phosphates monosaccharides n-acyl-alpha amino acids organic cations organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds pyridinecarboxylic acids and derivatives secondary alcohols secondary carboxylic acid amides tetrahydrofurans
Substituents	pyridine carboxylic acid or derivatives carbonyl group ether carboxylic acid aromatic heteromonocyclic compound pentose phosphate pentose-5-phosphate alpha-amino acid or derivatives carboxylic acid derivative dialkyl ether organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organic cation organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol azacycle n-acyl-alpha-amino acid tetrahydrofuran heteroaromatic compound hydroxypyridine glutamic acid or derivatives carboxamide group oxacycle secondary carboxylic acid amide pyridine phosphoric acid ester monoalkyl phosphate secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative organic nitrogen compound organic phosphoric acid derivative alkyl phosphate

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