DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:31 UTC
Update Date	2025-03-25 01:01:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02252849
Frequency	0.5
Structure
Chemical Formula	C₂₀H₃₃N₃O₁₁P+
Molecular Mass	522.1847
SMILES	NC(CCCC[n+]1cc(CCC(N)C(=O)O)cc(C2OC(COP(=O)(O)O)C(O)C2O)c1)C(=O)O
InChI Key	XEUADFBKKLUDQC-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	1,2-diols alpha amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkyl ethers dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids hydroxypyridines medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkyl phosphates monoalkylamines monosaccharides organic cations organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds polyhalopyridines secondary alcohols tetrahydrofurans
Substituents	fatty acyl carbonyl group ether carboxylic acid aromatic heteromonocyclic compound pentose phosphate polyhalopyridine pentose-5-phosphate fatty acid alpha-amino acid or derivatives carboxylic acid derivative medium-chain hydroxy acid dialkyl ether organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid organic cation organoheterocyclic compound 1,2-diol alcohol azacycle tetrahydrofuran heteroaromatic compound hydroxypyridine oxacycle pyridine phosphoric acid ester monoalkyl phosphate secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate

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