DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:15 UTC
Update Date	2025-03-25 00:50:31 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02181406
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₇N₄O₉P
Molecular Mass	404.0733
SMILES	O=C(O)CNc1ccc2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2n1
InChI Key	OTTXPELFSMTSRP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	pentose phosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols 2-halopyridines alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives hydroxypyridines imidazoles imidazopyridines imidolactams monoalkyl phosphates monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds polyhalopyridines secondary alcohols secondary alkylarylamines tetrahydrofurans
Substituents	carbonyl group carboxylic acid pentose phosphate amino acid or derivatives amino acid polyhalopyridine pentose-5-phosphate alpha-amino acid or derivatives imidazopyridine carboxylic acid derivative organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound 2-halopyridine imidolactam organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol azacycle tetrahydrofuran heteroaromatic compound hydroxypyridine secondary amine secondary aliphatic/aromatic amine oxacycle monocarboxylic acid or derivatives pyridine phosphoric acid ester monoalkyl phosphate secondary alcohol hydrocarbon derivative organic nitrogen compound organic phosphoric acid derivative alkyl phosphate amine

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