DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:35 UTC
Update Date	2025-03-25 00:51:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02186670
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₉N₄O₁₂P
Molecular Mass	454.0737
SMILES	Nc1c(C(=O)NC(CC(=O)O)C(=O)O)ncn1C1C(COP(=O)(O)O)OC(O)C1O
InChI Key	RVBZAJVKXYJWMV-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 heteromonocyclic compounds
Alternative Parents	2-heteroaryl carboxamides alpha amino acids amino acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carbonylimidazoles carboxylic acids dicarboxylic acids and derivatives hemiacetals heteroaromatic compounds hydrocarbon derivatives imidazoles monoalkyl phosphates n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary amines secondary alcohols secondary carboxylic acid amides tetrahydrofurans vinylogous amides
Substituents	carbonyl group carboxylic acid aromatic heteromonocyclic compound pentose phosphate amino acid or derivatives amino acid alpha-amino acid or derivatives carboxylic acid derivative 2-heteroaryl carboxamide organic oxide imidazole organonitrogen compound alpha-amino acid organopnictogen compound hemiacetal imidazole-4-carbonyl group organoheterocyclic compound azole n-substituted imidazole n-acyl-alpha amino acid or derivatives alcohol vinylogous amide azacycle n-acyl-alpha-amino acid tetrahydrofuran heteroaromatic compound carboxamide group oxacycle secondary carboxylic acid amide phosphoric acid ester monoalkyl phosphate aspartic acid or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary amine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate

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