DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:59:12 UTC
Update Date	2025-03-21 18:05:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00060276
Frequency	52.0
Structure
Chemical Formula	C₁₃H₁₉N₄O₁₂P
Molecular Mass	454.0737
SMILES	Nc1c(C(=O)NC(CC(=O)O)C(=O)O)cnn1C1OC(COP(=O)(O)O)C(O)C1O
InChI Key	FJGOWMCTPALCRG-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	1,2-diols alpha amino acids amino acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives monoalkyl phosphates monosaccharides n-acyl-alpha amino acids organic oxides organopnictogen compounds oxacyclic compounds primary amines pyrazole ribonucleosides and ribonucleotides pyrazoles 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 pentose-5-phosphate alpha-amino acid or derivatives carboxylic acid derivative pyrazole 1-ribofuranosylpyrazole organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound azole 1,2-diol 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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