DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:20:18 UTC
Update Date	2025-03-21 18:36:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00111086
Frequency	24.0
Structure
Chemical Formula	C₁₃H₂₁N₄O₁₂P
Molecular Mass	456.0894
SMILES	Nc1c(C(O)NC(CC(=O)O)C(=O)O)ncn1C1OC(COP(=O)(O)O)C(O)C1O
InChI Key	DBTCAOWYXFKSCK-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 alkanolamines alpha amino acids amino acids aromatic alcohols aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids dialkylamines dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazole ribonucleosides and ribonucleotides imidazoles monoalkyl phosphates monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary amines secondary alcohols tetrahydrofurans
Substituents	aromatic alcohol imidazole ribonucleoside 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 organic oxide imidazole organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound alkanolamine azole 1,2-diol n-substituted imidazole alcohol secondary aliphatic amine azacycle tetrahydrofuran heteroaromatic compound secondary amine oxacycle 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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