DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:01 UTC
Update Date	2025-03-25 00:50:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02180831
Frequency	0.5
Structure
Chemical Formula	C₂₃H₂₇N₆O₁₂P
Molecular Mass	610.1425
SMILES	O=C(O)CCC(NC(=O)c1ccc(NCc2cnc3c(ncn3C3OC(COP(=O)(O)O)C(O)C3O)n2)cc1)C(=O)O
InChI Key	HTIQKYQAFNOUQL-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 alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamic acid and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidazoles imidazopyrazines monoalkyl phosphates monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds phenylalkylamines pyrazines secondary alcohols secondary alkylarylamines secondary carboxylic acid amides tetrahydrofurans
Substituents	monocyclic benzene moiety carboxylic acid imidazopyrazine amino acid or derivatives benzoyl pentose-5-phosphate alpha-amino acid or derivatives organonitrogen compound alpha-amino acid organoheterocyclic compound 1,2-diol n-acyl-alpha amino acid or derivatives alcohol azacycle n-acyl-alpha-amino acid heteroaromatic compound glutamic acid or derivatives secondary aliphatic/aromatic amine secondary carboxylic acid amide monoalkyl phosphate dicarboxylic acid or derivatives hydrocarbon derivative amine carbonyl group pentose phosphate amino acid carboxylic acid derivative benzamide organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound azole n-substituted imidazole tetrahydrofuran hippuric acid or derivatives benzoic acid or derivatives secondary amine carboxamide group oxacycle phosphoric acid ester pyrazine secondary alcohol phenylalkylamine benzenoid organic nitrogen compound organic phosphoric acid derivative alkyl phosphate

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