DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:47 UTC
Update Date	2025-03-25 00:56:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02221670
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₅N₂O₁₂P
Molecular Mass	492.1145
SMILES	O=C(O)CCC(NC(=O)c1ccc(NCC2OC(COP(=O)(O)O)C(O)C2O)cc1)C(=O)O
InChI Key	IXPUDCAWGXXFKH-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 benzoyl derivatives carbonyl compounds carboxylic acids dialkyl ethers dicarboxylic acids and derivatives glutamic acid and derivatives hippuric acids and derivatives hydrocarbon derivatives monoalkyl phosphates monosaccharides n-acyl-alpha amino acids organic oxides organopnictogen compounds oxacyclic compounds phenylalkylamines secondary alcohols secondary alkylarylamines secondary carboxylic acid amides tetrahydrofurans
Substituents	monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound pentose phosphate amino acid or derivatives amino acid benzoyl pentose-5-phosphate alpha-amino acid or derivatives carboxylic acid derivative dialkyl ether benzamide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound 1,2-diol n-acyl-alpha amino acid or derivatives alcohol n-acyl-alpha-amino acid tetrahydrofuran hippuric acid or derivatives benzoic acid or derivatives glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine oxacycle secondary carboxylic acid amide phosphoric acid ester monoalkyl phosphate secondary alcohol dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate

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