DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:11:14 UTC
Update Date	2025-03-25 00:57:51 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02227144
Frequency	0.5
Structure
Chemical Formula	C₃₉H₆₃NO₁₇
Molecular Mass	817.4096
SMILES	CC(CCC(=O)NCC(=O)O)C1CC(OC2OC(CO)C(O)C(O)C2O)CC2C3CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3C(O)CC12C
InChI Key	IQIXQJGEOTUFIM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	acyl glycines
Geometric Descriptor	aliphatic heteropolycyclic compounds
Alternative Parents	acetals alpha amino acids beta hydroxy acids and derivatives carbonyl compounds carboxylic acids colensane and clerodane diterpenoids cyclic alcohols and derivatives dicarboxylic acids and derivatives glucuronic acid derivatives hydrocarbon derivatives monosaccharides n-acyl amines o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes primary alcohols pyran carboxylic acids secondary alcohols secondary carboxylic acid amides
Substituents	fatty acyl carbonyl group carboxylic acid glucuronic acid or derivatives abietane diterpenoid fatty amide o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide aliphatic heteropolycyclic compound beta-hydroxy acid saccharide organic oxide acetal organonitrogen compound alpha-amino acid organopnictogen compound oxane primary alcohol organoheterocyclic compound alcohol pyran carboxylic acid or derivatives hydroxy acid cyclic alcohol carboxamide group n-acyl-amine n-acylglycine 20-norclerodane diterpenoid oxacycle secondary carboxylic acid amide clerodane diterpenoid organic oxygen compound pyran secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative organic nitrogen compound diterpenoid organooxygen compound

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