DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:03:04 UTC
Update Date	2025-03-25 00:54:44 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02208289
Frequency	0.5
Structure
Chemical Formula	C₃₂H₅₃NO₁₃S
Molecular Mass	691.3238
SMILES	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(OC5OC(COS(=O)(=O)O)C(O)C(O)C5O)CCC4(C)C3C(O)CC12C
InChI Key	DJMPSOPWPUABIC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lipids and lipid-like molecules
Class	steroids and steroid derivatives
Subclass	steroidal glycosides
Direct Parent	steroidal glycosides
Geometric Descriptor	aliphatic heteropolycyclic compounds
Alternative Parents	11-hydroxysteroids acetals acyl glycines alkyl sulfates alpha amino acids bile acids, alcohols and derivatives carbonyl compounds carboxylic acids cyclic alcohols and derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes secondary alcohols secondary carboxylic acid amides sulfuric acid monoesters
Substituents	fatty acyl sulfuric acid monoester carbonyl group carboxylic acid steroidal glycoside fatty amide monosaccharide alpha-amino acid or derivatives carboxylic acid derivative bile acid, alcohol, or derivatives aliphatic heteropolycyclic compound saccharide organic oxide acetal alkyl sulfate organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol organic sulfuric acid or derivatives n-acyl-alpha-amino acid hydroxysteroid cyclic alcohol carboxamide group n-acyl-amine n-acylglycine oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound secondary alcohol sulfate-ester hydrocarbon derivative 11-hydroxysteroid organic nitrogen compound sulfuric acid ester organooxygen compound

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