Structure Information
Structure

Compound Identification

SMILES

C[C@H](CCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OS(O)(=O)=O)[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O)C(=O)NCCCCNC(=O)C(CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OS(O)(=O)=O)[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OS(O)(=O)=O)[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OS(O)(=O)=O)[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O

InChIKey

InChIKey=JETCSXCNZPBDGD-GPEAFHFJSA-N

Formula

C112H188N6O54S12

Mass

2867.44

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Subclass

Bile acids, alcohols and derivatives

Intermediate Tree Nodes

Not available

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Molecular Framework

Aliphatic homopolycyclic compounds

Substituents

Glycinated bile acid - Sulfated steroid skeleton - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Fatty acyl - Sulfuric acid ester - Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Fatty amide - N-acyl-amine - Organic sulfuric acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aliphatic homopolycyclic compound

Description

This compound belongs to the class of organic compounds known as glycinated bile acids and derivatives. These are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

External Descriptors

Not available

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