Structure Information
Structure

Compound Identification

SMILES

CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1

InChIKey

InChIKey=ADYPXRFPBQGGAH-UMYZUSPBSA-N

Formula

C34H41N5O8S

Mass

679.79

Export to:

JSON SDF CSV

Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Alkaloids and derivatives

Class

Ergoline and derivatives

Subclass

Lysergic acids and derivatives

Intermediate Tree Nodes

Ergopeptines

Direct Parent

Ergotamines, dihydroergotamines, and derivatives

Alternative Parents

Molecular Framework

Not available

Substituents

Dihydroergotamine - Ergotamine - Hybrid peptide - Alpha-dipeptide - Lysergic acid amide - Indoloquinoline - Benzoquinoline - Quinoline-3-carboxamide - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Alpha-amino acid or derivatives - Quinoline - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - 3-piperidinecarboxamide - Piperidinecarboxamide - N-alkylpiperazine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Oxazolidinone - Piperazine - Piperidine - Pyrrolidine - Pyrrole - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary carboxylic acid amide - Sulfonyl - Oxazolidine - Alkanesulfonic acid - Heteroaromatic compound - Methanesulfonate - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary aliphatic amine - Carboxamide group - Orthocarboxylic acid derivative - Lactam - Alkanolamine - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organosulfur compound - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound

Description

This compound belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.

External Descriptors

CHEBI:59756 : methanesulfonate salt

Previous Back Next