Structure Information
Structure

Compound Identification

SMILES

OC(C(O)C(O)=O)C(O)=O.CN1C[C@@H](CC2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O

InChIKey

InChIKey=QCBGTQHGJQLHSY-WVVAGBSPSA-N

Formula

C37H43N5O11

Mass

733.775

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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 - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Quinoline-3-carboxamide - Alpha-amino acid or derivatives - Quinoline - 3-alkylindole - 3-piperidinecarboxamide - Piperidinecarboxamide - Isoindole or derivatives - Indole or derivatives - Indole - Sugar acid - Short-chain hydroxy acid - Beta-hydroxy acid - N-alkylpiperazine - Aralkylamine - Alpha-hydroxy acid - Piperazine - Dicarboxylic acid or derivatives - 1,4-diazinane - Oxazolidinone - Monocyclic benzene moiety - Piperidine - Monosaccharide - Hydroxy acid - Fatty acid - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Oxazolidine - Orthocarboxylic acid derivative - Amino acid or derivatives - Carboxamide group - 1,2-diol - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Lactam - Oxacycle - Alkanolamine - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Alcohol - Amine - Organonitrogen compound - Organic oxygen 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

Not available

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