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
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
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Superclass
Alkaloids and derivatives
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Class
Ergoline and derivatives
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Subclass
Lysergic acids and derivatives
- Level 5 Ergopeptines
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Subclass
Lysergic acids and derivatives
-
Class
Ergoline and derivatives
-
Superclass
Alkaloids and derivatives
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
Hybrid peptides Dipeptides Lysergamides Indoloquinolines Benzoquinolines Quinoline-3-carboxamides N-acyl-alpha amino acids and derivatives Pyrroloquinolines 3-alkylindoles Piperidinecarboxamides Isoindoles and derivatives Aralkylamines N-alkylpiperazines Oxazolidinones Benzene and substituted derivatives Pyrrolidines Pyrroles Organosulfonic acids Alkanesulfonic acids Methanesulfonates Tertiary carboxylic acid amides Heteroaromatic compounds Sulfonyls Orthocarboxylic acid derivatives Trialkylamines Lactams Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Alkanolamines Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
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