Molecule

Ergotamine

AlkaPlorer ID: AK016254

Synonym: '', 'Ergotaminine'

IUPAC Name: None

Structure

SMILES: CN1C[C@H](C(O)=NC2(C)O[C@@]3(O)C4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)C=C2C3=CC=CC4=C3C(=C[NH2+]4)CC21

InChI: InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p+1/t21-,25?,26+,27?,32?,33+/m1/s1

InChIKey: XCGSFFUVFURLIX-UVWUFNMESA-O

Reference

NPASS: NPC116551

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Bos taurus	Bos	Bovidae	Artiodactyla	Mammalia	Chordata	Metazoa	Eukaryota
Bubalus bubalis	Bubalus	Bovidae	Artiodactyla	Mammalia	Chordata	Metazoa	Eukaryota
Bombyx mori	Bombyx	Bombycidae	Lepidoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Auricularia auricula-judae	Auricularia	Auriculariaceae	Auriculariales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Armillaria mellea	Armillaria	Physalacriaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Ganoderma japonicum	Ganoderma	Polyporaceae	Polyporales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Ophiocordyceps sinensis	Ophiocordyceps	Ophiocordycipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Agaricus bisporus	Agaricus	Agaricaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Claviceps purpurea	Claviceps	Clavicipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Tricholoma matsutake	Tricholoma	Tricholomataceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Phellinus igniarius	Phellinus	Hymenochaetaceae	Hymenochaetales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Calvatia fenzlii	Calvatia	Lycoperdaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Lentinula edodes	Lentinula	Omphalotaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Ganoderma lucidum	Ganoderma	Polyporaceae	Polyporales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Polyporus umbellatus	Polyporus	Polyporaceae	Polyporales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Chelidonium majus	Chelidonium	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 582.681

TPSA？: 122.52

MolLogP？: 1.746800000000001

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 8

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi