Preferred Name |
ergotamine |
|
Synonyms |
(5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman Gynergen 12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione Ergotamin ergotamina (5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione ergotaminum ergotamine 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione |
|
Definitions |
A peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. |
|
ID |
http://purl.obolibrary.org/obo/CHEBI_64318 |
|
charge |
0 |
|
database_cross_reference |
PMID:9032799 PMID:32310413 PMID:22444161 PMID:24035295 Wikipedia:Ergotamine Reaxys:78890 PMID:23519210 PMID:22441761 PMID:11386387 KNApSAcK:C00001724 PMID:22417229 PMID:12525272 PMID:21878097 PDBeChem:ERM KEGG:C07544 HMDB:HMDB0014834 PMID:23243949 Chemspider:7930 PMID:21181611 PMID:22347148 PMID:21512122 PMID:23519215 DrugBank:DB00696 PMID:29398112 PMID:31570294 PMID:8825693 PMID:29168165 CAS:113-15-5 KEGG:D07906 PMID:9009470 Drug_Central:1043 PMID:10560569 PMID:22414189 PMID:22446707 PMID:12463275 PMID:10611116 PMID:28716900 Beilstein:78890 PMID:12558771 PMID:21879189 |
|
definition |
A peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. |
|
formula |
C33H35N5O5 |
|
has role |
http://purl.obolibrary.org/obo/CHEBI_25442 http://purl.obolibrary.org/obo/CHEBI_35569 http://purl.obolibrary.org/obo/CHEBI_35941 http://purl.obolibrary.org/obo/CHEBI_35481 |
|
has_exact_synonym |
(5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman |
|
has_obo_namespace |
chebi_ontology |
|
has_related_synonym |
Gynergen 12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione Ergotamin ergotamina (5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione ergotaminum ergotamine 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione |
|
id |
CHEBI:64318 |
|
in_subset | ||
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)/t21-,25-,26+,27+,32-,33+/m1/s1 |
|
inchikey |
XCGSFFUVFURLIX-VFGNJEKYSA-N |
|
is conjugate base of | ||
label |
ergotamine |
|
mass |
581.673 |
|
monoisotopicmass |
581.26382 |
|
notation |
CHEBI:64318 |
|
prefLabel |
ergotamine |
|
smiles |
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O |
|
treeView | ||
subClassOf |