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Neuroscience Information Framework (NIF) Standard Ontology
Last uploaded:
February 10, 2018
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| Preferred Name | bromocriptine | |
| Synonyms |
bromocriptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione bromoergocriptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman 2-bromo-alpha-ergokryptine bromocriptinum (5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman 2-bromo-alpha-ergokryptin 2-bromo-alpha-ergocryptine bromocryptine Bromocriptine (5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_3181 |
|
| alternative label |
bromocriptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione bromoergocriptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman 2-bromo-alpha-ergokryptine bromocriptinum (5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman 2-bromo-alpha-ergokryptin 2-bromo-alpha-ergocryptine bromocryptine Bromocriptine (5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman
|
|
| charge |
0
|
|
| database_cross_reference |
Patent:DE1926045 DrugBank:DB01200 KEGG:C06856 CAS:25614-03-3 Wikipedia:Bromocriptine Beilstein:741357 KEGG:D03165 Patent:US3752814 Drug_Central:403 LINCS:LSM-6550
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|
| formula |
C32H40BrN5O5
|
|
| has characteristic |
http://purl.obolibrary.org/obo/CHEBI_51065 |
|
| has exact synonym |
Bromocriptine (5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman
|
|
| has parent hydride | ||
| has role |
http://purl.obolibrary.org/obo/CHEBI_51065 |
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
bromocriptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione bromoergocriptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman 2-bromo-alpha-ergokryptine bromocriptinum (5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman 2-bromo-alpha-ergokryptin 2-bromo-alpha-ergocryptine bromocryptine
|
|
| id |
CHEBI:3181
|
|
| in_subset | ||
| inchi |
InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
|
|
| inchikey |
OZVBMTJYIDMWIL-AYFBDAFISA-N
|
|
| label |
bromocriptine
|
|
| mass |
654.59470
|
|
| monoisotopicmass |
653.22128
|
|
| notation |
CHEBI:3181
|
|
| preferred label |
bromocriptine
|
|
| prefLabel |
bromocriptine
|
|
| smiles |
[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34
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| subClassOf |
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