Preferred Name | scopolamine | |
Synonyms |
alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester 6,7-Epoxytropine tropate (1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate scopine (-)-tropate (-)-hyoscine (-)-Hyoscine (-)-scopolamine Transderm-Scop 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate Hyoscine (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate scopolamine Scopolamine |
|
Definitions |
A tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. |
|
ID |
http://purl.obolibrary.org/obo/CHEBI_16794 |
|
alternative label |
alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester 6,7-Epoxytropine tropate (1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate scopine (-)-tropate (-)-hyoscine (-)-Hyoscine (-)-scopolamine Transderm-Scop 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate Hyoscine (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate scopolamine Scopolamine |
|
charge |
0 |
|
database_cross_reference |
KEGG:D00138 CAS:51-34-3 Reaxys:91904 Wikipedia:Scopolamine PMID:23334071 DrugBank:DB00747 PMID:11718188 KEGG:C01851 KNApSAcK:C00002292 HMDB:HMDB0003573 MetaCyc:SCOPOLAMINE |
|
definition |
A tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. |
|
formula |
C17H21NO4 |
|
has functional parent | ||
has role |
http://purl.obolibrary.org/obo/CHEBI_50513 http://purl.obolibrary.org/obo/CHEBI_53784 http://purl.obolibrary.org/obo/CHEBI_48876 http://purl.obolibrary.org/obo/CHEBI_50919 |
|
has_alternative_id |
CHEBI:15066 CHEBI:26610 CHEBI:9056 |
|
has_exact_synonym |
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate scopolamine Scopolamine |
|
has_obo_namespace |
chebi_ontology |
|
has_related_synonym |
alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester 6,7-Epoxytropine tropate (1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate scopine (-)-tropate (-)-hyoscine (-)-Hyoscine (-)-scopolamine Transderm-Scop 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate Hyoscine |
|
has_RxCUI |
9601 |
|
id |
CHEBI:16794 |
|
in_subset | ||
inchi |
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 |
|
inchikey |
STECJAGHUSJQJN-FWXGHANASA-N |
|
is conjugate base of | ||
label |
scopolamine |
|
mass |
303.35290 |
|
monoisotopicmass |
303.14706 |
|
notation |
CHEBI:16794 |
|
prefLabel |
scopolamine |
|
smiles |
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |
|
subClassOf |
http://purl.obolibrary.org/obo/CHEBI_37332 http://purl.obolibrary.org/obo/CHEBI_32955 |