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scopolamine

PropertiesImage
MNX_IDMNXM4105 Image of MNXM4105
referencechebi:16794
formulaC17H21NO4
global charge0
mol weight303.358
InChIKeySTECJAGHUSJQJN-FWXGHANASA-N
InChIInChI=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
SMILESCN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)C3=CC=CC=C3)C[C@H]1[C@@H]1O[C@@H]12
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM4105
SMILES (mnx)[CH3:1][N:18]1[C@@H:13]2[CH2:7][C@@H:11]([O:21][C:17]([C@H:12]([CH2:9][OH:19])[C:10]3=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]3)=[O:20])[CH2:8][C@H:14]1[C@H:16]1[C@@H:15]2[O:22]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:16794
chebi:16794
STECJAGHUSJQJN-FWXGHANASA-N 		scopolamine
(-)-Hyoscine
(-)-hyoscine
(-)-scopolamine
(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
(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
6,7-Epoxytropine tropate
6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate
Hyoscine
Scopolamine
Transderm-Scop
alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester
scopine (-)-tropate

sabiork.compound:5843
sabiorkM:5843
STECJAGHUSJQJN-FWXGHANASA-N 		Scopolamine

kegg.drug:D00138
keggD:D00138
STECJAGHUSJQJN-MSIGHWPWSA-N 		Scopolamine (INN)
Transderm scop (TN)
hmdb:HMDB0003573
STECJAGHUSJQJN-FWXGHANASA-N 		Scopolamine
(+)-Hyoscine
(+)-Scopolamine
(+/-)-Atropine
(+/-)-Hyoscyamine
(-)-Atropine
(-)-Hyoscine
(-)-Hyoscine hydrobromide
(-)-Hyoscyamine
(-)-Scopolamine
(-)-Scopolamine bromide
(-)-Scopolamine hydrobromide
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
(1S,3S,5R,6R,7S)-6,7-Epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
(1S,3S,5R,6R,7S)-6,7-Epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoic acid
(S)-(-)-Hyoscyamine
(S)-Atropine
1alphaH,5alphaH-Tropan-3alpha-yl (-)-tropate
6,7-Epoxytropine tropate
6,7-Epoxytropine tropic acid
6-b,7-b-Epoxy-3-a-tropanyl S-(-)-tropate
6-b,7-b-Epoxy-3-a-tropanyl S-(-)-tropic acid
6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate
6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropic acid
6-beta,7-beta-epoxy-3-alpha-tropanyl S-(-)-tropate
6-beta,7-beta-epoxy-3-alpha-tropanyl S-(-)-tropic acid
6beta,7beta-Epoxy-3alpha-tropanyl S-(-)-tropate
9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol (-)-tropate
Atrochin
Atropin
Atropine
Atropinum sulfuricum
Atropinum sulphuricum
Atroquin
Beldavrin
Buscopan
Cystospaz
Daturine
Duboisine
Epoxytropine tropate
Euscopol
Hydroscine hydrobromide
Hyosceine
Hyoscine
Hyoscine bromide
Hyoscine hydrobromide
Hyoscyamine
Hyoscyine hydrobromide
Hyosol
Hysco
Isopto hyoscine
Isoscopil
Kwells
L-Hyoscine hydrobromide
L-Hyoscyamin
L-Scopolamine-hydrobromide
Methscopolamine bromide
Norhyoscine
Oscine
Pamine
S-(-)-Tropate
SEE
Scop
Scopamin
Scopine (-)-tropate
Scopine (-)-tropic acid
Scopine tropate
Scopolamine bromide
Scopolamine hydrobromide
Scopolaminium bromide
Scopolammonium bromide
Tranaxine
Transderm-scop
Tropine (+/-)-tropate
Tropine tropate
a-(Hydroxymethyl)benzeneacetate 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester
a-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester
alpha-(Hydroxymethyl)benzeneacetate 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester
alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester
alpha-(hydroxymethyl)benzeneacetate 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester
alpha-(hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester
dl-Hyoscyamine
dl-Tropyl tropate
l-Atropine
l-Hyoscyamine
l-Scopolamine
l-Tropine tropate

kegg.compound:C01851
keggC:C01851
STECJAGHUSJQJN-MSIGHWPWSA-N 		Scopolamine
(-)-Hyoscine

seed.compound:cpd01274
seedM:cpd01274
STECJAGHUSJQJN-FWXGHANASA-N 		Scopolamine
(-)-Hyoscine
(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
beldavrin
hyoscine
hyosol
scopamin
scopolamine

CHEBI:61269
chebi:61269
STECJAGHUSJQJN-FWXGHANASA-O 		scopolamine(1+)
(-)-hyoscine cation
(-)-hyoscine(1+)
(-)-scopolamine cation
(-)-scopolamine(1+)
(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane
(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate(1+)
6,7-epoxytropine tropate(1+)
6-beta,7-beta-epoxy-3-alpha-tropanyl S-(-)-tropate(1+)
alpha-(hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester(1+)
hyoscine cation
scopolamine cation

metacyc.compound:SCOPOLAMINE
metacycM:SCOPOLAMINE
STECJAGHUSJQJN-FWXGHANASA-N 		scopolamine
(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
beldavrin
burundanga
devil's breath
hyoscine
hyosol
levo-duboisine
scopamin

hmdb:HMDB0014885
hmdb:HMDB03573
hmdb:HMDB14885
chebi:15066
chebi:26610
chebi:9056
keggC:M_C01851
keggD:M_D00138
seedM:M_cpd01274 		secondary/obsolete/fantasy identifier