ChEBI
  Marvin  02071112012D          

 22 25  0  0  1  0            999 V2000
   16.9197  -13.7280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9196  -15.5818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7239  -15.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7240  -13.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2746  -14.2424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2746  -15.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5602  -14.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7692  -14.6346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4713  -14.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0819  -14.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9069  -14.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6214  -15.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6214  -15.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3358  -13.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0503  -13.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3358  -14.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0503  -15.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7648  -14.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0503  -15.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7648  -16.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4792  -15.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4792  -15.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
 10  4  1  0  0  0  0
  5  7  1  1  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 16  1  0  0  0  0
 16 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <ID>
CHEBI:16794

> <NAME>
scopolamine

> <DEFINITION>
A tropane alkaloid that is the (S)-tropic acid ester of 6β,7β-epoxy-1αH,5αH-tropan-3α-ol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9056; CHEBI:15066; CHEBI:26610

> <SYNONYM>
scopolamine; Scopolamine; scopine (-)-tropate; Hyoscine; alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester; 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate; 6,7-Epoxytropine tropate; (1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate; (-)-Hyoscine; (-)-scopolamine; (-)-hyoscine

> <IUPAC_NAME>
(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

> <BRAND_NAME>
Transderm-Scop

> <FORMULA>
C17H21NO4

> <MASS>
303.35290

> <MONOISOTOPIC_MASS>
303.14706

> <CHARGE>
0

> <SMILES>
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1

> <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

> <CAS_REGISTRY_NUMBER>
51-34-3

> <REAXYS_REGISTRY_NUMBER>
91904

> <CHEMIDPLUS>
51-34-3

> <DRUGBANK_ACCESSION>
DB00747

> <KEGG_COMPOUND_ACCESSION>
C01851

> <KEGG_DRUG_ACCESSION>
D00138

> <KNAPSACK_ACCESSION>
C00002292

> <METACYC_ACCESSION>
SCOPOLAMINE

> <NIST_CHEMISTRY_WEBBOOK>
51-34-3

> <WIKIPEDIA_ACCESSION>
Scopolamine

> <PUBMED_CITATION>
11718188; 23334071

$$$$