Mrv0541 06091408392D          

 21 23  0  0  0  0            999 V2000
    6.4016   -0.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -1.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2595   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9740   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9740   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2595   -2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6872   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -0.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0421   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -0.8039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3808   -1.4332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  5  1  0  0  0  0
  2  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 13 20  1  1  0  0  0
 19 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:78734

> <NAME>
tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate

> <DEFINITION>
A tropane alkaloid that is (1R,5)-8-methyl-8-azabicyclo[3.2.1]octane substituted by a (3-hydroxy-2-phenylpropanoyl)oxy group at position 3.

> <STAR>
3

> <SYNONYM>
dl-Hyoscyamine

> <IUPAC_NAME>
(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate

> <FORMULA>
C17H23NO3

> <MASS>
289.36940

> <MONOISOTOPIC_MASS>
289.16779

> <CHARGE>
0

> <SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1

> <INCHI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

> <INCHIKEY>
RKUNBYITZUJHSG-SPUOUPEWSA-N

> <CAS_REGISTRY_NUMBER>
51-55-8

> <KEGG_COMPOUND_ACCESSION>
C01479

> <KEGG_DRUG_ACCESSION>
D00113

> <KNAPSACK_ACCESSION>
C00002277

$$$$