ChEBI
  Marvin  09070516332D          

 22 24  0  0  1  0            999 V2000
    5.8808   -3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -3.9424    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3193   -3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615   -3.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386   -3.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -5.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -5.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -6.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -6.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -6.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -2.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4846   -2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423   -3.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7864   -3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   -3.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7499   -3.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1518   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   -2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -2.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
 15  5  1  6  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 19 13  1  0  0  0  0
 13 20  1  1  0  0  0
 15 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
 19 18  1  0  0  0  0
 18 21  1  1  0  0  0
 22 20  1  0  0  0  0
M  END
> <ID>
CHEBI:15645

> <NAME>
(6S)-6-hydroxyhyoscyamine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10930; CHEBI:258; CHEBI:18611; CHEBI:10929

> <SYNONYM>
(6S)-Hydroxyhyoscyamine; (6S)-hydroxyhyoscyamine; (6S)-6-Hydroxyhyoscyamine; (6S)-6-hydroxyhyoscyamine; (3S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate

> <IUPAC_NAME>
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate

> <FORMULA>
C17H23NO4

> <MASS>
305.36886

> <MONOISOTOPIC_MASS>
305.16271

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14?,15+,16-/m0/s1

> <INCHIKEY>
WTQYWNWRJNXDEG-VXUTWAGNSA-N

> <KEGG_COMPOUND_ACCESSION>
C03325

$$$$