Marvin  12101215102D          

 13 13  0  0  0  0            999 V2000
   12.6696   -8.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9552   -9.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9552  -10.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6696  -10.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841  -10.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841   -9.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2407  -10.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2407   -8.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1169   -8.7621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8131   -9.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5275   -8.7803    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.1169   -7.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2420   -9.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
 11 13  1  0  0  0  0
M  CHG  1  11   1
M  END
> <ID>
CHEBI:71406

> <NAME>
(R)-adrenaline(1+)

> <DEFINITION>
An organic cation that is the conjugate acid of (R)-adrenaline, obtained by protonation of the amino group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
L-epinephrine(1+); L-epinephrine cation; (R)-adrenaline cation; (R)-adrenaline

> <IUPAC_NAME>
(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-N-methylethanaminium

> <FORMULA>
C9H14NO3

> <MASS>
184.21240

> <MONOISOTOPIC_MASS>
184.09682

> <CHARGE>
1

> <SMILES>
C[NH2+]C[C@H](O)c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1

> <INCHIKEY>
UCTWMZQNUQWSLP-VIFPVBQESA-O

> <METACYC_ACCESSION>
L-EPINEPHRINE

$$$$