Ketcher 11251910102D 1   1.00000     0.00000     0

 12 12  0     1  0            999 V2000
   10.8202   -6.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6861   -7.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5521   -6.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5521   -5.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6861   -5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202   -5.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541   -7.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541   -5.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4181   -5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2841   -5.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1501   -5.2663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4181   -4.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  9  4  1  0     0  0
  6  5  1  0     0  0
  8  6  1  0     0  0
 10  9  1  0     0  0
  9 12  1  1     0  0
 11 10  1  0     0  0
M  CHG  1  11   1
M  END
> <ID>
CHEBI:72587

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

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

> <STAR>
3

> <SYNONYM>
(R)-noradrenalinium(1+); (R)-noradrenalinium cation; (R)-noradrenaline cation; (R)-noradrenaline

> <IUPAC_NAME>
(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethanaminium

> <FORMULA>
C8H12NO3

> <MASS>
170.187

> <MONOISOTOPIC_MASS>
170.08117

> <CHARGE>
1

> <SMILES>
C=1(C=CC(=CC1O)[C@H](C[NH3+])O)O

> <INCHI>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1

> <INCHIKEY>
SFLSHLFXELFNJZ-QMMMGPOBSA-O

> <PDBECHEM_ACCESSION>
E5E

$$$$