Marvin  03100614512D          

 12 12  0  0  1  0            999 V2000
    0.2954    0.5294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0099    0.1169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0099   -0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    0.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  1  0  0  0
  7  1  1  0  0  0  0
  2  3  1  1  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <ID>
CHEBI:15407

> <NAME>
(-)-ephedrine

> <DEFINITION>
A  phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4801; CHEBI:10776; CHEBI:18483; CHEBI:132176

> <SYNONYM>
L-erythro-2-(methylamino)-1-phenylpropan-1-ol; l-ephedrine; L-Ephedrine; L(-)-ephedrine; Ephedrine; (1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane; (-)-Ephedrine

> <IUPAC_NAME>
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol

> <FORMULA>
C10H15NO; C10H15NO

> <MASS>
165.23220

> <MONOISOTOPIC_MASS>
165.11536

> <CHARGE>
0

> <SMILES>
CN[C@@H](C)[C@H](O)c1ccccc1

> <INCHI>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1

> <INCHIKEY>
KWGRBVOPPLSCSI-WPRPVWTQSA-N

> <CAS_REGISTRY_NUMBER>
299-42-3

> <GMELIN_REGISTRY_NUMBER>
261389

> <REAXYS_REGISTRY_NUMBER>
2208730

> <CHEMIDPLUS>
299-42-3

> <DRUGBANK_ACCESSION>
DB01364

> <KEGG_COMPOUND_ACCESSION>
C01575

> <KEGG_DRUG_ACCESSION>
D00124

> <KNAPSACK_ACCESSION>
C00001409

> <NIST_CHEMISTRY_WEBBOOK>
299-42-3

> <WIKIPEDIA_ACCESSION>
Ephedrine

> <PUBMED_CITATION>
13359219; 13809594; 21465337; 25660335; 27662264; 27846433

$$$$