Marvin  04280610072D          

 12 12  0  0  0  0            999 V2000
    0.2230    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    2.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4914   -0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  1  5  2  0  0  0  0
  5  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5 11  1  0  0  0  0
 11  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <ID>
CHEBI:8093

> <NAME>
phenylephrine

> <DEFINITION>
A member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring.

> <STAR>
3

> <SYNONYM>
R(-)-Phenylephrine; Phenylephrine; l-(3-Hydroxyphenyl)-N-methylethanolamine; Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-; Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-; Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-; (-)-m-hydroxy-alpha-(methylaminomethyl)benzyl alcohol

> <IUPAC_NAME>
3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol

> <INN>
phenylephrinum; phenylephrine; fenilefrina

> <FORMULA>
C9H13NO2

> <MASS>
167.20500

> <MONOISOTOPIC_MASS>
167.09463

> <CHARGE>
0

> <SMILES>
CNC[C@H](O)c1cccc(O)c1

> <INCHI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

> <INCHIKEY>
SONNWYBIRXJNDC-VIFPVBQESA-N

> <CAS_REGISTRY_NUMBER>
59-42-7

> <REAXYS_REGISTRY_NUMBER>
3198815

> <CHEMIDPLUS>
59-42-7

> <DRUGBANK_ACCESSION>
DB00388

> <KEGG_COMPOUND_ACCESSION>
C07441

> <KEGG_DRUG_ACCESSION>
D08365

> <LINCS_ACCESSION>
LSM-15380

> <NIST_CHEMISTRY_WEBBOOK>
59-42-7

> <WIKIPEDIA_ACCESSION>
Phenylephrine

> <PUBMED_CITATION>
10100801; 11064374; 11528305; 12172708; 15492464; 15522277; 15686119; 19372348; 19427353; 24588024; 25719378; 25902390; 26143019; 26428281; 26513673; 26597497; 26709790; 26873547; 26928367; 26991619; 26992790; 27020488; 27117950; 27164015; 27249899; 27288620; 28166217; 7516005; 7879981; 8763311; 8853328

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