ChEBI
  Marvin  11291216062D          

 22 24  0  0  1  0            999 V2000
    7.8829   -4.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391   -5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404   -3.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8829   -5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -3.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8417   -2.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5636   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8417   -1.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854   -2.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5636   -1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854   -1.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -1.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -5.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 22  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4 12  1  6  0  0  0
  6  5  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 20  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <ID>
CHEBI:17041

> <NAME>
(S)-N-methylcoclaurine

> <DEFINITION>
The (S)-enantiomer of N-methylcoclaurine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11056; CHEBI:11057; CHEBI:18768; CHEBI:430

> <SYNONYM>
(S)-N-methylcoclaurine; (S)-N-Methylcoclaurine; (S)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol; (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol

> <IUPAC_NAME>
(1S)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <FORMULA>
C18H21NO3; C18H21NO3

> <MASS>
299.36420

> <MONOISOTOPIC_MASS>
299.15214

> <CHARGE>
0

> <SMILES>
COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O

> <INCHI>
InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1

> <INCHIKEY>
BOKVLBSSPUTWLV-INIZCTEOSA-N

> <CAS_REGISTRY_NUMBER>
3423-07-2

> <KEGG_COMPOUND_ACCESSION>
C05176

> <KNAPSACK_ACCESSION>
C00025268

$$$$