ChEBI
  Marvin  10100712302D          

 24 26  0  0  1  0            999 V2000
    8.2833   -4.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084   -4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084   -5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -4.3686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2833   -5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -6.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -6.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -4.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -6.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833   -4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478   -3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   -3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6767   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6767   -3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3912   -3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3912   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1056   -2.3061    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
 14  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 15  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
 12  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
 18 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <ID>
CHEBI:16718

> <NAME>
(S)-reticuline

> <DEFINITION>
The (S)-enantiomer of reticuline.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11070; CHEBI:12412; CHEBI:441; CHEBI:18800

> <SYNONYM>
Reticline; L-(+)-Reticuline; (S)-Reticuline; (S)-(+)-reticuline; (+)-Reticuline; (+)-reticuline

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

> <FORMULA>
C19H23NO4

> <MASS>
329.39026

> <MONOISOTOPIC_MASS>
329.16271

> <CHARGE>
0

> <SMILES>
COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O

> <INCHI>
InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1

> <INCHIKEY>
BHLYRWXGMIUIHG-HNNXBMFYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
95671

> <CAS_REGISTRY_NUMBER>
485-19-8

> <CHEMIDPLUS>
485-19-8

> <KEGG_COMPOUND_ACCESSION>
C02105

> <KNAPSACK_ACCESSION>
C00001910

> <PDBECHEM_ACCESSION>
REN

$$$$