ChEBI
  Marvin  10020712082D          

 21 23  0  0  1  0            999 V2000
    8.8186  -15.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5355  -15.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8152  -16.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052  -15.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390  -14.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490  -15.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052  -17.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287  -17.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917  -15.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2559  -14.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2456  -16.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917  -16.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782  -15.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2559  -13.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728  -14.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782  -17.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728  -13.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863  -14.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682  -16.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863  -13.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3963  -13.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <ID>
CHEBI:15950

> <NAME>
(S)-coclaurine

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

> <STAR>
3

> <SECONDARY_ID>
CHEBI:416; CHEBI:11062

> <SYNONYM>
Coclaurine; 1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline; (S)-Coclaurine; (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol

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

> <FORMULA>
C17H19NO3

> <MASS>
285.33770

> <MONOISOTOPIC_MASS>
285.13649

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1

> <INCHIKEY>
LVVKXRQZSRUVPY-HNNXBMFYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4298111

> <CAS_REGISTRY_NUMBER>
486-39-5

> <CHEMIDPLUS>
486-39-5

> <KEGG_COMPOUND_ACCESSION>
C06161

> <KNAPSACK_ACCESSION>
C00025812

$$$$