ChEBI
  Marvin  09090512362D          

 23 25  0  0  1  0            999 V2000
    7.6220   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6099   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3380   -0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3137   -2.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -3.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -4.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -3.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1198   -4.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -4.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -4.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -3.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -4.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -3.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  9  1  6  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 23 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 16 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 12  1  0  0  0  0
 15 14  1  0  0  0  0
 19 16  2  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 21 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <ID>
CHEBI:17079

> <NAME>
(S)-3'-hydroxy-N-methylcoclaurine

> <DEFINITION>
An isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11040; CHEBI:11678; CHEBI:1344; CHEBI:19850

> <SYNONYM>
3'-Hydroxy-N-methyl-(S)-coclaurine; 3'-hydroxy-N-methyl-(S)-coclaurine; 3'-hydroxy-(S)-N-methylcoclaurine; (S)-3'-Hydroxy-N-methylcoclaurine

> <IUPAC_NAME>
4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol

> <FORMULA>
C18H21NO4

> <MASS>
315.36368

> <MONOISOTOPIC_MASS>
315.14706

> <CHARGE>
0

> <SMILES>
COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O

> <INCHI>
InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1

> <INCHIKEY>
DAUPWJBRVZCBQB-AWEZNQCLSA-N

> <KEGG_COMPOUND_ACCESSION>
C05202

$$$$