Mrv0541 03201510222D          

 23 25  0  0  0  0            999 V2000
    3.3709   -0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -0.8359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3709    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -0.4234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0854    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6565    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -3.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -4.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  1  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  6  0  0  0
  8 22  1  6  0  0  0
 23 19  1  0  0  0  0
  7  8  1  0  0  0  0
 10 12  2  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <ID>
CHEBI:68158

> <NAME>
(+)-(7'S,8S,8'S)-3',4,4'-trihydroxy-5-methoxy-2,7'-cyclolignan

> <DEFINITION>
A lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a hydroxy group at position 7, a methoxy group at position 6  and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta.

> <STAR>
3

> <IUPAC_NAME>
4-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol

> <FORMULA>
C19H22O4

> <MASS>
314.37560

> <MONOISOTOPIC_MASS>
314.15181

> <CHARGE>
0

> <SMILES>
COc1cc2C[C@H](C)[C@H](C)[C@@H](c3ccc(O)c(O)c3)c2cc1O

> <INCHI>
InChI=1S/C19H22O4/c1-10-6-13-8-18(23-3)17(22)9-14(13)19(11(10)2)12-4-5-15(20)16(21)7-12/h4-5,7-11,19-22H,6H2,1-3H3/t10-,11-,19-/m0/s1

> <INCHIKEY>
GSOJAKKBDGPDIS-ADWYPQAOSA-N

> <REAXYS_REGISTRY_NUMBER>
21646972

> <PUBMED_CITATION>
21627109

$$$$