Mrv0541 10131414302D          

 25 27  0  0  0  0            999 V2000
    6.3667   -5.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833   -6.3042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3625   -5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833   -7.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8000   -5.8917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0750   -4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958   -5.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6500   -4.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958   -7.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -5.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8000   -8.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -7.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -8.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -8.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -6.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167   -8.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -4.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -9.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083   -4.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -5.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250   -5.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -3.8333    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  7  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 16  2  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  1  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
  8  6  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <ID>
CHEBI:70194

> <NAME>
isotaxiresinol

> <DEFINITION>
A lignan that consists of 1,2,3,4-tetrahydronaphthalene substituted by a hydroxy group at position 7, hydroxymethyl groups at positions 2 and 3, a methoxy group at position 6 and a  3,4-dihydroxyphenyl group at position 1. It has been isolated from Taxus yunnanensis.

> <STAR>
3

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

> <FORMULA>
C19H22O6

> <MASS>
346.37440

> <MONOISOTOPIC_MASS>
346.14164

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1

> <INCHIKEY>
GQLVRVYXAHDDLB-PJFSTRORSA-N

> <REAXYS_REGISTRY_NUMBER>
2631782

> <PUBMED_CITATION>
21138310

$$$$