Marvin  09241212062D          

 26 28  0  0  1  0            999 V2000
    8.7065   -5.9180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7065   -5.0930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9219   -4.8381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4370   -5.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219   -6.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084   -4.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995   -3.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968   -2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894   -1.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -2.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -4.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -6.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1354   -5.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -7.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -7.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -8.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -8.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1354   -8.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1354   -7.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -9.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8499   -8.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5643   -8.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  6  0  0  0
  9  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  1  0  0  0
  1 16  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:67246

> <NAME>
(+)-lariciresinol

> <DEFINITION>
A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer).

> <STAR>
3

> <SYNONYM>
Lariciresinol; (+)-lariciresinol

> <IUPAC_NAME>
4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol

> <FORMULA>
C20H24O6

> <MASS>
360.40100

> <MONOISOTOPIC_MASS>
360.15729

> <CHARGE>
0

> <SMILES>
COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(OC)c2)ccc1O

> <INCHI>
InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1

> <INCHIKEY>
MHXCIKYXNYCMHY-AUSJPIAWSA-N

> <CAS_REGISTRY_NUMBER>
27003-73-2

> <CHEMIDPLUS>
83327-19-9

> <KEGG_COMPOUND_ACCESSION>
C10646

> <KNAPSACK_ACCESSION>
C00000602

> <METACYC_ACCESSION>
CPD-8907

> <WIKIPEDIA_ACCESSION>
Lariciresinol

> <PUBMED_CITATION>
21138310; 21679690; 21973054; 22218086; 8262939

$$$$