Marvin  11190912252D          

 23 24  0  0  0  0            999 V2000
   14.3559   -9.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3559  -10.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0704   -9.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   -9.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414  -10.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0704  -10.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0704   -8.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9270   -9.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9270  -10.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0704  -11.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7849   -7.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3559   -7.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4994   -8.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7849   -7.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   -8.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138   -7.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4994   -9.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283   -8.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138   -9.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283   -9.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6429   -7.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6429   -9.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6429   -7.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <ID>
CHEBI:53650

> <NAME>
guaiacylglycerol-beta-guaiacyl ether

> <DEFINITION>
A glycerol ether in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-β-aryl (β-O-4) linkage.

> <STAR>
3

> <SYNONYM>
Guaiacylglycerol-beta-O-4-guaiacyl ether; GGGE; GGBGE; 2-Methoxy-4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]phenol; 2-(2-Methoxyphenoxy)-3-(3-methoxy-4-hydroxyphenyl)propane-1,3-diol; 1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol; 1-(4-Hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol; 1-(3-Methoxy-4-hydroxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol

> <IUPAC_NAME>
1-[4-hydroxy-3-(methyloxy)phenyl]-2-{[2-(methyloxy)phenyl]oxy}propane-1,3-diol; 1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

> <FORMULA>
C17H20O6

> <MASS>
320.33710

> <MONOISOTOPIC_MASS>
320.12599

> <CHARGE>
0

> <SMILES>
COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC

> <INCHI>
InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3

> <INCHIKEY>
PPZSOILKWHVNNS-UHFFFAOYSA-N

> <AGRICOLA_CITATION>
IND20384850; IND43633806

> <PUBMED_CITATION>
11684179; 17540557; 19542348; 23108661; 3839140

$$$$