CDK     1030232202

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 16 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 18 22  2  0  0  0  0 
 19 23  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 13  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:218950

> <NAME>
5-hydroxymethylasterric acid

> <STAR>
2

> <IUPAC_NAME>
2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-(hydroxymethyl)benzoic acid

> <FORMULA>
C17H16O9

> <MASS>
364.306

> <MONOISOTOPIC_MASS>
364.07943

> <CHARGE>
0

> <SMILES>
O=C(OC)C1=C(OC2=C(C(O)=CC(=C2)CO)C(=O)O)C(OC)=CC(=C1)O

> <INCHI>
InChI=1S/C17H16O9/c1-24-13-6-9(19)5-10(17(23)25-2)15(13)26-12-4-8(7-18)3-11(20)14(12)16(21)22/h3-6,18-20H,7H2,1-2H3,(H,21,22)

> <INCHIKEY>
LCKLPKVOZZBTLE-UHFFFAOYSA-N

$$$$