Ketcher 07061611582D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
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    6.3085   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085   -4.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -5.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -4.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -3.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -2.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -6.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -6.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -6.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -7.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -6.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -8.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -8.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -7.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -9.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -8.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0     0  0
  2  7  1  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
  5  4  1  0     0  0
  4 10  1  0     0  0
  4  3  2  0     0  0
  3  2  1  0     0  0
  8  7  1  0     0  0
  9  7  2  0     0  0
 11 12  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 13 15  1  0     0  0
 13 16  1  6     0  0
 17 14  1  0     0  0
 15 18  1  1     0  0
 15 17  1  0     0  0
 11 10  1  1     0  0
 17 19  1  6     0  0
  3 20  1  0     0  0
M  END
> <ID>
CHEBI:91166

> <NAME>
2,3-dihydroxybenzoic acid 3-O-beta-D-xyloside

> <DEFINITION>
A monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a β-D-xylosyloxy group.

> <STAR>
3

> <SYNONYM>
2,3-DHBA 3-O-Xyl

> <IUPAC_NAME>
2-hydroxy-3-(beta-D-xylopyranosyloxy)benzoic acid

> <FORMULA>
C12H14O8

> <MASS>
286.235

> <MONOISOTOPIC_MASS>
286.06887

> <CHARGE>
0

> <SMILES>
C=1C=CC(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)=C(C1C(O)=O)O

> <INCHI>
InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1

> <INCHIKEY>
LRLNKLFTNOIZNI-LYXBDTNHSA-N

> <PUBMED_CITATION>
25457500

$$$$