Ketcher 10151914522D 1   1.00000     0.00000     0

 10 10  0     0  0            999 V2000
    5.2420  -15.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112  -16.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757  -15.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687  -14.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995  -14.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374  -14.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782  -16.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947  -13.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586  -12.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319  -14.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  7  1  0     0  0
  1  2  2  0     0  0
  5  8  1  0     0  0
  2  3  1  0     0  0
  8  9  1  0     0  0
  3  4  2  0     0  0
  4 10  1  0     0  0
M  END
> <ID>
CHEBI:5325

> <NAME>
gentisyl alcohol

> <DEFINITION>
An aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5.

> <STAR>
3

> <SYNONYM>
salirepol; gentisyl alcohol; gentisin alcohol; 3,6-dihydroxybenzyl alcohol; 2-(hydroxymethyl)-1,4-benzenediol; 2,5-dihydroxybenzyl alcohol

> <IUPAC_NAME>
2-(hydroxymethyl)benzene-1,4-diol

> <FORMULA>
C7H8O3

> <MASS>
140.138

> <MONOISOTOPIC_MASS>
140.04734

> <CHARGE>
0

> <SMILES>
C=1(C=C(C(=CC1)O)CO)O

> <INCHI>
InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2

> <INCHIKEY>
PUZSUVGRVHEUQO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
495-08-9

> <CHEMIDPLUS>
495-08-9

> <KEGG_COMPOUND_ACCESSION>
C10792

> <KNAPSACK_ACCESSION>
C00002649

> <METACYC_ACCESSION>
CPD-16721

> <PUBMED_CITATION>
12948827; 22297222; 27288000; 29570271; 30680886; 31163640; 31344395

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