Marvin  05261115132D          

 12 12  0  0  0  0            999 V2000
    6.3379   -2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234   -2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0523   -2.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234   -3.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -2.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -0.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <ID>
CHEBI:1387

> <NAME>
3,4-dihydroxyphenylethyleneglycol

> <DEFINITION>
A tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position.

> <STAR>
3

> <SYNONYM>
DOPEG; Dihydroxyphenylethylene glycol; DHPG; beta,3,4-trihydroxy phenethyl alcohol; 3,4-Dihydroxyphenylglycol; 3,4-dihydroxyphenylethyleneglycol; 3,4-dihydroxyphenylethyl glycol; 3,4-dihydroxyphenethyl glycol; 2-hydroxy-2-(3,4-dihydroxy)phenylethanol; 1-(3,4-dihydroxyphenyl)-1,2-ethanediol; (3,4-dihydroxyphenyl)ethylene glycol

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

> <FORMULA>
C8H10O4

> <MASS>
170.16260

> <MONOISOTOPIC_MASS>
170.05791

> <CHARGE>
0

> <SMILES>
OCC(O)c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2

> <INCHIKEY>
MTVWFVDWRVYDOR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3343-19-9

> <REAXYS_REGISTRY_NUMBER>
2210995

> <CHEMIDPLUS>
3343-19-9

> <KEGG_COMPOUND_ACCESSION>
C05576

> <METACYC_ACCESSION>
CPD-11878

> <PUBMED_CITATION>
11479664; 16218695; 16819902; 22770225; 2468969; 2645784; 2907005; 3161030; 4091997; 6146669; 6497782; 6671452; 6875564; 7176821

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