Marvin  05261114052D          

 13 13  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
    6.3379   -1.3477    0.0000 O   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 H   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
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <ID>
CHEBI:27852

> <NAME>
3,4-dihydroxymandelaldehyde

> <DEFINITION>
A hydroxyaldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the α-, 3- and 4-positions. It is a metabolite of noradrenaline.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1382; CHEBI:19883

> <SYNONYM>
DOPEGAL; DHPGALD; DHMAL; alpha,3,4-trihydroxyphenylacetaldehyde; alpha,3,4-trihydroxybenzeneacetaldehyde; 3,4-dihydroxyphenylglycolic aldehyde; 3,4-Dihydroxyphenylglycolaldehyde; 3,4-dihydroxymandelic aldehyde; 3,4-dihydroxymandelaldehyde; 2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde

> <IUPAC_NAME>
(3,4-dihydroxyphenyl)(hydroxy)acetaldehyde

> <FORMULA>
C8H8O4

> <MASS>
168.14670

> <MONOISOTOPIC_MASS>
168.04226

> <CHARGE>
0

> <SMILES>
[H]C(=O)C(O)c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H

> <INCHIKEY>
YUGMCLJIWGEKCK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
13023-73-9

> <REAXYS_REGISTRY_NUMBER>
2092210

> <CHEMIDPLUS>
13023-73-9

> <KEGG_COMPOUND_ACCESSION>
C05577

> <PUBMED_CITATION>
10424772; 11532332; 12729575; 14697885; 17379813; 18783367; 2817346; 30191330; 31793911; 31841007; 32552668; 34503991; 34506109; 34609854; 8813375; 9237550; 9518674; 9878889

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