Ketcher 09301610342D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    9.5471   -5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130   -5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2791   -5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2791   -4.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130   -3.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5471   -4.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6810   -5.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1451   -3.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0112   -4.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771   -3.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -5.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -5.0674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -4.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149   -4.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130   -6.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  8  4  1  0     0  0
  6  5  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 12 13  2  0     0  0
 12 14  2  0     0  0
  2 15  1  0     0  0
M  END
> <ID>
CHEBI:34729

> <NAME>
dopamine 4-O-sulfate

> <DEFINITION>
An aryl sulfate that is dopamine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group.

> <STAR>
3

> <SYNONYM>
dopamine 4-sulfate; Dopamine 4-O-sulphate; dopamine 4-monosulfate; [4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid; 4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulfate); 3-Hydroxytyramine-4-O-sulphate; 3-Hydroxytyramine-4-O-sulfate

> <IUPAC_NAME>
4-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate

> <FORMULA>
C8H11NO5S

> <MASS>
233.243

> <MONOISOTOPIC_MASS>
233.03579

> <CHARGE>
0

> <SMILES>
C=1(C(=CC(=CC1)CCN)O)OS(O)(=O)=O

> <INCHI>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <INCHIKEY>
DEKNNWJXAQTLFA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
38339-02-5

> <REAXYS_REGISTRY_NUMBER>
4456909

> <CHEMIDPLUS>
38339-02-5

> <KEGG_COMPOUND_ACCESSION>
C13691

> <LINCS_ACCESSION>
LSM-37052

> <PUBMED_CITATION>
11383609; 1195131; 17548063; 3182167; 3193848; 3235502; 4055948; 509357; 6712357

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