Ketcher 08201913442D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    8.8398   -6.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060   -7.1652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -6.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059   -8.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060   -8.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700   -7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700   -8.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -6.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -8.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380   -7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9021   -7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0361   -6.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0361   -8.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7680   -6.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380   -8.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9021   -8.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0362   -9.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2  4  2  0     0  0
  2  5  2  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  8  1  0     0  0
 15  9  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 12 11  1  0     0  0
 13 16  2  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
  7  6  1  0     0  0
 14 11  2  0     0  0
  3 10  1  0     0  0
 13 17  1  0     0  0
M  END
> <ID>
CHEBI:1905

> <NAME>
4-methylumbelliferone sulfate

> <DEFINITION>
A member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone.

> <STAR>
3

> <SYNONYM>
hymecromone 7-sulfate; 7-sulfooxy-4-methylcoumarin; 4-methylumbelliferyl sulfate; 4-methylumbelliferone sulfate; 4-methyl-7-(sulfooxy)-2H-1-benzopyran-2-one; 4-methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulfate; (4-methyl-2-oxochromen-7-yl) hydrogen sulfate; (4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate

> <IUPAC_NAME>
4-methyl-2-oxo-2H-chromen-7-yl hydrogen sulfate

> <FORMULA>
C10H8O6S

> <MASS>
256.230

> <MONOISOTOPIC_MASS>
256.00416

> <CHARGE>
0

> <SMILES>
OS(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O

> <INCHI>
InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)

> <INCHIKEY>
FUYLLJCBCKRIAL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
25892-63-1

> <CHEMIDPLUS>
25892-63-1

> <KEGG_COMPOUND_ACCESSION>
C11585

> <PDB_ACCESSION>
4P06

> <PDBECHEM_ACCESSION>
MUX

> <PUBMED_CITATION>
24601529; 35294; 3619646; 3713703; 8355186; 9425929

$$$$