Marvin  11151015282D          

 16 18  0  0  0  0            999 V2000
   -1.2527    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -0.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 10 12  2  0  0  0  0
  6  3  1  0  0  0  0
  3 15  1  0  0  0  0
  6  5  2  0  0  0  0
  7 10  1  0  0  0  0
  6  7  1  0  0  0  0
  3  2  2  0  0  0  0
  2 11  1  0  0  0  0
  5  4  1  0  0  0  0
  8  9  2  0  0  0  0
  5  8  1  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  1 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:18358

> <NAME>
methoxsalen

> <DEFINITION>
A member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40342; CHEBI:29040; CHEBI:101063; CHEBI:10068; CHEBI:12268; CHEBI:12715; CHEBI:27330; CHEBI:27331; CHEBI:21960

> <SYNONYM>
xanthotoxin; Xanthotoxin; O-Methylxanthotoxol; O-methylxanthotoxol; METHOXSALEN; Methoxsalen; 9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one; 8-MP; 8-MOP; 8-Methoxypsoralen; 8-methoxypsoralen; 8-Methoxyfuranocoumarin; 8-methoxy-[furano-3'.2':6.7-coumarin]; 8-methoxy-4',5':6,7-furocoumarin; 8-methoxy-2',3',6,7-furocoumarin; 6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone

> <IUPAC_NAME>
9-methoxy-7H-furo[3,2-g]chromen-7-one

> <BRAND_NAME>
Uvadex; Ultra Mop; Oxsoralen; Meloxine; Meladinine

> <FORMULA>
C12H8O4

> <MASS>
216.18950

> <MONOISOTOPIC_MASS>
216.04226

> <CHARGE>
0

> <SMILES>
COc1c2occc2cc2ccc(=O)oc12

> <INCHI>
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

> <INCHIKEY>
QXKHYNVANLEOEG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
196453

> <CAS_REGISTRY_NUMBER>
298-81-7

> <REAXYS_REGISTRY_NUMBER>
196453

> <CHEMIDPLUS>
298-81-7

> <DRUGBANK_ACCESSION>
DB00553

> <KEGG_COMPOUND_ACCESSION>
C01864

> <KEGG_DRUG_ACCESSION>
D00139

> <KNAPSACK_ACCESSION>
C00000576

> <LINCS_ACCESSION>
LSM-3410

> <NIST_CHEMISTRY_WEBBOOK>
298-81-7

> <PDBECHEM_ACCESSION>
8MO

> <WIKIPEDIA_ACCESSION>
Methoxsalen

> <PUBMED_CITATION>
15009205; 28166217; 7945434

$$$$