KEGG   COMPOUND: C01557Help
Entry
C01557                      Compound                               

Name
Bergapten;
5-Methoxypsoralen;
O-Methylbergaptol;
5-Methoxyfuranocoumarin
Formula
C12H8O4
Exact mass
216.0423
Mol weight
216.1895
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Reaction
Pathway
Biosynthesis of phenylpropanoids
Biosynthesis of secondary metabolites
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Phenylpropanoids
  Coumarins
   Furanocoumarins
    C01557  Bergapten
Carcinogens [BR:br08008]
 Group 2A: Probably carcinogenic to humans
  Compounds
   C01557  5-Methoxypsoralen
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D05 ANTIPSORIATICS
   D05B ANTIPSORIATICS FOR SYSTEMIC USE
    D05BA Psoralens for systemic use
     D05BA03 Bergapten
      D07521  Bergaptene (DCF)
Phytochemicals used as drugs [BR:br08306]
 Phenylpropanoids and related compounds
  Coumarins
   D07521  Bergapten
BRITE hierarchy
Other DBs
CAS: 
484-20-8
PubChem: 
ChEBI: 
ChEMBL: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        16
            1   C8y C    28.3500  -16.6600
            2   C8y C    29.6100  -17.3600
            3   C8y C    28.3500  -15.2600
            4   C8x C    27.1600  -17.3600
            5   C8y C    30.8000  -16.6600
            6   O2a O    29.6100  -18.6900
            7   C8x C    29.6100  -14.5600
            8   O7x O    27.1600  -14.5600
            9   C8x C    25.9000  -16.6600
            10  C8y C    30.8000  -15.2600
            11  C8x C    32.1300  -17.0800
            12  C1a C    28.4200  -19.3900
            13  C8y C    25.9000  -15.2600
            14  O2x O    32.1300  -14.8400
            15  C8x C    32.9700  -15.9600
            16  O6a O    24.7100  -14.5600
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   13  16 2
            16    7  10 2
            17    9  13 1
            18   14  15 1

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