KEGG   COMPOUND: C00796Help
Entry
C00796                      Compound                               

Name
Dicumarol;
Dicoumarol
Formula
C19H12O6
Exact mass
336.0634
Mol weight
336.295
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Brite
Phytochemical compounds [BR:br08003]
 Phenylpropanoids
  Coumarins
   Coumarins
    C00796  Dicumarol
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B01 ANTITHROMBOTIC AGENTS
   B01A ANTITHROMBOTIC AGENTS
    B01AA Vitamin K antagonists
     B01AA01 Dicoumarol
      D03798  Dicumarol (USAN); Dicoumarol (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases
   vitamin-K-epoxide reductase
    Dicoumarol
     D03798  Dicumarol (USAN); Dicoumarol (INN)
Phytochemicals used as drugs [BR:br08306]
 Phenylpropanoids and related compounds
  Coumarins
   D03798  Dicumarol (USAN); Dicoumarol (INN)
BRITE hierarchy
Other DBs
CAS: 
66-76-2
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        25
            1   C8y C    24.0108  -14.9678
            2   C8y C    24.0108  -16.3150
            3   C8y C    25.1802  -14.2819
            4   C8x C    22.8473  -14.3004
            5   O7x O    25.1863  -16.9885
            6   C8x C    22.8473  -16.9945
            7   C8y C    26.3559  -14.9556
            8   O1a O    25.1741  -12.9471
            9   C8x C    21.6901  -14.9678
            10  C8y C    26.3680  -16.3210
            11  C8x C    21.6901  -16.3150
            12  C1b C    27.9594  -14.2697
            13  O6a O    27.5500  -16.9945
            14  C8y C    29.9158  -14.9617
            15  C8y C    31.0915  -14.2637
            16  C8y C    29.9219  -16.3210
            17  C8y C    32.2854  -14.9372
            18  O1a O    31.0730  -12.9289
            19  O7x O    31.1160  -17.0008
            20  O6a O    28.7522  -17.0131
            21  C8y C    32.3038  -16.3150
            22  C8x C    33.4672  -14.2209
            23  C8x C    33.5100  -16.9885
            24  C8x C    34.7434  -14.8944
            25  C8x C    34.7042  -16.2843
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25    7  10 1
            26    9  11 1
            27   19  21 1
            28   24  25 1

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