KEGG   DRUG: Gadoxetic acid
Entry
D08008                      Drug                                   
Name
Gadoxetic acid (INN)
Formula
C23H28N3O11. 2H. Gd
Exact mass
682.1121
Mol weight
681.75
Structure
Simcomp
Remark
ATC code: V08CA10
Chemical structure group: DG01187
Product (DG01187): D04288<JP/US>
Efficacy
Diagnostic aid (contrast medium)
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V08 CONTRAST MEDIA
   V08C MAGNETIC RESONANCE IMAGING CONTRAST MEDIA
    V08CA Paramagnetic contrast media
     V08CA10 Gadoxetic acid
      D08008  Gadoxetic acid (INN)
Other DBs
CAS: 135326-11-3
PubChem: 96024701
LigandBox: D08008
NIKKAJI: J2.293.383C
LinkDB
KCF data

ATOM        38
            1   Z   Gd   20.5100  -18.2000 #3+
            2   C6a C    19.3900  -14.8400
            3   O6a O    18.1300  -15.5400 #-
            4   O6a O    19.3900  -13.4400
            5   C1b C    20.7900  -14.8400
            6   O6a O    16.9400  -17.6400 #-
            7   C6a C    16.9400  -19.0400
            8   C1b C    17.6400  -20.2300
            9   C1b C    19.3900  -21.8400
            10  N1c N    20.5800  -21.1400
            11  O6a O    18.2000  -19.7400 #-
            12  C6a C    18.2000  -21.1400
            13  C1b C    21.8400  -21.8400
            14  C1b C    23.0300  -21.1400
            15  N1c N    23.0300  -19.7400
            16  C1b C    24.2200  -19.0400
            17  C1c C    24.2200  -17.6400
            18  N1c N    23.0300  -16.9400
            19  C1b C    23.0300  -15.5400
            20  C6a C    21.8400  -14.8400
            21  O6a O    20.5800  -15.5400 #-
            22  O6a O    15.6100  -19.3900
            23  O6a O    16.9400  -21.8400
            24  C1b C    24.2200  -20.4400
            25  C6a C    25.4100  -19.7400
            26  O6a O    26.6000  -20.4400
            27  O6a O    25.4100  -18.3400 #-
            28  O6a O    21.8400  -13.4400
            29  C1b C    25.4100  -16.9400
            30  C8y C    26.6700  -17.6400
            31  C8x C    26.6700  -19.0400
            32  C8x C    27.8600  -19.7400
            33  C8y C    29.0500  -19.0400
            34  C8x C    29.0500  -17.6400
            35  C8x C    27.8600  -16.9400
            36  O2a O    30.2400  -19.7400
            37  C1b C    31.5000  -19.0400
            38  C1a C    32.6900  -19.7400
BOND        37
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     6   7 1
            5     7   8 1
            6     9  10 1
            7    11  12 1
            8     9  12 1
            9    10  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18    8  10 1
            19    7  22 2
            20   12  23 2
            21   15  24 1
            22   24  25 1
            23   25  26 2
            24   25  27 1
            25    5  18 1
            26   20  28 2
            27   17  29 1
            28   29  30 1
            29   30  31 2
            30   31  32 1
            31   32  33 2
            32   33  34 1
            33   34  35 2
            34   30  35 1
            35   33  36 1
            36   36  37 1
            37   37  38 1
BRACKET     1    25.2700  -23.8700   25.2700  -22.1200
            1    27.0900  -22.1200   27.0900  -23.8700
            1  2
 ORIGINAL  1   39
 REPEAT    1   40

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