KEGG   COMPOUND: C12473
Entry
C12473                      Compound                               

Name
Novclobiocin 104
Formula
C29H32ClNO10
Exact mass
589.1715
Mol weight
590.0181
Structure
Reaction
Pathway
map00401  Novobiocin biosynthesis
map01110  Biosynthesis of secondary metabolites
Brite
Glycosides [BR:br08021]
 O-glycosides
  Coumarin glycosides
   C12473  Novclobiocin 104
Other DBs
PubChem: 582863
ChEBI: 31921
NIKKAJI: J2.783.684D
LinkDB
KCF data

ATOM        41
            1   C5a C    29.9692  -15.3929
            2   C8y C    31.1765  -16.0979
            3   O5a O    29.9692  -13.9957
            4   C8x C    31.1822  -17.5007
            5   C8x C    32.3848  -15.3987
            6   C8y C    32.3905  -18.1987
            7   C8x C    33.5978  -16.0921
            8   C8y C    33.6037  -17.4950
            9   C1b C    32.3905  -19.5946
            10  O1a O    34.8108  -18.1802
            11  C2b C    33.6037  -20.2997
            12  C2c C    33.6037  -21.6970
            13  C1a C    34.8108  -22.3949
            14  C1a C    32.3905  -22.3949
            15  N1b N    28.7413  -16.1028
            16  C8y C    24.9431  -14.1174
            17  C8y C    24.9431  -15.4968
            18  C8y C    23.7523  -13.4405
            19  O7x O    26.1397  -13.4231
            20  C8y C    26.1457  -16.1934
            21  C8x C    23.7523  -16.1992
            22  C8y C    22.5677  -14.1174
            23  X   Cl   23.7466  -12.0784
            24  C8y C    27.3420  -14.1058
            25  C8y C    27.3536  -15.5025
            26  O1a O    26.1457  -17.5613
            27  C8x C    22.5677  -15.4968
            28  O2a O    21.3955  -13.4464
            29  O6a O    28.5281  -13.4288
            30  C1y C    20.2095  -14.1232
            31  C1y C    20.2095  -15.5025
            32  O2x O    19.0059  -13.4464
            33  C1y C    19.0059  -16.2051
            34  O1a O    21.2817  -16.4692
            35  C1z C    17.8341  -14.1232
            36  C1y C    17.8341  -15.5025
            37  O1a O    19.0059  -17.5730
            38  C1a C    17.0207  -12.7018
            39  C1a C    16.4183  -14.4004
            40  O2a O    16.6489  -16.1877
            41  C1a C    15.2667  -16.1794
BOND        44
            1    11  12 2
            2    12  13 1
            3    12  14 1
            4     7   8 2
            5     1  15 1
            6     1   2 1
            7     1   3 2
            8     2   4 1
            9     2   5 2
            10    4   6 2
            11    5   7 1
            12    6   8 1
            13    6   9 1
            14    8  10 1
            15    9  11 1
            16   16  17 2
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 2
            29   25  15 1
            30   30  28 1 #Up
            31   30  31 1
            32   30  32 1
            33   31  33 1
            34   31  34 1 #Down
            35   32  35 1
            36   33  36 1
            37   33  37 1 #Down
            38   35  38 1
            39   35  39 1
            40   36  40 1 #Up
            41   22  27 1
            42   24  25 1
            43   35  36 1
            44   40  41 1

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