KEGG   COMPOUND: C12473Help
Entry
C12473                      Compound                               

Name
Novclobiocin 104
Formula
C29H32ClNO10
Exact mass
589.1715
Mol weight
590.0181
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00401  Novobiocin biosynthesis
map01130  Biosynthesis of antibiotics
Brite
Glycosides [BR:br08021]
 O-glycosides
  Coumarin glycosides
   C12473  Novclobiocin 104
BRITE hierarchy
Other DBs
PubChem: 582863
ChEBI: 31921
NIKKAJI: J2.783.684D
KCF data Show

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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