KEGG   COMPOUND: C12472
Entry
C12472                      Compound                               

Name
Novclobiocin 105
Formula
C28H30ClNO10
Exact mass
575.1558
Mol weight
575.9915
Structure
Reaction
Pathway
map00401  Novobiocin biosynthesis
map01110  Biosynthesis of secondary metabolites
Brite
Glycosides [BR:br08021]
 O-glycosides
  Coumarin glycosides
   C12472  Novclobiocin 105
Other DBs
PubChem: 582862
ChEBI: 31922
NIKKAJI: J2.783.683F
LinkDB
KCF data

ATOM        40
            1   C5a C    29.5227  -15.4232
            2   C8y C    30.7290  -16.1275
            3   O5a O    29.5227  -14.0269
            4   C8x C    30.7347  -17.5296
            5   C8x C    31.9366  -15.4290
            6   C8y C    31.9424  -18.2271
            7   C8x C    33.1487  -16.1218
            8   C8y C    33.1546  -17.5238
            9   C1b C    31.9424  -19.6221
            10  O1a O    34.3609  -18.2084
            11  C2b C    33.1546  -20.3268
            12  C2c C    33.1546  -21.7229
            13  C1a C    34.3609  -22.4203
            14  C1a C    31.9424  -22.4203
            15  N1b N    28.2954  -16.1326
            16  O2a O    20.8356  -13.4638
            17  C1y C    19.6504  -14.1470
            18  C1y C    19.6504  -15.5326
            19  O2x O    18.4476  -13.4638
            20  C1y C    18.4476  -16.2348
            21  O1a O    20.6024  -16.3580
            22  C1z C    17.2695  -14.1470
            23  C1y C    17.2695  -15.5326
            24  O1a O    18.4476  -17.6087
            25  C1a C    16.4426  -12.7197
            26  C1a C    15.8477  -14.4241
            27  O1a O    16.0711  -16.2175
            28  C8y C    24.4090  -14.1413
            29  C8y C    24.4090  -15.5268
            30  C8y C    23.2050  -13.4579
            31  O7x O    25.6117  -13.4405
            32  C8y C    25.6176  -16.2232
            33  C8x C    23.2050  -16.2289
            34  C8y C    22.0139  -14.1413
            35  X   Cl   23.2693  -12.0898
            36  C8y C    26.8202  -14.1297
            37  C8y C    26.8319  -15.5326
            38  O1a O    25.6176  -17.5971
            39  C8x C    22.0139  -15.5268
            40  O6a O    28.0056  -13.4463
BOND        43
            1     9  11 1
            2    11  12 2
            3    12  13 1
            4    12  14 1
            5     7   8 2
            6     1  15 1
            7     1   2 1
            8     1   3 2
            9     2   4 1
            10    2   5 2
            11    4   6 2
            12    5   7 1
            13    6   8 1
            14    6   9 1
            15    8  10 1
            16   17  18 1
            17   17  19 1
            18   18  20 1
            19   18  21 1 #Down
            20   19  22 1
            21   20  23 1
            22   20  24 1 #Down
            23   22  25 1
            24   22  26 1
            25   23  27 1 #Up
            26   22  23 1
            27   17  16 1 #Up
            28   28  29 2
            29   28  30 1
            30   28  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 2
            34   30  35 1
            35   31  36 1
            36   32  37 2
            37   32  38 1
            38   33  39 2
            39   34  16 1
            40   36  40 2
            41   37  15 1
            42   34  39 1
            43   36  37 1

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