KEGG   COMPOUND: C12388
Entry
C12388                      Compound                               

Name
Premithramycin B
Formula
C53H72O24
Exact mass
1092.4414
Mol weight
1093.1244
Structure
Reaction
Pathway
map01057  Biosynthesis of type II polyketide products
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00782  Mithramycin biosynthesis, 4-demethylpremithramycinone => mithramycin
Enzyme
1.14.13.-       2.4.1.-
Other DBs
PubChem: 582778
ChEBI: 32050
PDB-CCD: PM0[PDBj]
3DMET: B04473
NIKKAJI: J2.783.305E
KCF data

ATOM        77
            1   C1y C    19.1615  -18.0261
            2   C1y C    19.1615  -16.6538
            3   O2x O    20.3621  -15.9631
            4   C1y C    21.5441  -16.6538
            5   C1x C    21.5441  -18.0261
            6   C1y C    20.3621  -18.7075
            7   O2a O    22.7315  -15.9704
            8   C1a C    17.9753  -15.9684
            9   O1a O    17.9773  -18.7152
            10  O1a O    20.3646  -20.0798
            11  C1y C    21.5377  -13.9170
            12  C1y C    21.5377  -12.5447
            13  O2x O    22.7290  -11.8538
            14  C1y C    23.9205  -12.5447
            15  C1x C    23.9205  -13.9170
            16  C1y C    22.7290  -14.5984
            17  O2a O    25.1076  -12.0713
            18  C1a C    20.3517  -11.8592
            19  O1a O    20.3537  -14.6059
            20  C1y C    24.9900  -27.6337
            21  C1y C    24.9900  -26.2614
            22  O2x O    26.1813  -25.5707
            23  C1y C    27.3725  -26.2614
            24  C1x C    27.3725  -27.6337
            25  C1z C    26.1813  -28.3150
            26  O2a O    28.5599  -25.5780
            27  C1a C    23.8037  -25.5759
            28  O1a O    23.8058  -28.3228
            29  O1a O    27.1404  -29.2971
            30  C1a C    25.2098  -29.2971
            31  C1y C    27.3664  -23.5243
            32  C1y C    27.3664  -22.1523
            33  O2x O    28.5577  -21.4614
            34  C1y C    29.7394  -22.1523
            35  C1x C    29.7394  -23.5243
            36  C1y C    28.5577  -24.2057
            37  O2a O    30.9268  -21.4689
            38  C1a C    26.1706  -21.4666
            39  O1a O    26.1726  -24.2134
            40  C1y C    29.7332  -19.4152
            41  C1y C    29.7332  -18.0429
            42  O2x O    30.9245  -17.3522
            43  C1y C    32.1158  -18.0429
            44  C1x C    32.1158  -19.4152
            45  C1y C    30.9245  -20.0966
            46  O2a O    33.3032  -17.3595
            47  C1a C    28.5470  -17.3575
            48  O1a O    28.5490  -20.1043
            49  O1a O    36.8390  -12.0833
            50  C1x C    32.1546  -12.0833
            51  C8y C    26.2812  -12.7431
            52  C8x C    27.4547  -12.0713
            53  C8y C    28.6376  -12.7527
            54  C8x C    29.8016  -12.0806
            55  C8y C    30.9752  -12.7527
            56  C8y C    26.2166  -14.0946
            57  C1y C    33.3220  -12.7620
            58  C1y C    34.4956  -12.0901
            59  C2y C    35.6689  -12.7620
            60  C8y C    27.4547  -14.7760
            61  C8y C    28.6281  -14.1041
            62  C8y C    29.7921  -14.7855
            63  C8y C    31.0356  -14.1134
            64  C5x C    32.1485  -14.7855
            65  C1z C    33.3125  -14.1230
            66  C5x C    34.4860  -14.7948
            67  C2y C    35.7296  -14.1230
            68  C5a C    36.8329  -14.8044
            69  C1a C    38.0065  -14.1325
            70  O1a O    27.4452  -16.1292
            71  O1a O    29.7921  -16.1387
            72  O5x O    32.1392  -16.1483
            73  O5x O    34.4765  -16.1483
            74  O5a O    36.8236  -16.1576
            75  O2a O    34.4860  -10.7179
            76  C1a C    35.6766  -10.0235
            77  C1a C    25.1006  -14.7807
BOND        85
            1    11  19 1 #Down
            2    31  39 1 #Up
            3    36  26 1 #Up
            4    16   7 1 #Up
            5     3   4 1
            6     6  10 1 #Up
            7     4   5 1
            8     5   6 1
            9     6   1 1
            10   40  41 1
            11   41  42 1
            12   42  43 1
            13   43  44 1
            14   44  45 1
            15   45  40 1
            16   43  46 1 #Up
            17   20  21 1
            18   41  47 1 #Up
            19   21  22 1
            20   40  48 1 #Down
            21   45  37 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  20 1
            26   51  52 1
            27    4   7 1 #Up
            28   52  53 2
            29   23  26 1 #Up
            30   53  54 1
            31    1   2 1
            32   54  55 2
            33   55  50 1
            34   21  27 1 #Up
            35   51  56 2
            36   11  12 1
            37   50  57 1
            38   20  28 1 #Down
            39   57  58 1
            40   12  13 1
            41   58  59 1
            42   59  49 1
            43   25  29 1 #Down
            44   56  60 1
            45   13  14 1
            46   60  61 2
            47   25  30 1 #Up
            48   61  62 1
            49   14  15 1
            50   62  63 2
            51   15  16 1
            52   63  64 1
            53   16  11 1
            54   64  65 1
            55    2   8 1 #Up
            56   65  66 1
            57   14  17 1 #Up
            58   66  67 1
            59    2   3 1
            60   67  68 1
            61   31  32 1
            62   68  69 1
            63   32  33 1
            64   60  70 1
            65   33  34 1
            66   62  71 1
            67   34  35 1
            68   64  72 2
            69   35  36 1
            70   66  73 2
            71   36  31 1
            72   68  74 2
            73   51  17 1
            74   53  61 1
            75   55  63 1
            76   57  65 1
            77   59  67 2
            78   12  18 1 #Up
            79   65  46 1 #Down
            80   34  37 1 #Up
            81   58  75 1 #Down
            82    1   9 1 #Down
            83   75  76 1
            84   32  38 1 #Up
            85   56  77 1

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