KEGG   COMPOUND: C12388Help
Entry
C12388                      Compound                               

Name
Premithramycin B
Formula
C53H72O24
Exact mass
1092.4414
Mol weight
1093.1244
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map01057  Biosynthesis of type II polyketide products
map01100  Metabolic pathways
map01130  Biosynthesis of antibiotics
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
LinkDB All DBs
KCF data Show

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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