KEGG   COMPOUND: C12219Help
Entry
C12219                      Compound                               

Name
Corynebactin;
Bacillibactin
Formula
C39H42N6O18
Exact mass
882.2556
Mol weight
882.7802
Structure
Mol fileKCF fileDB search
Sequence
0 DHBA  1 Gly  2 Thr  (Trimer)
  Gene
0 dhbE [bsu:BSU31980] dhbB [bsu:BSU31970]; 1-2 dhbF [bsu:BSU31960]
  Organism
Bacillus subtilis [GN:bsu]
  Type
NRP
Pathway
map01053  Biosynthesis of siderophore group nonribosomal peptides
map01110  Biosynthesis of secondary metabolites
map01130  Biosynthesis of antibiotics
Other DBs
CAS: 95536-41-7
PubChem: 14364
ChEBI: 31432
NIKKAJI: J1.709.027E
LinkDB All DBs
KCF data Show

ATOM        63
            1   N1b N    20.7672  -13.9986
            2   C5a C    19.5398  -13.2987
            3   C8y C    18.3326  -13.9986
            4   O5a O    19.5398  -11.8978
            5   C8y C    17.1243  -13.2930
            6   C8x C    18.3385  -15.3936
            7   C8y C    15.9099  -13.9928
            8   O1a O    17.1300  -11.8849
            9   C8x C    17.1243  -16.1006
            10  C8x C    15.9099  -15.3936
            11  O1a O    14.6898  -13.2930
            12  C8y C    27.9674  -24.7478
            13  C5a C    28.7007  -23.6173
            14  C8y C    26.5675  -24.7691
            15  C8x C    28.6339  -26.0315
            16  N1b N    28.0266  -22.3923
            17  O5a O    30.0988  -23.5883
            18  C8y C    25.8372  -25.9646
            19  O1a O    25.8864  -23.5411
            20  C8x C    27.9034  -27.2270
            21  C8x C    26.5047  -27.2008
            22  O1a O    24.4262  -25.9309
            23  N1b N    35.2991  -14.0013
            24  C5a C    36.5135  -13.3014
            25  C8y C    37.7279  -14.0013
            26  O5a O    36.5135  -11.9005
            27  C8y C    38.9292  -13.3073
            28  C8x C    37.7219  -15.4080
            29  C8y C    40.1365  -14.0013
            30  O1a O    38.9292  -11.9005
            31  C8x C    38.9292  -16.1092
            32  C8x C    40.1365  -15.4080
            33  O1a O    41.3578  -13.3073
            34  C1y C    28.0281  -18.2093
            35  C7x C    29.2494  -17.5152
            36  C1y C    26.8139  -17.5152
            37  O7x O    29.2494  -16.1143
            38  O6a O    30.4626  -18.2093
            39  O7x O    26.8139  -16.1143
            40  C1y C    30.4626  -15.4004
            41  C7x C    25.5995  -15.4004
            42  C1y C    30.4626  -13.9994
            43  C1y C    25.5995  -13.9994
            44  O6a O    24.3923  -16.1143
            45  C7x C    29.2494  -13.2996
            46  C1y C    26.8139  -13.2996
            47  O7x O    28.0281  -13.9994
            48  O6a O    29.2494  -11.8985
            49  N1b N    31.6709  -13.3016
            50  C1a C    31.6739  -16.0930
            51  N1b N    28.0262  -19.6047
            52  C1a C    25.6070  -18.2154
            53  C1a C    26.8139  -11.9042
            54  C5a C    32.8793  -13.9991
            55  C1b C    34.0876  -13.3011
            56  O5a O    32.8797  -15.2544
            57  C5a C    26.8169  -20.3008
            58  C1b C    26.8152  -21.6962
            59  O5a O    25.6095  -19.6015
            60  N1b N    24.3914  -13.3013
            61  C5a C    23.1828  -13.9986
            62  C1b C    21.9747  -13.3004
            63  O5a O    23.1823  -15.3939
BOND        66
            1    28  31 2
            2    29  32 2
            3    29  33 1
            4    31  32 1
            5     7  11 1
            6    12  13 1
            7    12  14 1
            8    12  15 2
            9    13  16 1
            10   13  17 2
            11   14  18 2
            12   14  19 1
            13   15  20 1
            14   18  21 1
            15   18  22 1
            16   20  21 2
            17    9  10 2
            18    1   2 1
            19   34  35 1
            20   34  36 1
            21   35  37 1
            22   35  38 2
            23   36  39 1
            24   37  40 1
            25   39  41 1
            26   40  42 1
            27   41  43 1
            28   41  44 2
            29   42  45 1
            30   43  46 1
            31   45  47 1
            32   45  48 2
            33   46  47 1
            34    2   3 1
            35   42  49 1 #Up
            36    2   4 2
            37   40  50 1 #Up
            38    3   5 1
            39   34  51 1 #Up
            40    3   6 2
            41   36  52 1 #Up
            42    5   7 2
            43   46  53 1 #Up
            44    5   8 1
            45   49  54 1
            46    6   9 1
            47   54  55 1
            48    7  10 1
            49   54  56 2
            50   23  24 1
            51   51  57 1
            52   24  25 1
            53   57  58 1
            54   24  26 2
            55   57  59 2
            56   55  23 1
            57   58  16 1
            58   25  27 2
            59   43  60 1 #Up
            60   25  28 1
            61   60  61 1
            62   27  29 1
            63   61  62 1
            64   62   1 1
            65   27  30 1
            66   61  63 2

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