KEGG   COMPOUND: C12395
Entry
C12395                      Compound                               

Name
Jadomycin B
Formula
C30H31NO9
Exact mass
549.1999
Mol weight
549.5684
Structure
Reaction
Pathway
map01057  Biosynthesis of type II polyketide products
map01110  Biosynthesis of secondary metabolites
Enzyme
2.4.1.-
Other DBs
CAS: 149633-99-8
PubChem: 582785
ChEBI: 31738
ChEMBL: CHEMBL1631684
KNApSAcK: C00016835
3DMET: B04479
NIKKAJI: J572.531C
KCF data

ATOM        40
            1   C8x C    22.3374  -17.6540
            2   C8x C    22.3374  -19.0590
            3   C8y C    23.5315  -19.7616
            4   C8y C    24.7961  -19.0590
            5   C8y C    24.7961  -17.6540
            6   C8x C    23.5315  -16.9516
            7   C5x C    25.9904  -19.7616
            8   C2y C    27.1847  -19.0590
            9   C2y C    27.1847  -17.6540
            10  C5x C    25.9904  -16.9516
            11  N1y N    28.4492  -19.7616
            12  C1y C    29.6434  -19.0590
            13  C8y C    29.6434  -17.6540
            14  C8y C    28.4492  -16.9516
            15  O2a O    23.5315  -21.1666
            16  O5x O    25.9904  -21.1666
            17  C8x C    30.8376  -16.9516
            18  C8y C    30.8376  -15.5465
            19  C8x C    29.6434  -14.8441
            20  C8y C    28.4492  -15.5465
            21  O1a O    27.2549  -14.8441
            22  C1a C    32.0319  -14.8441
            23  C1y C    28.7482  -21.1145
            24  C7x C    30.1274  -21.2481
            25  O7x O    30.6806  -19.9778
            26  O5x O    25.9909  -15.5724
            27  O6a O    30.8481  -22.4741
            28  C1c C    27.8222  -22.1600
            29  C1b C    26.4692  -21.8838
            30  C1a C    28.2698  -23.5010
            31  C1a C    25.5269  -22.9482
            32  C1y C    22.3222  -21.8647
            33  O2x O    21.1051  -21.1620
            34  C1y C    19.8927  -21.8621
            35  C1y C    19.8927  -23.2621
            36  C1y C    21.1098  -23.9647
            37  C1x C    22.3222  -23.2647
            38  C1a C    18.6611  -21.1513
            39  O1a O    18.6805  -23.9619
            40  O1a O    21.1103  -25.3397
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    3  15 1
            18    7  16 2
            19   13  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   14  20 1
            24   20  21 1
            25   18  22 1
            26   11  23 1
            27   23  24 1
            28   24  25 1
            29   12  25 1
            30   10  26 2
            31   24  27 2
            32   23  28 1
            33   28  29 1
            34   28  30 1 #Up
            35   29  31 1
            36   32  15 1 #Up
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   32  37 1
            43   34  38 1 #Down
            44   35  39 1 #Up
            45   36  40 1 #Up

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