KEGG   COMPOUND: C20259Help
Entry
C20259                      Compound                               

Name
Mertansine;
DM 1
Formula
C35H48ClN3O10S
Exact mass
737.2749
Mol weight
738.2877
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 139504-50-0
PubChem: 163311999
ChEBI: 82755
LinkDB All DBs
KCF data Show

ATOM        50
            1   N1x N    16.1000  -11.1300
            2   C1z C    16.1000  -12.5300
            3   C1x C    17.3124  -13.2300
            4   C1y C    18.5249  -12.5300
            5   O7x O    18.5249  -11.1300
            6   C7x C    17.3124  -10.4300
            7   C1y C    14.8876  -13.2300
            8   C2x C    13.6751  -12.5300
            9   C2x C    12.4627  -13.2300
            10  C1y C    19.7560  -13.2410
            11  O6a O    17.3124   -9.0302
            12  C2x C    12.4627  -14.6300
            13  C2y C    11.2482  -15.3312
            14  C1x C    11.2482  -16.7312
            15  C8y C    12.4764  -17.4403
            16  C8x C    12.4762  -18.8299
            17  C8y C    13.6885  -19.5301
            18  C8y C    14.9011  -18.8303
            19  C8y C    14.9013  -17.4407
            20  C8x C    13.6889  -16.7405
            21  N1y N    16.1224  -16.7300
            22  C5x C    17.3349  -17.4300
            23  C1x C    18.5473  -16.7300
            24  C1y C    19.8996  -17.0923
            25  C1z C    20.8895  -15.6824
            26  C1y C    19.7695  -14.6100
            27  C1a C    10.0517  -14.6402
            28  O2a O    13.6883  -20.9296
            29  C1a C    12.4996  -21.6160
            30  X   Cl   16.1199  -19.5343
            31  O5x O    17.3349  -18.8300
            32  C1a C    16.1199  -15.3301
            33  O1a O    16.1000  -13.9300
            34  C1a C    20.9684  -12.5410
            35  O2x O    21.1218  -14.2477
            36  C1a C    22.2195  -14.8424
            37  O7a O    21.3724  -18.1300
            38  C7a C    22.5849  -17.4300
            39  C1c C    23.7973  -18.1300
            40  N1c N    25.0097  -17.4300
            41  C5a C    26.2222  -18.1300
            42  C1b C    27.4346  -17.4300
            43  C1b C    28.6470  -18.1300
            44  O6a O    22.5849  -16.0300
            45  C1a C    23.7973  -19.5300
            46  C1a C    25.0097  -16.0301
            47  O5a O    26.2222  -19.5297
            48  O2a O    14.8876  -11.9700
            49  C1a C    13.6752  -11.1300
            50  S1a S    29.8466  -17.4373
BOND        53
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    4  10 1
            11    6  11 2
            12    9  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   10  26 1
            29   13  27 1
            30   17  28 1
            31   28  29 1
            32   18  30 1
            33   22  31 2
            34   21  32 1
            35    2  33 1 #Up
            36   10  34 1 #Up
            37   26  35 1
            38   25  35 1 #Up
            39   25  36 1 #Down
            40   24  37 1 #Down
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   38  44 2
            48   39  45 1 #Up
            49   40  46 1
            50   41  47 2
            51    7  48 1 #Down
            52   48  49 1
            53   43  50 1

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