KEGG   COMPOUND: C16746Help
Entry
C16746                      Compound                               

Name
Discodermolide
Formula
C33H55NO8
Exact mass
593.3928
Mol weight
593.7917
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 127943-53-7
PubChem: 96023270
ChEBI: 80700
ChEMBL: CHEMBL317112 CHEMBL364447
KNApSAcK: C00047620
PDB-CCD: 7AK[PDBj]
NIKKAJI: J705.769E
LinkDB All DBs
KCF data Show

ATOM        42
            1   C1y C    14.2297  -15.3577
            2   C1y C    14.2297  -16.7603
            3   C1y C    15.4444  -17.4616
            4   C1y C    16.6591  -16.7603
            5   O7x O    16.6591  -15.3577
            6   C7x C    15.4444  -14.6564
            7   O6a O    15.4444  -13.2539
            8   C1a C    13.0150  -14.6564
            9   O1a O    13.0150  -17.4616
            10  C1a C    15.4444  -18.8640
            11  C1b C    17.8925  -17.4726
            12  C1c C    19.1000  -16.7756
            13  C2b C    20.2845  -17.4597
            14  C2b C    21.6871  -17.4597
            15  C1c C    22.8782  -16.7603
            16  C1c C    24.0930  -17.4616
            17  C1c C    25.3076  -16.7603
            18  C2b C    26.5223  -17.4616
            19  C2c C    27.9249  -17.4616
            20  C1b C    29.1198  -16.7603
            21  C1c C    30.3346  -17.4616
            22  C1c C    31.5492  -16.7603
            23  C1c C    32.7639  -17.4616
            24  C1c C    33.9786  -16.7603
            25  C1c C    35.1933  -17.4616
            26  C2b C    36.4080  -16.7603
            27  C2b C    37.8106  -16.7603
            28  C2b C    39.0082  -17.4616
            29  C2a C    40.4108  -17.4616
            30  O1a O    19.1005  -15.3581
            31  C1a C    22.8730  -15.3578
            32  C1a C    35.1933  -18.8642
            33  O1a O    24.0930  -18.8640
            34  C1a C    25.3076  -15.3577
            35  C1a C    30.3346  -18.8640
            36  O1a O    31.5492  -15.3577
            37  C1a C    32.7639  -18.8641
            38  O7a O    33.9786  -15.3580
            39  C7a C    35.2141  -14.6443
            40  N1a N    36.4224  -15.3418
            41  O6a O    35.2139  -13.2538
            42  C1a C    27.8705  -18.8100
BOND        42
            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     6   7 2
            8     1   8 1 #Up
            9     2   9 1 #Down
            10    3  10 1 #Down
            11    4  11 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   12  30 1 #Down
            31   15  31 1 #Down
            32   25  32 1 #Down
            33   16  33 1 #Up
            34   17  34 1 #Up
            35   21  35 1 #Up
            36   22  36 1 #Up
            37   23  37 1 #Up
            38   24  38 1 #Up
            39   38  39 1
            40   39  40 1
            41   39  41 2
            42   19  42 1

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