KEGG   COMPOUND: C16841Help
Entry
C16841                      Compound                               

Name
Squalamine
Formula
C34H65N3O5S
Exact mass
627.4645
Mol weight
627.962
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 148717-90-2
PubChem: 96023365
ChEBI: 80765
ChEMBL: CHEMBL444929
KNApSAcK: C00029041
NIKKAJI: J791.550K
LinkDB All DBs
KCF data Show

ATOM        43
            1   C1x C    27.2759  -23.9359
            2   C1y C    27.2759  -25.3305
            3   C1x C    28.4614  -26.0279
            4   C1y C    29.6469  -25.3305
            5   C1z C    29.6469  -23.9359
            6   C1x C    28.4614  -23.2385
            7   C1x C    30.8324  -26.0279
            8   C1y C    32.0876  -25.3305
            9   C1y C    32.0876  -23.9359
            10  C1y C    30.8324  -23.2385
            11  C1y C    33.2731  -23.2385
            12  C1z C    33.2731  -21.8438
            13  C1x C    32.0876  -21.2162
            14  C1x C    30.8324  -21.8438
            15  C1a C    29.6469  -22.5412
            16  N1b N    26.0904  -26.0279
            17  C1a C    33.2731  -20.5189
            18  O1a O    33.2731  -26.0279
            19  C1b C    24.9050  -25.3305
            20  C1b C    23.7195  -26.0279
            21  C1b C    22.5340  -25.3305
            22  N1b N    21.3485  -26.0279
            23  C1b C    20.2328  -25.3305
            24  C1x C    35.6440  -23.2385
            25  C1x C    35.6440  -21.8438
            26  C1y C    34.4585  -21.2162
            27  C1c C    34.4585  -19.8215
            28  C1b C    35.6440  -19.1242
            29  C1a C    33.2731  -19.1242
            30  C1b C    36.8295  -19.8215
            31  C1c C    38.0150  -19.1242
            32  C1c C    39.1307  -19.8215
            33  O2a O    38.0150  -17.7295
            34  C1a C    40.2465  -19.1242
            35  C1a C    39.1307  -21.2162
            36  S4a S    36.7598  -17.0322
            37  O1d O    35.5743  -16.4046
            38  O1d O    37.4571  -15.8467
            39  O1d O    36.0624  -18.2874
            40  C1b C    19.0473  -26.0279
            41  C1b C    17.8618  -25.3305
            42  C1b C    16.6066  -26.0279
            43  N1a N    15.4211  -25.3305
BOND        46
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    5  15 1 #Up
            18   12  17 1 #Up
            19    8  18 1 #Down
            20   22  23 1
            21   11  24 1
            22   24  25 1
            23   25  26 1
            24   12  26 1
            25   26  27 1
            26   27  28 1
            27   27  29 1 #Down
            28   28  30 1
            29   30  31 1
            30   31  32 1
            31   31  33 1 #Up
            32   32  34 1
            33   32  35 1
            34   33  36 1
            35   36  37 1
            36   36  38 2
            37   36  39 2
            38    2  16 1 #Up
            39   16  19 1
            40   19  20 1
            41   20  21 1
            42   21  22 1
            43   23  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1

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