KEGG   COMPOUND: C19914Help
Entry
C19914                      Compound                               
Name
Myriocin;
Thermozymocidin;
ISP-1
Formula
C21H39NO6
Exact mass
401.2777
Mol weight
401.5375
Structure
Mol fileKCF fileDB searchJmolKegDraw
Comment
Source: Isaria sinclairii
Target: sphingosine-1-phosphate (S1P) receptor 1 agonist [KO:K04288]
Lead compound of Fingolimod [DR:D10001]
Other DBs
CAS: 
35891-70-4
PubChem: 
KNApSAcK: 
KCF data Show

ATOM        28
            1   C1a C    10.2200  -18.2000
            2   C1b C    11.4324  -18.9000
            3   C1b C    12.6449  -18.2000
            4   C1b C    13.8573  -18.9000
            5   C1b C    15.0697  -18.2000
            6   C1b C    16.2822  -18.9000
            7   C5a C    17.4946  -18.2000
            8   C1b C    18.7070  -18.9000
            9   C1b C    19.9195  -18.2000
            10  C1b C    21.1319  -18.9000
            11  C1b C    22.3444  -18.2000
            12  C1b C    23.5568  -18.9000
            13  C1b C    24.7692  -18.2000
            14  C2b C    25.9817  -18.9000
            15  C2b C    27.1941  -18.2000
            16  C1b C    28.4065  -18.9000
            17  O5a O    17.4946  -16.8000
            18  C1c C    29.6290  -18.1941
            19  C1c C    30.8296  -18.8874
            20  C1d C    32.0144  -18.2034
            21  C1b C    33.2070  -18.8921
            22  O1a O    29.6290  -16.8001
            23  O1a O    30.8298  -20.2997
            24  C6a C    32.0145  -16.8002
            25  O6a O    33.2086  -16.1108
            26  O6a O    30.7838  -16.0894
            27  N1a N    33.2268  -17.0834
            28  O1a O    34.3958  -18.2058
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    7  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   18  22 1 #Up
            22   19  23 1 #Up
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26   20  27 1 #Up
            27   21  28 1

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