KEGG   COMPOUND: C11815Help
Entry
C11815                      Compound                               

Name
Isoalangiside
Formula
C25H31NO10
Exact mass
505.1948
Mol weight
505.5143
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Isoquinoline alkaloid biosynthesis
Other DBs
CAS: 
57128-91-3
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        36
            1   C1y C    25.9172  -16.7021
            2   C8y C    24.6973  -16.0076
            3   N1y N    27.1312  -16.0193
            4   C1x C    25.8997  -18.1029
            5   C8y C    24.7033  -14.6069
            6   C8x C    23.4951  -16.7080
            7   C5x C    28.3277  -16.7255
            8   C1x C    27.1370  -14.6186
            9   C1y C    27.1136  -18.8092
            10  C1x C    25.9231  -13.9065
            11  C8x C    23.4951  -13.9007
            12  C8y C    22.2753  -16.0076
            13  C2y C    28.3160  -18.1262
            14  O5x O    29.5359  -16.0134
            15  C1y C    27.0962  -20.2040
            16  C8y C    22.2753  -14.6069
            17  O1a O    21.0614  -16.7080
            18  C2x C    29.5183  -18.8324
            19  C1y C    28.2867  -20.9044
            20  C2b C    25.8706  -20.8868
            21  O2a O    21.0614  -13.9007
            22  O2x O    29.5708  -20.2274
            23  O2a O    28.2751  -22.3052
            24  C2a C    25.9347  -22.2935
            25  C1y C    29.4891  -23.0113
            26  O2x O    29.4891  -24.4121
            27  C1y C    30.7030  -22.3109
            28  C1y C    30.7030  -25.1124
            29  C1y C    31.9171  -23.0172
            30  O1a O    30.6973  -20.9044
            31  C1y C    31.9171  -24.4180
            32  C1b C    30.8256  -26.5073
            33  O1a O    33.1310  -22.2992
            34  O1a O    33.1193  -25.1124
            35  O1a O    31.8995  -27.2136
            36  C1a C    19.8498  -14.5950
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   18  22 1
            22   19  23 1 #Up
            23   20  24 2
            24   25  23 1 #Up
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1 #Up
            33   31  34 1 #Down
            34   32  35 1
            35    8  10 1
            36    9  13 1
            37   12  16 1
            38   19  22 1
            39   29  31 1
            40   21  36 1

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