KEGG   COMPOUND: C11814Help
Entry
C11814                      Compound                               

Name
Demethylisoalangiside
Formula
C24H29NO10
Exact mass
491.1791
Mol weight
491.4878
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Isoquinoline alkaloid biosynthesis
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tyrosine
   Isoquinoline alkaloids
    C11814  Demethylisoalangiside
BRITE hierarchy
Other DBs
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
KCF data Show

ATOM        35
            1   C1y C    25.3302  -16.7061
            2   C8y C    24.1104  -16.0117
            3   N1y N    26.5442  -16.0234
            4   C1x C    25.3128  -18.1068
            5   C8y C    24.0464  -14.6110
            6   C8x C    22.9083  -16.7120
            7   C5x C    27.7406  -16.7294
            8   C1x C    26.5499  -14.6227
            9   C1y C    26.5266  -18.8130
            10  C1x C    25.3361  -13.9107
            11  C8x C    22.9083  -13.9049
            12  C8y C    21.6885  -16.0117
            13  C2y C    27.7289  -18.1301
            14  O5x O    28.9487  -16.0174
            15  C1y C    26.5092  -20.2078
            16  C8y C    21.6885  -14.6110
            17  O1a O    20.4747  -16.7120
            18  C2x C    28.9311  -18.8362
            19  C1y C    27.6996  -20.9081
            20  C2b C    25.2837  -20.8905
            21  O1a O    20.4747  -13.9049
            22  O2x O    28.9136  -20.2311
            23  O2a O    27.6880  -22.3088
            24  C2a C    25.2777  -22.2971
            25  C1y C    28.9020  -23.0149
            26  O2x O    28.9020  -24.4156
            27  C1y C    30.1158  -22.3145
            28  C1y C    30.1158  -25.1159
            29  C1y C    31.3298  -23.0208
            30  O1a O    30.1100  -20.9081
            31  C1y C    31.3298  -24.4215
            32  C1b C    30.0984  -26.5106
            33  O1a O    32.5436  -22.3029
            34  O1a O    32.5319  -25.1159
            35  O1a O    31.3122  -27.2169
BOND        39
            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

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