KEGG   COMPOUND: C05177Help
Entry
C05177                      Compound                               

Name
Berbamunine;
(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol
Formula
C36H40N2O6
Exact mass
596.2886
Mol weight
596.7126
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Isoquinoline alkaloid biosynthesis
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tyrosine
   Isoquinoline alkaloids
    C05177  Berbamunine
BRITE hierarchy
Other DBs
CAS: 
485-18-7
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        44
            1   C8y C    20.3927  -24.0585
            2   C1y C    21.6012  -23.3592
            3   C8y C    20.3865  -25.4573
            4   C8x C    19.1779  -23.3529
            5   C1b C    21.6073  -21.9542
            6   N1y N    22.8098  -24.0646
            7   C8x C    19.1779  -26.1627
            8   C1x C    21.5890  -26.1689
            9   C8y C    17.9631  -24.0585
            10  C8y C    22.8221  -21.2671
            11  C1x C    22.7852  -25.4573
            12  C1a C    24.0306  -23.3837
            13  C8y C    17.9631  -25.4573
            14  O1a O    16.7485  -23.3529
            15  C8x C    24.0306  -21.9727
            16  C8x C    22.8281  -19.8623
            17  O2a O    16.7485  -26.1627
            18  C8y C    25.2514  -21.2733
            19  C8x C    24.0429  -19.1628
            20  C1a C    15.5400  -25.4695
            21  O2a O    26.4540  -21.9787
            22  C8y C    25.2575  -19.8744
            23  C8y C    27.6625  -21.2856
            24  O1a O    26.4660  -19.1813
            25  C8x C    27.6686  -19.8867
            26  C8x C    28.8771  -21.9972
            27  C8x C    28.8894  -19.1873
            28  C8x C    30.0919  -21.2977
            29  C8y C    30.0979  -19.8929
            30  C1b C    31.3127  -19.2058
            31  C1y C    31.3188  -17.8008
            32  C8y C    32.5273  -17.1015
            33  N1y N    30.1102  -17.0954
            34  C8y C    32.5335  -15.7027
            35  C8x C    33.7421  -17.8071
            36  C1x C    30.1348  -15.7027
            37  C1a C    28.8894  -17.7763
            38  C8x C    33.7421  -14.9973
            39  C1x C    31.3310  -14.9911
            40  C8y C    34.9569  -17.1015
            41  C8y C    34.9569  -15.7027
            42  O1a O    36.1715  -17.8071
            43  O2a O    36.1715  -14.9973
            44  C1a C    37.3800  -15.6905
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   31  30 1 #Down
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 1
            37   34  38 2
            38   34  39 1
            39   35  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44    8  11 1
            45    9  13 2
            46   19  22 1
            47   28  29 1
            48   36  39 1
            49   40  41 2

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