KEGG   COMPOUND: C09461Help
Entry
C09461                      Compound                               

Name
Hernandezine
Formula
C39H44N2O7
Exact mass
652.3149
Mol weight
652.7759
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tyrosine
   Isoquinoline alkaloids
    C09461  Hernandezine
BRITE hierarchy
Other DBs
CAS: 6681-13-6
PubChem: 11652
ChEBI: 5677
ChEMBL: CHEMBL504936
KNApSAcK: C00001866
3DMET: B02989
NIKKAJI: J12.754J
LinkDB All DBs
KCF data Show

ATOM        48
            1   C8y C    27.3162  -14.7914
            2   C8y C    28.4913  -15.4751
            3   C8y C    27.3219  -13.4287
            4   C1y C    26.1233  -15.4751
            5   C8y C    29.6794  -14.7914
            6   O2x O    28.5169  -18.4237
            7   C8y C    28.4913  -12.7497
            8   C1x C    26.1524  -12.7438
            9   C1x C    26.1117  -16.8264
            10  N1y N    24.9655  -14.7727
            11  C8y C    29.6794  -13.4287
            12  O2a O    30.8545  -15.4751
            13  C8y C    29.8741  -19.1834
            14  O2a O    28.4854  -11.3926
            15  C1x C    24.9947  -13.4287
            16  C8x C    23.7775  -16.8088
            17  C1a C    23.7775  -15.4402
            18  O2a O    30.8545  -12.7497
            19  C1a C    32.0181  -14.7914
            20  C8x C    29.8738  -20.5463
            21  C8y C    30.9444  -18.4345
            22  C1a C    29.6620  -10.7322
            23  C8x C    22.5964  -17.4866
            24  C1a C    32.0240  -13.4287
            25  C8y C    31.1540  -21.1541
            26  C8x C    32.2303  -19.0670
            27  O2a O    30.9561  -17.0716
            28  C8y C    22.5906  -18.8552
            29  C8x C    24.9597  -18.8611
            30  C8y C    32.2245  -20.4110
            31  C1y C    31.1610  -22.5170
            32  C1a C    32.0264  -16.3415
            33  C8y C    23.7659  -19.5401
            34  O2a O    21.4213  -19.5285
            35  C1x C    33.4357  -21.0202
            36  C1x C    28.9007  -23.4702
            37  N1y N    32.3711  -23.1249
            38  C1x C    33.4940  -22.3701
            39  C8y C    27.2693  -22.8493
            40  C1a C    32.3594  -24.4760
            41  C8x C    26.1233  -20.8376
            42  C8x C    27.3162  -21.4876
            43  C8x C    26.1816  -23.5632
            44  C8y C    24.9597  -21.5458
            45  C8x C    24.9888  -22.9145
            46  C8y C    25.0079  -17.4883
            47  O2x O    23.7736  -20.8540
            48  C1a C    21.4153  -20.8711
BOND        54
            1     1   3 2
            2     1   4 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1 #Down
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   10  17 1
            15   11  18 1
            16   12  19 1
            17   13  20 2
            18   13  21 1
            19   14  22 1
            20   16  23 1
            21   16  46 2
            22   18  24 1
            23   20  25 1
            24   21  26 2
            25   21  27 1
            26   23  28 2
            27   46  29 1
            28   25  30 2
            29   25  31 1
            30   27  32 1
            31   28  33 1
            32   28  34 1
            33   30  35 1
            34   31  36 1 #Up
            35   31  37 1
            36   33  47 1
            37   35  38 1
            38   36  39 1
            39   37  40 1
            40   39  42 2
            41   39  43 1
            42   41  44 2
            43   43  45 2
            44    7  11 2
            45   10  15 1
            46   26  30 1
            47   29  33 2
            48   37  38 1
            49   41  42 1
            50   44  45 1
            51    9  46 1
            52    1   2 1
            53   44  47 1
            54   34  48 1

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