KEGG   COMPOUND: C08954Help
Entry
C08954                      Compound                               

Name
alpha-Hederin
Formula
C41H66O12
Exact mass
750.4554
Mol weight
750.9555
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Oleananes
    C08954  alpha-Hederin
BRITE hierarchy
Other DBs
CAS: 27013-91-8
PubChem: 11146
ChEBI: 69370
ChEMBL: CHEMBL447565
KNApSAcK: C00003528
3DMET: B02556
NIKKAJI: J17.197B
LinkDB All DBs
KCF data Show

ATOM        53
            1   C1y C    17.9091  -19.2481
            2   C1y C    17.9306  -20.6443
            3   O2x O    16.6910  -18.5587
            4   O2a O    19.1489  -21.3339
            5   C1y C    16.7181  -21.3554
            6   C1x C    15.4865  -19.2674
            7   C1y C    19.1545  -22.7345
            8   C1y C    15.5002  -20.6658
            9   O1a O    16.7340  -22.7615
            10  C1y C    20.3746  -23.4318
            11  O2x O    17.9472  -23.4482
            12  O1a O    14.2927  -21.3796
            13  C1y C    20.3905  -24.8382
            14  O1a O    21.5924  -22.7238
            15  C1y C    17.9499  -24.8537
            16  C1y C    19.1729  -25.5463
            17  O1a O    21.6057  -25.5328
            18  C1a C    16.7402  -25.5597
            19  O1a O    19.1807  -26.9547
            20  C1z C    25.1996  -16.4684
            21  C1z C    26.4128  -15.7802
            22  C1y C    23.9924  -15.7626
            23  C1x C    25.1996  -17.8680
            24  C1a C    25.7422  -15.1270
            25  C2y C    26.4245  -14.3805
            26  C1x C    27.6025  -16.4858
            27  C1a C    26.3952  -17.1740
            28  C1z C    22.7734  -16.4567
            29  C1x C    24.0040  -14.3629
            30  C1x C    23.9807  -18.5679
            31  C1y C    27.6375  -13.6980
            32  C2x C    25.2230  -13.6689
            33  C1x C    28.8215  -15.8093
            34  C1y C    22.7677  -17.8563
            35  C1x C    21.5604  -15.7569
            36  C1a C    22.7617  -15.0511
            37  C1z C    28.8331  -14.4155
            38  C1x C    27.6550  -12.3042
            39  C1z C    21.5604  -18.5621
            40  C1x C    20.3414  -16.4567
            41  C1x C    30.0521  -13.7330
            42  C6a C    30.0404  -15.1094
            43  C1z C    28.8739  -11.6276
            44  C1y C    20.3414  -17.8563
            45  C1b C    21.9161  -19.9152
            46  C1a C    20.8488  -19.7752
            47  C1x C    29.9995  -12.3392
            48  O6a O    31.2534  -14.4038
            49  O6a O    30.0345  -16.5092
            50  C1a C    29.5680  -10.4087
            51  C1a C    28.1624  -10.4087
            52  O2a O    19.1284  -18.5621
            53  O1a O    23.1633  -20.6982
BOND        59
            1    13  17 1 #Down
            2    15  18 1 #Down
            3    16  19 1 #Up
            4     6   8 1
            5    15  16 1
            6     1   2 1
            7     1   3 1
            8     2   4 1 #Down
            9     2   5 1
            10    3   6 1
            11    7   4 1 #Up
            12    5   8 1
            13    5   9 1 #Up
            14    7  10 1
            15    7  11 1
            16    8  12 1 #Up
            17   10  13 1
            18   10  14 1 #Down
            19   11  15 1
            20   13  16 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
            24   20  24 1 #Up
            25   21  25 1
            26   21  26 1
            27   21  27 1 #Down
            28   22  28 1
            29   22  29 1
            30   23  30 1
            31   25  31 1
            32   25  32 2
            33   26  33 1
            34   28  34 1
            35   28  35 1
            36   28  36 1 #Up
            37   31  37 1
            38   31  38 1
            39   34  39 1
            40   35  40 1
            41   37  41 1
            42   37  42 1 #Up
            43   38  43 1
            44   39  44 1
            45   39  45 1 #Down
            46   39  46 1 #Up
            47   41  47 1
            48   42  48 1
            49   42  49 2
            50   43  50 1
            51   43  51 1
            52   44  52 1 #Up
            53   29  32 1
            54   30  34 1
            55   33  37 1
            56   40  44 1
            57   43  47 1
            58    1  52 1 #Up
            59   45  53 1

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