KEGG   COMPOUND: C17460
Entry
C17460                      Compound                               

Name
Alisol B
Formula
C30H48O4
Exact mass
472.3553
Mol weight
472.6997
Structure
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Protostanes
    C17460  Alisol B
Major components of natural products [BR:br08323]
 Crude drugs
  Alisma rhizome
   C17460  Alisol B
Other DBs
CAS: 18649-93-9
PubChem: 96023808
ChEBI: 81104
ChEMBL: CHEMBL2059712 CHEMBL421220
KNApSAcK: C00029663
NIKKAJI: J16.649I
KCF data

ATOM        34
            1   C1y C    34.9574  -23.3029
            2   C1z C    36.1397  -23.9984
            3   C1z C    33.7749  -23.9289
            4   C1y C    34.9574  -21.9119
            5   C1z C    37.3221  -23.3029
            6   C1x C    36.1397  -25.3199
            7   C1y C    33.7749  -25.3199
            8   C1x C    32.5926  -23.3029
            9   C1a C    33.7749  -22.6074
            10  C1x C    36.1397  -21.2164
            11  C2y C    37.3221  -21.9119
            12  C1x C    39.6867  -23.3029
            13  C1a C    37.3221  -24.6243
            14  C1x C    34.9574  -26.0153
            15  C1z C    32.5926  -26.0153
            16  C1x C    31.4103  -23.9289
            17  C2y C    38.5044  -21.2859
            18  C1x C    39.6867  -21.9815
            19  C5x C    31.4103  -25.3199
            20  C1c C    38.5044  -19.8950
            21  C1b C    39.6867  -19.1994
            22  C1a C    37.3221  -19.1994
            23  C1c C    40.8691  -19.8950
            24  C1y C    42.0514  -19.1994
            25  O5x O    30.2279  -26.0153
            26  O1a O    33.7054  -21.2164
            27  O1a O    40.8691  -21.2859
            28  C1a C    33.2186  -27.5454
            29  C1a C    31.9667  -27.5454
            30  C1z C    43.4425  -19.1994
            31  O2x O    42.7470  -18.0171
            32  C1a C    44.6249  -19.8950
            33  C1a C    44.6249  -18.5040
            34  C1a C    36.1397  -22.7403
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   17  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   23  24 1
            24    7  14 1
            25   10  11 1
            26   16  19 1
            27   17  18 1
            28   19  25 2
            29    4  26 1 #Up
            30   23  27 1 #Up
            31   15  28 1
            32   15  29 1
            33   24  30 1
            34   30  31 1
            35   24  31 1 #Up
            36   30  32 1
            37   30  33 1
            38    2  34 1 #Down

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