KEGG   COMPOUND: C11668
Entry
C11668                      Compound                               
Name
7-Dehydrologanin tetraacetate
Formula
C25H32O14
Exact mass
556.1792
Mol weight
556.5132
Structure
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0102 C10 isoprenoids (monoterpenes)
    PR010207 Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids
     C11668  7-Dehydrologanin tetraacetate
Glycosides [BR:br08021]
 O-glycosides
  Iridoid glycosides
   C11668  7-Dehydrologanin tetraacetate
Other DBs
PubChem: 13833
ChEBI: 2258
LIPIDMAPS: LMPR0102070033
3DMET: B04299
NIKKAJI: J1.282.675C
LinkDB
KCF data

ATOM        39
            1   C7a C    24.0971  -18.2755
            2   O7a O    25.3296  -18.9875
            3   O6a O    24.0971  -16.8588
            4   C1a C    22.8677  -18.9880
            5   O2a O    31.3892  -18.1452
            6   C1y C    30.1636  -19.0348
            7   O2x O    28.9587  -18.3152
            8   C1y C    30.1557  -20.4377
            9   C1y C    27.7481  -19.0279
            10  C1y C    28.9432  -21.1210
            11  O7a O    31.3919  -21.1381
            12  C1y C    27.7404  -20.4309
            13  C1b C    26.5384  -18.3091
            14  O7a O    28.9404  -22.5267
            15  O7a O    26.5228  -21.1151
            16  C7a C    32.6245  -21.8403
            17  O6a O    32.6266  -23.2536
            18  C1a C    33.8430  -21.1278
            19  C7a C    28.9445  -23.9348
            20  O6a O    27.7298  -24.6372
            21  C1a C    30.1553  -24.6438
            22  C7a C    25.2956  -21.8247
            23  O6a O    24.0816  -21.1026
            24  C1a C    25.2858  -23.2225
            25  C1y C    31.3770  -16.6262
            26  C1y C    30.1890  -15.9237
            27  C1y C    30.1890  -14.5417
            28  C1y C    28.8724  -16.3484
            29  C2y C    31.3770  -13.8625
            30  C1x C    28.8784  -14.1286
            31  O2x O    32.5758  -15.9237
            32  C5x C    28.0821  -15.2269
            33  C1a C    27.7707  -17.2962
            34  C2x C    32.5758  -14.5417
            35  C7a C    31.3712  -12.4921
            36  O7a O    32.5582  -11.8197
            37  O6a O    30.1773  -11.8257
            38  C1a C    33.7396  -12.4921
            39  O5x O    26.6868  -15.2176
BOND        41
            1     8  11 1 #Down
            2    19  21 1
            3     9  12 1
            4     9  13 1 #Up
            5    22  15 1
            6    22  23 2
            7    10  14 1 #Up
            8    22  24 1
            9    12  15 1 #Down
            10   25   5 1 #Up
            11   10  12 1
            12   13   2 1
            13    6   5 1 #Up
            14    6   7 1
            15    6   8 1
            16    7   9 1
            17    1   4 1
            18    1   2 1
            19   16  11 1
            20   16  17 2
            21    1   3 2
            22   16  18 1
            23    8  10 1
            24   19  14 1
            25   26  27 1
            26   26  25 1
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30   25  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 2
            34   29  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   30  32 1
            39   31  34 1
            40   19  20 2
            41   32  39 2

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