KEGG   COMPOUND: C08896Help
Entry
C08896                      Compound                               

Name
Digitogenin
Formula
C27H44O5
Exact mass
448.3189
Mol weight
448.6353
Structure
Mol fileKCF fileDB search
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  27-Carbon atoms
   Spirostan derivatives
    C08896  Digitogenin
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST01 Sterols
   ST0108 Spirostanols and derivatives
    C08896  Digitogenin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Spirostan
    C08896  Digitogenin
BRITE hierarchy
Other DBs
CAS: 511-34-2
PubChem: 11089
ChEBI: 28431
LIPIDMAPS: LMST01080004
KNApSAcK: C00003573
3DMET: B02504
NIKKAJI: J6.267G
KCF data Show

ATOM        32
            1   C1z C    28.8581  -16.6477
            2   C1y C    30.0333  -15.9869
            3   C1y C    28.8404  -17.9865
            4   C1x C    27.6945  -15.9635
            5   C1a C    28.8521  -15.2969
            6   C1y C    31.1326  -16.6768
            7   C1y C    30.0333  -14.6363
            8   C1y C    27.6769  -18.6590
            9   C1y C    31.1677  -18.0159
            10  C1x C    26.5193  -16.6243
            11  O2x O    32.3604  -15.9928
            12  C1z C    32.3604  -14.6363
            13  C1a C    29.0744  -13.6832
            14  C1y C    26.5076  -17.9808
            15  C1x C    27.6769  -20.0038
            16  O1a O    32.1149  -18.9748
            17  C1x C    33.5299  -15.3146
            18  O2x O    32.3662  -13.2915
            19  C1z C    25.3381  -18.6473
            20  C1x C    26.4959  -20.6762
            21  C1x C    34.6934  -14.6421
            22  C1x C    33.5299  -12.6190
            23  C1y C    25.3323  -19.9921
            24  C1x C    24.1746  -17.9748
            25  C1a C    25.3264  -17.2966
            26  C1y C    34.6992  -13.2973
            27  C1x C    24.1746  -20.6704
            28  C1y C    22.9993  -18.6473
            29  C1a C    35.8686  -12.6190
            30  C1y C    22.9993  -19.9921
            31  O1a O    21.8300  -17.9748
            32  O1a O    21.8300  -20.6704
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    8  15 1
            15    9  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   28  31 1 #Down
            31   30  32 1 #Up
            32    6   9 1
            33   10  14 1
            34   11  12 1
            35   20  23 1
            36   22  26 1
            37   28  30 1

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