KEGG   COMPOUND: C08876
Entry
C08876                      Compound                               
Name
Neriifolin;
Digitoxigenin 3-(alpha-L-thevetoside)
Formula
C30H46O8
Exact mass
534.3193
Mol weight
534.6814
Structure
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  23-Carbon atoms
   Cardanolide derivatives
    C08876  Neriifolin
Lipids [BR:br08002]
 ST  Sterol lipids
  ST01 Sterols
   ST0112 Cardanolides and derivatives
    C08876  Neriifolin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cardanolide
    C08876  Neriifolin
Glycosides [BR:br08021]
 O-glycosides
  Cardiac glycosides
   C08876  Neriifolin
Other DBs
CAS: 466-07-9
PubChem: 11069
ChEBI: 7522
LIPIDMAPS: LMST01120021
KNApSAcK: C00003632
3DMET: B02484
NIKKAJI: J12.074J
KCF data

ATOM        38
            1   C1y C    22.8209  -20.5819
            2   C1y C    22.8381  -21.9643
            3   O2x O    21.6111  -19.9027
            4   C1y C    21.6502  -22.6706
            5   O1a O    24.0480  -22.6436
            6   C1y C    20.4234  -20.6089
            7   C1y C    20.4376  -21.9966
            8   O2a O    21.6616  -24.0634
            9   C1a C    19.2107  -19.9349
            10  O1a O    19.2468  -22.7079
            11  C1a C    20.4739  -24.7694
            12  C1y C    28.9938  -17.4527
            13  C1x C    29.0054  -16.0711
            14  C1z C    27.7116  -18.1434
            15  C1y C    30.1822  -18.1552
            16  C1x C    30.1996  -15.3860
            17  C1y C    27.7059  -19.5308
            18  C1x C    26.5876  -17.4527
            19  C1a C    27.7001  -16.7560
            20  C1z C    31.3763  -17.4703
            21  C1x C    30.1822  -19.5425
            22  C1z C    31.3938  -16.0946
            23  C1x C    26.5876  -20.2216
            24  C1x C    28.9819  -20.2275
            25  C1x C    25.3874  -18.1434
            26  C1x C    33.7705  -17.4995
            27  O1a O    31.3644  -18.8518
            28  C1y C    32.5941  -15.4154
            29  C1a C    31.3880  -14.7071
            30  C1y C    25.3874  -19.5308
            31  C1x C    33.7179  -16.1238
            32  C2y C    32.5881  -14.0280
            33  O2a O    24.1816  -20.2216
            34  C2x C    33.9696  -14.0280
            35  C1x C    32.1667  -12.7166
            36  C7x C    34.4030  -12.7166
            37  O7x O    33.2789  -11.9028
            38  O6a O    35.7201  -12.2893
BOND        43
            1     6   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     2   5 1 #Up
            6     3   6 1
            7     4   7 1
            8     4   8 1 #Down
            9     6   9 1 #Down
            10    7  10 1 #Up
            11   12  13 1
            12   12  14 1
            13   12  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 1
            17   14  19 1 #Up
            18   15  20 1
            19   15  21 1
            20   16  22 1
            21   17  23 1
            22   17  24 1
            23   18  25 1
            24   20  26 1
            25   20  27 1 #Up
            26   22  28 1
            27   22  29 1 #Up
            28   23  30 1
            29   26  31 1
            30   28  32 1
            31   30  33 1 #Up
            32   32  34 2
            33   32  35 1
            34   34  36 1
            35   35  37 1
            36   36  38 2
            37   20  22 1
            38   21  24 1
            39   25  30 1
            40   28  31 1
            41   36  37 1
            42    8  11 1
            43    1  33 1 #Up

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