KEGG   COMPOUND: C08879Help
Entry
C08879                      Compound                               

Name
Scillaren A;
Scillarenin 3-O-glucosylrhamnoside
Formula
C36H52O13
Exact mass
692.3408
Mol weight
692.7903
Structure
Mol fileKCF fileDB search
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST01 Sterols
   ST0113 Bufanolides and derivatives
    C08879  Scillaren A
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Bufanolide
    C08879  Scillaren A
BRITE hierarchy
Other DBs
CAS: 124-99-2
PubChem: 11072
ChEBI: 27831
ChEMBL: CHEMBL1697772
LIPIDMAPS: LMST01130005
KNApSAcK: C00003636
3DMET: B02487
NIKKAJI: J13.819C
KCF data Show

ATOM        49
            1   C1y C    21.2727  -22.8861
            2   O2x O    20.0758  -22.1982
            3   C1y C    21.2795  -24.2751
            4   C1y C    18.8798  -22.8935
            5   C1y C    20.0835  -24.9704
            6   C1y C    18.8808  -24.2768
            7   C1b C    17.6800  -22.2057
            8   O1a O    20.0846  -26.3478
            9   O1a O    17.6820  -24.9721
            10  C1y C    26.0635  -20.1019
            11  C1y C    26.0050  -21.4801
            12  O2x O    24.8600  -19.4200
            13  C1y C    24.8882  -22.1796
            14  O1a O    27.2784  -22.1620
            15  C1y C    23.6732  -20.1195
            16  C1y C    23.6847  -21.4979
            17  O1a O    24.8998  -23.5580
            18  C1a C    22.4666  -19.4426
            19  O2a O    22.4950  -22.2023
            20  C1z C    34.4472  -16.6646
            21  C1y C    33.2508  -17.3473
            22  C1z C    34.4589  -15.2929
            23  C1x C    36.8284  -16.6937
            24  O1a O    34.4296  -18.0419
            25  C1y C    32.0660  -16.6470
            26  C1x C    33.2508  -18.7306
            27  C1y C    35.6670  -14.6159
            28  C1x C    33.2741  -14.5926
            29  C1a C    34.4530  -13.9098
            30  C1x C    36.8459  -15.3222
            31  C1z C    30.8696  -17.3356
            32  C1x C    32.0777  -15.2696
            33  C1x C    32.0543  -19.4134
            34  C8y C    35.6787  -13.2328
            35  C2y C    30.8637  -18.7189
            36  C1x C    29.6672  -16.6470
            37  C1a C    30.8579  -15.9525
            38  C8x C    36.8692  -12.5325
            39  C8x C    34.4706  -12.5441
            40  C2x C    29.6672  -19.4076
            41  C1x C    28.4708  -17.3356
            42  C8x C    36.8635  -11.1492
            43  O7x O    34.4647  -11.1608
            44  C1y C    28.4708  -18.7189
            45  C8y C    35.6611  -10.4664
            46  O2a O    27.2745  -19.4076
            47  O6a O    35.6553   -9.0983
            48  O1a O    22.4915  -24.9684
            49  O1a O    16.4729  -22.9076
BOND        55
            1    11  14 1 #Down
            2    12  15 1
            3    13  16 1
            4    13  17 1 #Down
            5    15  18 1 #Down
            6    16  19 1 #Up
            7    15  16 1
            8     1   2 1
            9     1   3 1
            10    2   4 1
            11    3   5 1
            12    4   6 1
            13    4   7 1 #Up
            14    5   8 1 #Up
            15    6   9 1 #Down
            16    5   6 1
            17   20  21 1
            18   20  22 1
            19   20  23 1
            20   20  24 1 #Up
            21   21  25 1
            22   21  26 1
            23   22  27 1
            24   22  28 1
            25   22  29 1 #Up
            26   23  30 1
            27   25  31 1
            28   25  32 1
            29   26  33 1
            30   27  34 1
            31   31  35 1
            32   31  36 1
            33   31  37 1 #Up
            34   34  38 1
            35   34  39 2
            36   35  40 2
            37   36  41 1
            38   38  42 2
            39   39  43 1
            40   40  44 1
            41   42  45 1
            42   44  46 1 #Up
            43   45  47 2
            44   27  30 1
            45   28  32 1
            46   33  35 1
            47   41  44 1
            48   43  45 1
            49   10  46 1 #Up
            50    1  19 1 #Up
            51   10  11 1
            52    3  48 1 #Down
            53   10  12 1
            54   11  13 1
            55    7  49 1

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