KEGG   COMPOUND: C10307
Entry
C10307                      Compound                               

Name
Cascaroside A
Formula
C27H32O14
Exact mass
580.1792
Mol weight
580.5346
Structure
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK13 Aromatic polyketides
   PK1304 Anthracenes and phenanthrenes
    C10307  Cascaroside A
Phytochemical compounds [BR:br08003]
 Polyketides
  Anthraquinones
   Anthrone type
    C10307  Cascaroside A
Other DBs
CAS: 53823-08-8
PubChem: 12493
ChEBI: 3446
LIPIDMAPS: LMPK13040003
KNApSAcK: C00002799
3DMET: B03727
NIKKAJI: J10.854E
KCF data

ATOM        41
            1   C1y C    27.1182  -19.6116
            2   C8y C    25.9172  -18.9063
            3   C8y C    28.3306  -18.9120
            4   C1y C    27.1182  -21.0107
            5   C8y C    25.9231  -17.5071
            6   C8x C    24.7104  -19.6058
            7   C8y C    28.3423  -17.5129
            8   C8x C    29.5374  -19.6173
            9   O2x O    25.9114  -21.7044
            10  C1y C    28.3306  -21.7103
            11  C8y C    24.7104  -16.8016
            12  C5x C    27.1298  -16.8076
            13  C8x C    23.4920  -18.9063
            14  C8y C    29.5607  -16.8250
            15  C8y C    30.8258  -18.9353
            16  C1y C    25.9055  -23.1094
            17  C1y C    28.3306  -23.1152
            18  O1a O    29.5491  -21.0048
            19  O2a O    24.7104  -15.3968
            20  C8x C    23.4920  -17.5071
            21  O5x O    27.1356  -15.4025
            22  C8x C    30.7675  -17.5362
            23  O1a O    29.5724  -15.4201
            24  C1b C    31.9625  -19.6407
            25  C1y C    27.1122  -23.8090
            26  C1b C    24.6930  -23.8031
            27  O1a O    29.5431  -23.8147
            28  C1y C    23.4979  -14.6972
            29  O1a O    33.1867  -18.9587
            30  O1a O    27.1122  -25.2079
            31  O2x O    23.5037  -13.3040
            32  C1y C    22.2912  -15.4025
            33  C1y C    22.2912  -12.5985
            34  C1y C    21.0728  -14.7029
            35  O1a O    22.2912  -16.8016
            36  C1y C    21.0785  -13.2981
            37  C1b C    22.2912  -11.1941
            38  O1a O    19.8603  -15.3968
            39  O1a O    19.8603  -12.5928
            40  O1a O    24.6874  -25.1978
            41  O1a O    21.0833  -10.4968
BOND        45
            1     2   5 2
            2     2   6 1
            3     3   7 2
            4     3   8 1
            5     4   9 1
            6     4  10 1
            7     5  11 1
            8     5  12 1
            9     6  13 2
            10    7  14 1
            11    8  15 2
            12    9  16 1
            13   10  17 1
            14   10  18 1 #Down
            15   11  19 1
            16   11  20 2
            17   12  21 2
            18   14  22 2
            19   14  23 1
            20   15  24 1
            21   16  25 1
            22   16  26 1 #Up
            23   17  27 1 #Up
            24   28  19 1 #Up
            25   24  29 1
            26   25  30 1 #Down
            27   28  31 1
            28   28  32 1
            29   31  33 1
            30   32  34 1
            31   32  35 1 #Down
            32   33  36 1
            33   33  37 1 #Up
            34   34  38 1 #Up
            35   36  39 1 #Down
            36    7  12 1
            37   13  20 1
            38   15  22 1
            39   17  25 1
            40   34  36 1
            41   26  40 1
            42    1   2 1
            43   37  41 1
            44    1   3 1
            45    4   1 1

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