KEGG   COMPOUND: C10233Help
Entry
C10233                      Compound                               

Name
Kandelin A-1;
Cinchonain-1a-(4beta->8)-catechin
Formula
C39H32O15
Exact mass
740.1741
Mol weight
740.6624
Structure
Mol fileKCF fileDB search
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1203 Proanthocyanidins
    C10233  Kandelin A-1
Phytochemical compounds [BR:br08003]
 Flavonoids
  Complex flavonoids
   Proanthocyanidins
    C10233  Kandelin A-1
BRITE hierarchy
Other DBs
CAS: 88903-77-9
PubChem: 12419
ChEBI: 6110
LIPIDMAPS: LMPK12030013
KNApSAcK: C00002929
3DMET: B03660
NIKKAJI: J2.701.462C
KCF data Show

ATOM        54
            1   C8y C    22.8808  -16.4326
            2   C8y C    22.8751  -17.8261
            3   C8y C    21.6742  -15.7389
            4   O2x O    24.0936  -15.7272
            5   C1y C    24.0877  -18.5315
            6   C8y C    21.6682  -18.5257
            7   C1y C    21.6799  -14.3454
            8   C8y C    20.4614  -16.4268
            9   C1y C    25.3062  -16.4268
            10  C1y C    25.3062  -17.8261
            11  C8x C    20.4556  -17.8202
            12  C1x C    20.4790  -13.6400
            13  O7x O    19.2545  -15.7272
            14  O1a O    26.5190  -18.5372
            15  C7x C    19.2662  -14.3337
            16  O6a O    18.0594  -13.6167
            17  C8y C    22.8920  -13.6549
            18  C8x C    22.9101  -12.2524
            19  C8x C    24.1110  -14.3630
            20  C8y C    24.1286  -11.5587
            21  C8x C    25.3295  -13.6691
            22  C8y C    25.3355  -12.2641
            23  O1a O    24.1344  -10.1652
            24  O1a O    26.5597  -11.5761
            25  C8y C    26.5141  -15.7292
            26  C8x C    27.7316  -16.4326
            27  C8x C    26.5190  -14.3337
            28  C8y C    28.9384  -15.7389
            29  C8x C    27.7375  -13.6283
            30  C8y C    28.9443  -14.3337
            31  O1a O    30.1569  -16.4326
            32  O1a O    30.1569  -13.6341
            33  C8y C    24.0862  -19.9263
            34  C8y C    25.3005  -20.6304
            35  C8y C    22.8692  -20.6304
            36  C8y C    25.2945  -22.0296
            37  O2x O    26.5190  -19.9365
            38  C8x C    22.8692  -22.0296
            39  C1x C    26.5073  -22.7409
            40  C8y C    24.0877  -22.7350
            41  C1y C    27.7258  -20.6420
            42  C1y C    27.7199  -22.0413
            43  O1a O    24.0936  -24.1400
            44  O1a O    28.9268  -22.7526
            45  C8y C    28.9372  -19.9504
            46  C8x C    30.1453  -20.6537
            47  C8x C    28.9443  -18.5489
            48  C8y C    31.3638  -19.9598
            49  C8x C    30.1569  -17.8494
            50  C8y C    31.3695  -18.5606
            51  O1a O    32.5764  -20.6654
            52  O1a O    32.5881  -17.8609
            53  O1a O    21.6610  -20.0734
            54  O1a O    20.4541  -19.2149
BOND        61
            1     9  25 1 #Down
            2     5  10 1
            3     6  11 2
            4     7  12 1
            5     8  13 1
            6    10  14 1 #Down
            7    12  15 1
            8    25  26 2
            9    25  27 1
            10   26  28 1
            11   27  29 2
            12   28  30 2
            13   28  31 1
            14   30  32 1
            15   29  30 1
            16   15  16 2
            17    5  33 1 #Up
            18    8  11 1
            19    9  10 1
            20   13  15 1
            21    7  17 1 #Down
            22    1   2 2
            23    1   3 1
            24    1   4 1
            25    2   5 1
            26    2   6 1
            27    3   7 1
            28    3   8 2
            29   33  34 1
            30   33  35 2
            31   34  36 2
            32   34  37 1
            33   35  38 1
            34   36  39 1
            35   36  40 1
            36   37  41 1
            37   39  42 1
            38   40  43 1
            39   42  44 1 #Up
            40   38  40 2
            41   41  42 1
            42   17  18 1
            43   41  45 1 #Down
            44   17  19 2
            45   18  20 2
            46   19  21 1
            47   20  22 1
            48   20  23 1
            49   22  24 1
            50   21  22 2
            51   45  46 2
            52   45  47 1
            53   46  48 1
            54   47  49 2
            55   48  50 2
            56   48  51 1
            57   50  52 1
            58   49  50 1
            59   35  53 1
            60    4   9 1
            61    6  54 1

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