KEGG   COMPOUND: C12641Help
Entry
C12641                      Compound                               

Name
4'''-Demalonylsalvianin;
Monodemalonylsalvianin
Formula
C39H39O21
Exact mass
843.1984
Mol weight
843.7144
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Anthocyanin biosynthesis
Enzyme
2.3.1.172       2.3.1.214
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C12641  4'''-Demalonylsalvianin
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C12641  4'''-Demalonylsalvianin
BRITE hierarchy
Other DBs
CAS: 
168753-27-3
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        60
            1   C1b C    33.5388  -34.0451
            2   O7a O    32.3258  -34.7443
            3   C7a C    32.3125  -36.1411
            4   C2b C    31.0917  -36.8336
            5   O6a O    33.5199  -36.8565
            6   C2b C    31.0804  -38.2321
            7   C8y C    29.8606  -38.9193
            8   C8x C    28.6660  -38.2102
            9   C8x C    27.4462  -38.8975
            10  C8y C    27.4350  -40.2984
            11  C8y C    28.6435  -41.0122
            12  C8x C    29.8563  -40.3179
            13  O1a O    26.2151  -40.9927
            14  C1y C    25.2112  -31.9478
            15  O2x O    24.0009  -31.2500
            16  C1y C    22.7865  -31.9470
            17  C1y C    22.7865  -33.3479
            18  C1y C    24.0009  -34.0520
            19  C1y C    25.2151  -33.3479
            20  O1a O    26.4303  -34.0503
            21  O1a O    24.0009  -35.4531
            22  O1a O    21.5723  -34.0520
            23  C1b C    21.5723  -31.2500
            24  C8y C    29.8994  -27.7231
            25  C8y C    29.8935  -29.1284
            26  C8y C    31.1243  -27.0239
            27  O2x O    28.6933  -27.0123 #+
            28  O2a O    31.0018  -29.7705
            29  C8x C    28.6817  -29.8288
            30  C8x C    32.3432  -27.7289
            31  C8x C    31.1243  -25.6127
            32  C8y C    27.4687  -27.7115
            33  C1y C    32.3199  -30.5397
            34  C8y C    27.4627  -29.1168
            35  C8x C    33.5679  -27.0297
            36  C8x C    32.3491  -24.9064
            37  C8x C    26.2495  -27.0065
            38  O2x O    32.3199  -31.9392
            39  C1y C    33.5388  -29.8405
            40  C8y C    26.2495  -29.8231
            41  C8y C    33.5737  -25.6184
            42  C8y C    25.0306  -27.7115
            43  C1y C    33.5388  -32.6453
            44  C1y C    34.7461  -30.5397
            45  O1a O    33.5388  -28.4409
            46  C8x C    25.0306  -29.1168
            47  O1a O    34.7869  -24.9181
            48  O1a O    23.8176  -27.0182
            49  C1y C    34.7461  -31.9392
            50  O1a O    35.9651  -29.8405
            51  O1a O    35.9651  -32.6396
            52  O2a O    26.2511  -31.2241
            53  O7a O    20.3650  -31.9468
            54  O1a O    28.6340  -42.4060
            55  C7a C    19.1579  -31.2497
            56  C1b C    17.9506  -31.9465
            57  O6a O    19.1581  -29.8557
            58  C6a C    16.7434  -31.2493
            59  O6a O    15.5361  -31.9461
            60  O6a O    16.7435  -29.8553
BOND        65
            1     4   6 2
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12   7 1
            8    30  35 1
            9    31  36 2
            10   32  37 1
            11   33  38 1
            12   33  39 1
            13   34  40 1
            14   35  41 2
            15   37  42 2
            16   38  43 1
            17   39  44 1
            18   39  45 1 #Down
            19   40  46 2
            20   41  47 1
            21   42  48 1
            22   43  49 1
            23   43   1 1 #Up
            24   44  50 1 #Up
            25   49  51 1 #Down
            26   32  34 2
            27   36  41 1
            28   42  46 1
            29   44  49 1
            30   24  25 1
            31   24  26 1
            32   24  27 2
            33   25  28 1
            34   25  29 2
            35   26  30 2
            36   26  31 1
            37   27  32 1
            38   33  28 1 #Up
            39   29  34 1
            40   19  20 1 #Down
            41   40  52 1
            42   18  21 1 #Up
            43   17  22 1 #Down
            44   16  23 1 #Up
            45   14  15 1
            46   15  16 1
            47   16  17 1
            48   17  18 1
            49   18  19 1
            50   19  14 1
            51   14  52 1 #Up
            52   23  53 1
            53   11  54 1
            54   10  13 1
            55   53  55 1
            56    6   7 1
            57   55  56 1
            58    1   2 1
            59   55  57 2
            60    2   3 1
            61   56  58 1
            62    3   4 1
            63   58  59 2
            64    3   5 2
            65   58  60 1

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