KEGG   COMPOUND: C08641
Entry
C08641                      Compound                               
Name
Gentiodelphin
Formula
C51H53O28
Exact mass
1113.2723
Mol weight
1113.9497
Structure
Reaction
Pathway
map00942  Anthocyanin biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
2.3.1.-
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C08641  Gentiodelphin
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C08641  Gentiodelphin
Glycosides [BR:br08021]
 O-glycosides
  Anthocyanin glycosides
   Glycosylated delphinidin
    C08641  Gentiodelphin
Other DBs
CAS: 84331-34-0
PubChem: 10834
ChEBI: 5319
LIPIDMAPS: LMPK12010277
KNApSAcK: C00002379
3DMET: B02294
NIKKAJI: J660.004B
LinkDB
KCF data

ATOM        79
            1   C8y C    31.1280  -22.9566
            2   C8y C    31.1208  -24.3531
            3   C8y C    32.3393  -22.2582
            4   O2x O    29.9238  -22.2440 #+
            5   C8x C    29.9095  -25.0372
            6   O2a O    32.3251  -25.0585
            7   C8x C    32.3463  -20.8688
            8   C8x C    33.5436  -22.9709
            9   C8y C    28.7054  -22.9351
            10  C8y C    28.6982  -24.3318
            11  C1y C    33.7287  -25.8993
            12  C8y C    33.5578  -20.1706
            13  C8y C    34.7619  -22.2725
            14  C8x C    27.5012  -22.2369
            15  C8y C    27.5012  -25.0300
            16  O2x O    33.7287  -27.3030
            17  C1y C    34.9400  -25.1868
            18  O2a O    33.5721  -18.7169
            19  C8y C    34.7691  -20.8760
            20  O1a O    35.9732  -22.9779
            21  C8y C    26.2899  -22.9351
            22  O2a O    27.5084  -26.4052
            23  C8x C    26.2899  -24.3318
            24  C1y C    34.9400  -27.9942
            25  C1y C    36.1513  -25.8993
            26  O1a O    34.9472  -23.7902
            27  C1y C    32.2965  -18.0900
            28  O1a O    35.9804  -20.1849
            29  O1a O    25.0716  -22.2369
            30  C1y C    26.2899  -27.1391
            31  C1y C    36.1513  -27.3030
            32  C1b C    34.9472  -29.3908
            33  O1a O    37.3698  -25.1868
            34  O2x O    32.2965  -16.6934
            35  C1y C    31.0925  -18.7882
            36  O2x O    25.0858  -26.4337
            37  C1y C    26.2899  -28.5358
            38  O1a O    37.3698  -27.9942
            39  O1a O    33.7359  -30.0960
            40  C1y C    31.0925  -15.9951
            41  C1y C    29.8740  -18.0900
            42  O1a O    31.0925  -20.1849
            43  C1y C    23.8673  -27.1391
            44  C1y C    25.0858  -29.2340
            45  O1a O    27.5012  -29.2340
            46  C1y C    29.8740  -16.6934
            47  C1b C    31.0925  -14.5915
            48  O1a O    28.6627  -18.7882
            49  C1y C    23.8673  -28.5358
            50  C1b C    22.6631  -26.4266
            51  O1a O    25.0858  -30.6306
            52  O1a O    28.6627  -15.9951
            53  O7a O    29.8740  -13.8933
            54  O1a O    22.6631  -29.2340
            55  O7a O    22.6631  -25.0300
            56  C7a C    29.8740  -12.5037
            57  C7a C    22.6275  -23.7832
            58  C2b C    28.6627  -11.8054
            59  O6a O    31.0925  -11.8054
            60  C2b C    21.4233  -23.0920
            61  O6a O    23.8460  -23.0920
            62  C2b C    27.4584  -12.5109
            63  C2b C    20.2120  -23.7832
            64  C8y C    26.2471  -11.8197
            65  C8y C    19.0707  -23.0920
            66  C8x C    25.0431  -12.5109
            67  C8x C    26.2471  -10.4018
            68  C8x C    17.7894  -23.7902
            69  C8x C    19.0079  -21.6953
            70  C8y C    23.8318  -11.8197
            71  C8x C    25.0431   -9.7036
            72  C8y C    16.5853  -23.0920
            73  C8x C    17.7894  -20.9971
            74  C8y C    23.8318  -10.4018
            75  O1a O    22.6205  -12.5109
            76  C8y C    16.5853  -21.6953
            77  O1a O    15.3811  -23.7902
            78  O1a O    22.6205   -9.7036
            79  O1a O    15.3811  -20.9971
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   27  18 1 #Up
            27   19  28 1
            28   21  29 1
            29   30  22 1 #Up
            30   24  31 1
            31   24  32 1 #Up
            32   25  33 1 #Up
            33   27  34 1
            34   27  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1 #Down
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1 #Down
            42   36  43 1
            43   37  44 1
            44   37  45 1 #Down
            45   40  46 1
            46   40  47 1 #Up
            47   41  48 1 #Up
            48   43  49 1
            49   43  50 1 #Up
            50   44  51 1 #Up
            51   46  52 1 #Down
            52   47  53 1
            53   49  54 1 #Down
            54   50  55 1
            55   53  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 2
            59   57  60 1
            60   57  61 2
            61   58  62 2
            62   60  63 2
            63   62  64 1
            64   63  65 1
            65   64  66 2
            66   64  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   67  71 2
            71   68  72 2
            72   69  73 1
            73   70  74 2
            74   70  75 1
            75   72  76 1
            76   72  77 1
            77   74  78 1
            78   76  79 1
            79    9  10 2
            80   13  19 2
            81   21  23 1
            82   25  31 1
            83   41  46 1
            84   44  49 1
            85   71  74 1
            86   73  76 2

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