KEGG   COMPOUND: C04924
Entry
C04924                      Compound                               
Name
N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide;
GalNAc-beta1->4Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer
Formula
C50H86N3O26R
Structure
Remark
Same as: G00176
Comment
Generic compound in reaction hierarchy
Reaction
Enzyme
Other DBs
PubChem: 7470
ChEBI: 16121
LinkDB
KCF data

ATOM        80
            1   O2a O    16.8234  -19.1333
            2   C1y C    16.8700  -17.7333
            3   C1y C    18.0834  -17.0800
            4   C1y C    15.6567  -17.0333
            5   C1y C    18.0834  -15.7267
            6   O1a O    19.0634  -17.5933
            7   C1y C    15.6567  -15.6333
            8   O1a O    14.4433  -17.7800
            9   O2a O    19.2967  -15.0267
            10  O2x O    16.9167  -14.9800
            11  C1b C    14.4900  -14.9333
            12  C1y C    20.5100  -14.3733
            13  O1a O    13.3234  -15.6333
            14  C1y C    20.5100  -12.9733
            15  C1y C    21.6767  -15.1200
            16  O2x O    21.6767  -12.3200
            17  C1b C    19.2967  -12.2267
            18  C1y C    22.8900  -14.4200
            19  O1a O    21.6300  -16.4733
            20  C1y C    22.8900  -13.0200
            21  O1a O    18.1300  -12.9733
            22  O1a O    24.1034  -15.1667
            23  O2a O    24.1500  -12.3667
            24  C1b C    25.3634  -13.0667
            25  C1c C    26.5300  -12.3200
            26  C1c C    27.7434  -13.0200
            27  N1b N    26.5300  -10.9667
            28  C2b C    28.9567  -12.3200
            29  O1a O    27.7900  -14.4667
            30  C5a C    27.6967  -10.2200
            31  C2b C    30.1700  -13.0200
            32  O5a O    27.6967   -8.8667
            33  R   R    28.9100  -10.9200
            34  C1b C    31.3834  -12.2733
            35  C1b C    32.5967  -12.9733
            36  C1b C    33.8100  -12.2733
            37  C1b C    35.0234  -12.9267
            38  C1b C    36.2367  -12.2267
            39  C1b C    37.4500  -12.9267
            40  C1b C    38.6634  -12.2267
            41  C1b C    39.8767  -12.8800
            42  C1b C    41.0900  -12.1800
            43  C1b C    42.3034  -12.8800
            44  C1b C    43.5167  -12.1800
            45  C1b C    44.7300  -12.8333
            46  C1a C    45.9434  -12.1333
            47  C1z C    15.1900  -20.0200
            48  O2x O    14.0234  -19.3200
            49  C1x C    15.1900  -21.4200
            50  C6a C    16.4034  -20.6267
            51  C1y C    12.8100  -20.0200
            52  C1y C    14.0234  -22.1200
            53  O6a O    17.5700  -19.9267
            54  O6a O    16.4034  -22.0734
            55  C1y C    12.8100  -21.4200
            56  O2a O    14.0234  -23.4734
            57  N1b N    11.5967  -22.1200
            58  C5a C    11.5967  -23.5667
            59  C1a C    10.3367  -24.2667
            60  O5a O    12.8100  -24.2667
            61  C1y C    12.8567  -26.9734
            62  C1y C    14.0700  -27.6734
            63  C1y C    15.2834  -26.9734
            64  C1y C    15.2834  -25.5734
            65  C1y C    14.0700  -24.8734
            66  O2x O    12.8567  -25.5734
            67  C1b C    11.6434  -27.7200
            68  O1a O    14.0700  -29.0734
            69  O1a O    16.4967  -27.6734
            70  N1b N    16.4500  -24.8734
            71  O1a O    11.6434  -29.1200
            72  C5a C    17.7100  -25.5734
            73  C1a C    18.8767  -24.8734
            74  O5a O    17.7100  -26.7634
            75  C1c C    11.5976  -19.3200
            76  C1c C    10.3851  -20.0200
            77  C1b C     9.1727  -19.3200
            78  O1a O     7.9603  -20.0200
            79  O1a O    11.5976  -17.9202
            80  O1a O    10.3851  -21.2098
BOND        83
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Down
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   20  23 1 #Up
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   28  31 2
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46    7  10 1
            47   18  20 1
            48   47  48 1
            49   47   1 1 #Down
            50   47  49 1
            51   47  50 1 #Up
            52   48  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 2
            56   51  55 1
            57   52  56 1 #Down
            58   52  55 1
            59   55  57 1 #Up
            60   57  58 1
            61   58  59 1
            62   58  60 2
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   61  66 1
            69   65  56 1 #Up
            70   61  67 1 #Up
            71   62  68 1 #Up
            72   63  69 1 #Up
            73   64  70 1 #Down
            74   67  71 1
            75   70  72 1
            76   72  73 1
            77   72  74 2
            78   51  75 1
            79   75  76 1
            80   76  77 1
            81   77  78 1
            82   75  79 1 #Up
            83   76  80 1 #Down

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