KEGG   COMPOUND: C06134
Entry
C06134                      Compound                               
Name
GD2;
GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer;
GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer
Formula
C61H103N4O34R
Structure
Remark
Same as: G00114
Comment
Generic compound in reaction hierarchy
Reaction
Pathway
map00604  Glycosphingolipid biosynthesis - ganglio series
map01100  Metabolic pathways
Enzyme
2.4.1.62        2.4.1.92        2.4.3.8
Brite
Lipids [BR:br08002]
 SP  Sphingolipids
  SP06 Acidic glycosphingolipids
   SP0601 Gangliosides
    G00114  GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer (GD2)
Cancer-associated carbohydrates [br08441.html]
 Glycosphingolipid
  G00114
Other DBs
PubChem: 8391
ChEBI: 28648
KCF data

ATOM        100
            1   C1z C    21.4200  -20.0900
            2   O2a O    18.0600  -17.2200
            3   O2x O    22.5547  -20.7839
            4   C1x C    20.2385  -20.6803
            5   C6a C    22.2797  -19.2209
            6   C1y C    18.0600  -15.9600
            7   C1y C    22.5413  -22.0578
            8   C1y C    20.2149  -22.0607
            9   C1y C    16.9400  -15.2600
            10  C1y C    19.2500  -15.2600
            11  C1y C    21.3495  -22.7546
            12  C1c C    23.6657  -22.8581
            13  O1a O    18.9969  -22.7108
            14  C1y C    16.9400  -13.9300
            15  O2a O    15.7500  -15.8900
            16  C1y C    19.2500  -13.9300
            17  O1a O    20.4400  -15.9600
            18  N1b N    21.2662  -24.0985
            19  C1c C    24.7875  -22.2313
            20  O1a O    23.5823  -24.2020
            21  O2x O    18.0600  -13.3000
            22  C1b C    15.7500  -13.3000
            23  C1y C    14.5600  -16.6600
            24  O2a O    20.4400  -13.3000
            25  C5a C    20.1079  -24.7850
            26  O2a O    24.8708  -20.8874
            27  C1b C    25.9221  -22.9252
            28  C1y C    14.5600  -17.9900
            29  O2x O    13.3700  -15.9600
            30  C1y C    21.5600  -12.6000
            31  O5a O    18.9135  -24.0547
            32  C1a C    20.0610  -26.0692
            33  C1z C    28.2292  -19.1706
            34  O1a O    27.1401  -22.2751
            35  C1y C    13.3700  -18.6900
            36  N1b N    15.7500  -18.6900
            37  C1y C    12.1800  -16.6600
            38  C1y C    21.5600  -11.2700
            39  C1y C    22.7500  -13.3000
            40  C1y C    12.1800  -17.9900
            41  O1a O    13.3700  -20.0200
            42  C5a C    15.7500  -20.0900
            43  C1b C    10.9900  -16.0300
            44  O2x O    22.7500  -10.5700
            45  C1b C    20.4400  -10.5700
            46  C1y C    23.8700  -12.6000
            47  O1a O    22.6800  -14.5600
            48  O1a O    10.9900  -18.6900
            49  C1a C    16.9400  -20.7900
            50  O5a O    14.5600  -20.7900
            51  C1y C    23.8700  -11.2700
            52  O1a O    25.0600  -13.3000
            53  O2a O    25.0600  -10.5700
            54  C1b C    26.2500  -11.2700
            55  C1c C    27.4400  -10.5000
            56  C1c C    28.6300  -11.2000
            57  N1b N    27.4400   -9.1700
            58  C2b C    29.8200  -10.5000
            59  O1a O    28.6300  -12.6000
            60  C5a C    28.5600   -8.4700
            61  C2b C    31.0100  -11.2000
            62  O5a O    28.5600   -7.1400
            63  R   R    29.7500   -9.1700
            64  C1b C    32.2000  -10.5000
            65  C1b C    33.3900  -11.1300
            66  C1b C    34.5800  -10.5000
            67  C1b C    35.7700  -11.1300
            68  C1b C    36.9600  -10.4300
            69  C1b C    38.1500  -11.1300
            70  C1b C    39.3400  -10.4300
            71  C1b C    40.5300  -11.0600
            72  C1b C    41.6500  -10.3600
            73  C1b C    42.8400  -11.0600
            74  C1b C    44.0300  -10.3600
            75  C1b C    45.2200  -11.0600
            76  C1a C    46.4100  -10.3600
            77  O6a O    22.0146  -17.9100
            78  O6a O    23.5970  -19.6161
            79  O2x O    29.3658  -18.4798
            80  C1x C    28.2128  -20.4913
            81  C1y C    30.5820  -19.1331
            82  C1y C    29.3693  -21.1809
            83  C1y C    30.5656  -20.4537
            84  O1a O    29.4491  -22.5251
            85  C1c C    31.7784  -18.4059
            86  C1c C    31.7584  -17.0254
            87  C1b C    32.9547  -16.2982
            88  O1a O    33.0048  -14.9178
            89  O1a O    33.0310  -19.1190
            90  O1a O    30.5656  -16.2760
            91  N1b N    31.7819  -21.1070
            92  C5a C    31.7682  -22.5473
            93  C1a C    33.0545  -23.2006
            94  O5a O    30.6419  -23.2745
            95  C6a C    27.5021  -17.9743
            96  O6a O    26.2178  -18.0177
            97  O6a O    28.2515  -16.7815
            98  O1a O    19.2500  -11.2700
            99  O1a O    14.5600  -14.0000
            100 O1a O     9.8700  -16.7300
BOND        104
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Up
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Down
            18   12  19 1
            19   12  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Down
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   33  26 1 #Up
            33   27  34 1
            34   28  35 1
            35   28  36 1 #Down
            36   29  37 1
            37   30  38 1
            38   30  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   37  43 1 #Up
            43   38  44 1
            44   38  45 1 #Up
            45   39  46 1
            46   39  47 1 #Up
            47   40  48 1 #Up
            48   42  49 1
            49   42  50 2
            50   44  51 1
            51   46  52 1 #Down
            52   51  53 1 #Up
            53    8  11 1
            54   16  21 1
            55   37  40 1
            56   46  51 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   55  57 1 #Down
            61   56  58 1
            62   56  59 1 #Up
            63   57  60 1
            64   58  61 2
            65   60  62 2
            66   60  63 1
            67   61  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   75  76 1
            80    5  77 1
            81    5  78 2
            82   33  79 1
            83   33  80 1
            84   79  81 1
            85   80  82 1
            86   81  83 1
            87   82  84 1 #Up
            88   82  83 1
            89   81  85 1
            90   85  86 1
            91   86  87 1
            92   87  88 1
            93   85  89 1 #Up
            94   86  90 1 #Down
            95   83  91 1 #Down
            96   91  92 1
            97   92  93 1
            98   92  94 2
            99   33  95 1 #Down
            100  95  96 1
            101  95  97 2
            102  45  98 1
            103  22  99 1
            104  43 100 1

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