KEGG   COMPOUND: C06133
Entry
C06133                      Compound                               

Name
GD3;
alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide;
NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer;
NeuAc-alpha2->8NeuAc2->3LacCer
Formula
C53H90N3O29R
Structure
Remark
Same as: G00113
Comment
Generic compound in reaction hierarchy
Reaction
Enzyme
2.4.1.92        2.4.99.8
Other DBs
PubChem: 8390
ChEBI: 28424
LipidBank: GSG1101 GSG3015
KCF data

ATOM        86
            1   O2a O    19.7589  -21.5076
            2   C1y C    19.8056  -20.1063
            3   C1y C    21.0200  -19.4525
            4   C1y C    18.5911  -19.4057
            5   C1y C    21.0200  -18.0978
            6   O1a O    22.0009  -19.9662
            7   C1y C    18.5911  -18.0045
            8   O1a O    17.3300  -20.0596
            9   O2a O    22.2344  -17.3972
            10  O2x O    19.8522  -17.3506
            11  C1b C    17.4235  -17.3038
            12  C1y C    23.4489  -16.7433
            13  C1y C    23.4489  -15.3421
            14  C1y C    24.6165  -17.4907
            15  O2x O    24.6165  -14.6882
            16  C1b C    22.2344  -14.5947
            17  C1y C    25.8310  -16.7901
            18  O1a O    24.5699  -18.8452
            19  C1y C    25.8310  -15.3888
            20  O1a O    21.0667  -15.3421
            21  O1a O    27.0454  -17.5373
            22  O2a O    27.0921  -14.7348
            23  C1b C    28.3065  -15.4355
            24  C1c C    29.4743  -14.6882
            25  C1c C    30.6887  -15.3888
            26  N1b N    29.4743  -13.3336
            27  C2b C    31.9030  -14.6882
            28  O1a O    30.7354  -16.8367
            29  C5a C    30.6419  -12.5863
            30  C2b C    33.1175  -15.3888
            31  O5a O    30.6419  -11.2317
            32  R   R    31.8564  -13.2869
            33  C1b C    34.3319  -14.6414
            34  C1b C    35.5463  -15.3421
            35  C1b C    36.7608  -14.6414
            36  C1b C    37.9752  -15.2953
            37  C1b C    39.1896  -14.5947
            38  C1b C    40.4041  -15.2953
            39  C1b C    41.6185  -14.5947
            40  C1b C    42.8329  -15.2487
            41  C1b C    44.0473  -14.5481
            42  C1b C    45.2617  -15.2487
            43  C1b C    46.4761  -14.5481
            44  C1b C    47.6906  -15.2019
            45  C1a C    48.9050  -14.5013
            46  O1a O    17.4235  -15.9026
            47  C1z C    18.3109  -22.6286
            48  O2x O    17.1432  -21.9280
            49  C1x C    18.3109  -23.9831
            50  C6a C    19.4786  -23.2358
            51  C1y C    15.9287  -22.6286
            52  C1y C    17.1432  -24.6837
            53  O6a O    20.6464  -22.5352
            54  O6a O    19.4786  -24.6371
            55  C1y C    15.9287  -23.9831
            56  O1a O    17.1432  -26.0384
            57  C1c C    14.7143  -21.8812
            58  C1c C    14.7143  -20.4800
            59  O2a O    13.4532  -19.7327
            60  O1a O    13.4532  -22.6286
            61  C1b C    15.9287  -19.7327
            62  N1b N    14.7143  -24.6837
            63  C5a C    14.7143  -26.1317
            64  C1a C    13.4532  -26.8324
            65  O5a O    15.9287  -26.8324
            66  O1a O    15.9287  -18.3314
            67  C1z C    12.2388  -19.0321
            68  O2x O    11.0711  -18.3314
            69  C1x C    12.2388  -20.3866
            70  C1y C     9.8567  -19.0321
            71  C1y C    11.0711  -21.0872
            72  C1y C     9.8567  -20.3866
            73  O1a O    11.0711  -22.4417
            74  C1c C     8.6422  -18.2847
            75  C1c C     8.6422  -16.8834
            76  C1b C     7.3811  -16.1361
            77  O1a O     7.3811  -14.6882
            78  O1a O     7.3811  -19.0321
            79  O1a O     9.8567  -16.1361
            80  N1b N     8.6422  -21.0872
            81  C5a C     8.6422  -22.5352
            82  C1a C     7.3811  -23.2358
            83  O5a O     9.8567  -23.2358
            84  C6a C    12.9394  -17.8176
            85  O6a O    14.3407  -17.8176
            86  O6a O    12.2388  -16.6032
BOND        89
            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   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   16  20 1
            20   17  21 1 #Down
            21   19  22 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 1 #Up
            28   26  29 1
            29   27  30 2
            30   29  31 2
            31   29  32 1
            32   30  33 1
            33   33  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    7  10 1
            46   17  19 1
            47   11  46 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   51  57 1
            60   57  58 1
            61   58  59 1 #Down
            62   57  60 1 #Down
            63   58  61 1
            64   55  62 1 #Up
            65   62  63 1
            66   63  64 1
            67   63  65 2
            68   61  66 1
            69   67  68 1
            70   67  69 1
            71   68  70 1
            72   69  71 1
            73   70  72 1
            74   71  73 1 #Down
            75   71  72 1
            76   70  74 1
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   74  78 1 #Down
            81   75  79 1 #Up
            82   72  80 1 #Up
            83   80  81 1
            84   81  82 1
            85   81  83 2
            86   67  84 1 #Up
            87   67  59 1 #Down
            88   84  85 2
            89   84  86 1

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