KEGG   COMPOUND: C04925
Entry
C04925                      Compound                               
Name
N-Acetyl-D-galactosaminyl-N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide;
Forssman hapten;
GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer;
GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4LacCer
Formula
C53H92N3O28R
Structure
Remark
Same as: G00095
Comment
Generic compound in reaction hierarchy
Reaction
Pathway
map00603  Glycosphingolipid biosynthesis - globo and isoglobo series
map01100  Metabolic pathways
Enzyme
2.4.1.88        3.2.1.49
Other DBs
PubChem: 7471
ChEBI: 18056
KCF data

ATOM        85
            1   C1c C    29.4700  -11.6200
            2   C1c C    30.6600  -12.3200
            3   N1b N    29.4700  -10.2200
            4   C1b C    28.2100  -12.3200
            5   C2b C    31.9200  -11.5500
            6   O1a O    30.6600  -13.7200
            7   C5a C    30.6600   -9.4500
            8   O2a O    27.0200  -11.6200
            9   C2b C    33.1100  -12.2500
            10  O5a O    30.6600   -8.0500
            11  R   R    31.8500  -10.1500
            12  C1b C    34.3000  -11.5500
            13  C1b C    35.5600  -12.2500
            14  C1b C    36.7500  -11.5500
            15  C1b C    38.0100  -12.2500
            16  C1b C    39.2000  -11.4800
            17  C1b C    40.4600  -12.1800
            18  C1b C    41.6500  -11.4800
            19  C1b C    42.8400  -12.1800
            20  C1b C    44.1000  -11.4800
            21  C1b C    45.2900  -12.1100
            22  C1b C    46.5500  -11.4100
            23  C1b C    47.7400  -12.1100
            24  C1a C    49.0000  -11.4100
            25  C1y C    13.6500  -22.0500
            26  C1y C    13.6500  -23.4500
            27  O2a O    14.9100  -21.4200
            28  O2x O    12.4600  -21.3500
            29  C1y C    12.4600  -24.1500
            30  N1b N    14.9100  -24.1500
            31  C1y C    14.9100  -20.0200
            32  C1y C    11.2700  -22.0500
            33  C1y C    11.2700  -23.4500
            34  O2a O    12.4600  -25.6200
            35  C5a C    16.1000  -24.8500
            36  C1y C    16.1000  -19.2500
            37  C1y C    13.7200  -19.2500
            38  C1b C    10.0100  -21.3500
            39  O1a O    10.0100  -24.1500
            40  C1a C    17.2900  -24.1500
            41  O5a O    16.1000  -26.2500
            42  C1y C    16.1000  -17.8500
            43  O1a O    17.3600  -20.0200
            44  C1y C    13.7200  -17.8500
            45  O1a O    12.4600  -20.0200
            46  O1a O     8.8200  -22.0500
            47  O2a O    17.3600  -17.2200
            48  O2x O    14.9100  -17.2200
            49  C1b C    12.4600  -17.2200
            50  C1y C    18.5500  -16.5200
            51  O1a O    11.4100  -18.1300
            52  C1y C    18.5500  -15.1200
            53  C1y C    19.7400  -17.2200
            54  O2x O    19.7400  -14.4200
            55  C1b C    17.3600  -14.4200
            56  C1y C    20.9300  -16.5200
            57  O1a O    19.7400  -18.6200
            58  C1y C    20.9300  -15.1200
            59  O1a O    16.2400  -15.3300
            60  O1a O    22.1200  -17.2200
            61  O2a O    22.1200  -14.4200
            62  C1y C    23.3800  -13.7200
            63  C1y C    23.3800  -12.3200
            64  C1y C    24.5700  -14.4200
            65  O2x O    24.5700  -11.6200
            66  C1b C    22.1900  -11.6200
            67  C1y C    25.8300  -13.7200
            68  O1a O    24.5700  -15.8200
            69  C1y C    25.8300  -12.3200
            70  O1a O    21.0700  -12.5300
            71  O1a O    27.0200  -14.4200
            72  C1y C    11.2700  -26.3200
            73  C1y C    11.2700  -27.7200
            74  O2x O    10.0800  -25.6200
            75  C1y C    10.0800  -28.4200
            76  N1b N    12.5300  -28.4200
            77  C1y C     8.8900  -26.3200
            78  C1y C     8.8900  -27.7200
            79  O1a O    10.0800  -29.8900
            80  C5a C    13.7200  -29.1200
            81  C1b C     7.6300  -25.6200
            82  O1a O     7.6300  -28.4200
            83  C1a C    14.9100  -28.4200
            84  O5a O    13.7200  -30.5200
            85  O1a O     6.4400  -26.3200
BOND        89
            1    22  23 1
            2    23  24 1
            3     1   2 1
            4     1   3 1 #Down
            5     1   4 1
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     4   8 1
            10    5   9 2
            11    7  10 2
            12    7  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Up
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   42  47 1 #Down
            46   42  48 1
            47   44  49 1 #Up
            48   50  47 1 #Up
            49   49  51 1
            50   50  52 1
            51   50  53 1
            52   52  54 1
            53   52  55 1 #Up
            54   53  56 1
            55   53  57 1 #Up
            56   54  58 1
            57   55  59 1
            58   56  60 1 #Down
            59   58  61 1 #Up
            60   62  61 1 #Down
            61   62  63 1
            62   62  64 1
            63   63  65 1
            64   63  66 1 #Up
            65   64  67 1
            66   64  68 1 #Up
            67   65  69 1
            68   66  70 1
            69   67  71 1 #Down
            70   69   8 1 #Up
            71   32  33 1
            72   44  48 1
            73   56  58 1
            74   67  69 1
            75   72  73 1
            76   72  74 1
            77   73  75 1
            78   73  76 1 #Down
            79   74  77 1
            80   75  78 1
            81   75  79 1 #Up
            82   76  80 1
            83   77  81 1 #Up
            84   78  82 1 #Up
            85   80  83 1
            86   80  84 2
            87   81  85 1
            88   77  78 1
            89   72  34 1 #Down

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