COMPOUND: C20626
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Entry
C20626 Compound
Name
alpha-D-Gal-(1->3)-(alpha-L-Fuc-(1->2))-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
Formula
C89H148N2O31P2
Exact mass
1802.9541
Mol weight
1804.0697
Structure
Mol file
KCF file
DB search
Reaction
R10440
Enzyme
2.4.1.309
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR03 Polyprenols
PR0303 Bactoprenol diphosphates
C20626 alpha-D-Gal-(1->3)-(alpha-L-Fuc-(1->2))-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
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Other DBs
PubChem:
172232350
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KCF data
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ATOM 124
1 C1b C 26.2500 -6.9300
2 C1b C 25.2000 -7.6300
3 C2c C 23.9400 -6.9300
4 C1a C 23.9400 -5.5300
5 C1b C 22.7500 -9.0300
6 C2b C 22.7500 -7.6300
7 O2b O 21.0000 -10.0800
8 C1a C 39.9700 -7.6300
9 C2c C 38.7100 -6.9300
10 C2b C 37.4500 -7.6300
11 C1a C 38.7100 -5.5300
12 C1b C 36.1900 -6.9300
13 C1b C 35.0000 -7.6300
14 C2c C 33.7400 -6.9300
15 C2b C 32.4800 -7.6300
16 C1a C 33.7400 -5.5300
17 C1b C 31.2200 -6.9300
18 C1b C 30.0300 -7.6300
19 C2c C 28.7700 -6.9300
20 C2b C 27.5100 -7.6300
21 C1a C 28.7700 -5.5300
22 P1b P 19.5300 -10.0800
23 O2c O 18.0600 -10.0800
24 O1c O 19.5300 -8.6100
25 O1c O 19.5300 -11.5500
26 P1b P 16.5900 -10.0800
27 O2b O 15.1200 -10.0800
28 O1c O 16.5900 -8.6100
29 O1c O 16.5900 -11.5500
30 C1y C 13.9300 -10.7800
31 O2x O 12.7400 -10.0800
32 C1y C 11.4800 -10.7800
33 C1y C 11.4800 -12.1800
34 C1y C 12.6700 -12.8800
35 C1y C 13.9300 -12.1800
36 C1b C 10.2900 -10.0800
37 O2a O 12.6700 -14.2800
38 O1a O 10.2900 -12.8800
39 N1b N 15.1200 -12.8800
40 O1a O 9.1000 -10.7800
41 C5a C 15.1200 -14.2800
42 O5a O 13.9300 -14.9800
43 C1a C 16.3100 -14.9800
44 C1y C 11.4800 -14.9800
45 O2x O 10.2900 -14.2800
46 C1y C 9.0300 -14.9800
47 C1y C 9.0300 -16.3800
48 C1y C 10.2200 -17.0800
49 C1y C 11.4800 -16.3800
50 C1b C 7.8400 -14.2800
51 O1a O 7.8400 -17.0800
52 O2a O 10.2200 -18.4800
53 N1b N 12.6700 -17.0800
54 O1a O 6.6500 -14.9800
55 C5a C 12.6700 -18.4800
56 O5a O 11.4800 -19.1800
57 C1a C 13.8600 -19.1800
58 C1y C 9.0300 -19.1800
59 O2x O 7.8400 -18.4800
60 C1y C 6.5800 -19.1800
61 C1y C 6.5800 -20.5800
62 C1y C 7.7700 -21.2800
63 C1y C 9.0300 -20.5800
64 C1b C 5.3900 -18.4800
65 O1a O 5.3900 -21.2800
66 O2a O 7.7700 -22.6800
67 O2a O 10.2200 -21.2800
68 O1a O 4.2000 -19.1800
69 O1a O 7.8400 -25.4800
70 C1y C 6.5576 -23.3800
71 O2x O 5.3621 -22.6896
72 C1y C 4.1496 -23.3895
73 C1y C 4.1494 -24.7895
74 C1y C 5.3450 -25.4799
75 C1y C 6.5575 -24.7800
76 C1b C 2.9184 -22.6785
77 O1a O 2.9266 -25.4955
78 O1a O 1.7216 -23.3695
79 O1a O 5.3448 -26.8798
80 C1y C 10.5823 -22.6323
81 O2x O 9.5974 -23.6170
82 C1y C 9.9597 -24.9694
83 C1y C 11.3119 -25.3318
84 C1y C 12.2968 -24.3471
85 C1y C 11.9346 -22.9948
86 O1a O 12.9241 -22.0054
87 C1a C 8.9495 -25.9794
88 O1a O 11.6777 -26.6986
89 O1a O 13.6740 -24.7161
90 C1b C 25.2000 -7.6300
91 C2c C 23.9400 -6.9300
92 C1a C 23.9400 -5.5300
93 C1b C 22.7500 -9.0300
94 C2b C 22.7500 -7.6300
95 C1b C 25.2000 -7.6300
96 C2c C 23.9400 -6.9300
97 C1a C 23.9400 -5.5300
98 C1b C 22.7500 -9.0300
99 C2b C 22.7500 -7.6300
100 C1b C 25.2000 -7.6300
101 C2c C 23.9400 -6.9300
102 C1a C 23.9400 -5.5300
103 C1b C 22.7500 -9.0300
104 C2b C 22.7500 -7.6300
105 C1b C 25.2000 -7.6300
106 C2c C 23.9400 -6.9300
107 C1a C 23.9400 -5.5300
108 C1b C 22.7500 -9.0300
109 C2b C 22.7500 -7.6300
110 C1b C 25.2000 -7.6300
111 C2c C 23.9400 -6.9300
112 C1a C 23.9400 -5.5300
113 C1b C 22.7500 -9.0300
114 C2b C 22.7500 -7.6300
115 C1b C 25.2000 -7.6300
116 C2c C 23.9400 -6.9300
117 C1a C 23.9400 -5.5300
118 C1b C 22.7500 -9.0300
119 C2b C 22.7500 -7.6300
120 C1b C 25.2000 -7.6300
121 C2c C 23.9400 -6.9300
122 C1a C 23.9400 -5.5300
123 C1b C 22.7500 -9.0300
124 C2b C 22.7500 -7.6300
BOND 128
1 12 13 1
2 13 14 1
3 14 15 2
4 14 16 1
5 15 17 1
6 10 12 1
7 8 9 1
8 9 10 2
9 17 18 1
10 18 19 1
11 19 20 2
12 19 21 1
13 20 1 1
14 9 11 1
15 7 22 1
16 22 23 1
17 22 24 1
18 22 25 2
19 23 26 1
20 26 27 1
21 26 28 1
22 26 29 2
23 30 27 1 #Down
24 30 31 1
25 31 32 1
26 32 33 1
27 33 34 1
28 34 35 1
29 30 35 1
30 32 36 1 #Up
31 34 37 1 #Up
32 33 38 1 #Up
33 35 39 1 #Down
34 36 40 1
35 39 41 1
36 41 42 2
37 41 43 1
38 44 37 1 #Down
39 44 45 1
40 45 46 1
41 46 47 1
42 47 48 1
43 48 49 1
44 44 49 1
45 46 50 1 #Up
46 47 51 1 #Up
47 48 52 1 #Up
48 49 53 1 #Down
49 50 54 1
50 53 55 1
51 55 56 2
52 55 57 1
53 58 52 1 #Up
54 58 59 1
55 59 60 1
56 60 61 1
57 61 62 1
58 62 63 1
59 58 63 1
60 60 64 1 #Up
61 61 65 1 #Up
62 62 66 1 #Up
63 63 67 1 #Down
64 64 68 1
65 70 66 1 #Down
66 70 71 1
67 71 72 1
68 72 73 1
69 73 74 1
70 74 75 1
71 70 75 1
72 75 69 1 #Down
73 72 76 1 #Up
74 73 77 1 #Up
75 76 78 1
76 74 79 1 #Up
77 80 67 1 #Up
78 80 81 1
79 81 82 1
80 82 83 1
81 83 84 1
82 84 85 1
83 80 85 1
84 85 86 1 #Up
85 82 87 1 #Down
86 83 88 1 #Down
87 84 89 1 #Down
88 1 2 1
89 3 4 1
90 3 2 1
91 5 6 1
92 6 3 2
93 5 90 1
94 91 92 1
95 91 90 1
96 93 94 1
97 94 91 2
98 93 95 1
99 96 97 1
100 96 95 1
101 98 99 1
102 99 96 2
103 98 100 1
104 101 102 1
105 101 100 1
106 103 104 1
107 104 101 2
108 103 105 1
109 106 107 1
110 106 105 1
111 108 109 1
112 109 106 2
113 108 110 1
114 111 112 1
115 111 110 1
116 113 114 1
117 114 111 2
118 113 115 1
119 116 117 1
120 116 115 1
121 118 119 1
122 119 116 2
123 118 120 1
124 121 122 1
125 121 120 1
126 123 124 1
127 124 121 2
128 123 7 1
BRACKET 1 22.4700 -10.7100 22.4700 -5.4600
1 25.3400 -5.4600 25.3400 -10.7100
1 8
ORIGINAL 1 2 3 4 5 6
REPEAT 1 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105
1 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121
1 122 123 124
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