COMPOUND: C20625
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Entry
C20625 Compound
Name
alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
Formula
C83H138N2O26P2
Exact mass
1640.9013
Mol weight
1641.9291
Structure
Mol file
KCF file
DB search
Reaction
R10439
R10440
Enzyme
2.4.1.308
2.4.1.309
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR03 Polyprenols
PR0303 Bactoprenol diphosphates
C20625 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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PubChem:
172232349
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KCF data
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ATOM 113
1 C1b C 23.8000 -6.9300
2 C1b C 22.7500 -7.6300
3 C2c C 21.4900 -6.9300
4 C1a C 21.4900 -5.5300
5 C1b C 20.3000 -9.0300
6 C2b C 20.3000 -7.6300
7 O2b O 18.5500 -10.0800
8 C1a C 37.5200 -7.6300
9 C2c C 36.2600 -6.9300
10 C2b C 35.0000 -7.6300
11 C1a C 36.2600 -5.5300
12 C1b C 33.7400 -6.9300
13 C1b C 32.5500 -7.6300
14 C2c C 31.2900 -6.9300
15 C2b C 30.0300 -7.6300
16 C1a C 31.2900 -5.5300
17 C1b C 28.7700 -6.9300
18 C1b C 27.5800 -7.6300
19 C2c C 26.3200 -6.9300
20 C2b C 25.0600 -7.6300
21 C1a C 26.3200 -5.5300
22 P1b P 17.0800 -10.0800
23 O2c O 15.6100 -10.0800
24 O1c O 17.0800 -8.6100
25 O1c O 17.0800 -11.5500
26 P1b P 14.1400 -10.0800
27 O2b O 12.6700 -10.0800
28 O1c O 14.1400 -8.6100
29 O1c O 14.1400 -11.5500
30 C1y C 11.4800 -10.7800
31 O2x O 10.2900 -10.0800
32 C1y C 9.0300 -10.7800
33 C1y C 9.0300 -12.1800
34 C1y C 10.2200 -12.8800
35 C1y C 11.4800 -12.1800
36 C1b C 7.8400 -10.0800
37 O2a O 10.2200 -14.2800
38 O1a O 7.8400 -12.8800
39 N1b N 12.6700 -12.8800
40 O1a O 6.6500 -10.7800
41 C5a C 12.6700 -14.2800
42 O5a O 11.4800 -14.9800
43 C1a C 13.8600 -14.9800
44 C1y C 9.0300 -14.9800
45 O2x O 7.8400 -14.2800
46 C1y C 6.5800 -14.9800
47 C1y C 6.5800 -16.3800
48 C1y C 7.7700 -17.0800
49 C1y C 9.0300 -16.3800
50 C1b C 5.3900 -14.2800
51 O1a O 5.3900 -17.0800
52 O2a O 7.7700 -18.4800
53 N1b N 10.2200 -17.0800
54 O1a O 4.2000 -14.9800
55 C5a C 10.2200 -18.4800
56 O5a O 9.0300 -19.1800
57 C1a C 11.4100 -19.1800
58 C1y C 6.5800 -19.1800
59 O2x O 5.3900 -18.4800
60 C1y C 4.1300 -19.1800
61 C1y C 4.1300 -20.5800
62 C1y C 5.3200 -21.2800
63 C1y C 6.5800 -20.5800
64 C1b C 2.9400 -18.4800
65 O1a O 2.9400 -21.2800
66 O1a O 5.3200 -22.6800
67 O2a O 7.7700 -21.2800
68 O1a O 1.7500 -19.1800
69 C1y C 7.7700 -22.6800
70 O2x O 6.5576 -23.3800
71 C1y C 6.5576 -24.7800
72 C1y C 7.7700 -25.4800
73 C1y C 8.9824 -24.7800
74 C1y C 8.9824 -23.3800
75 O1a O 10.1779 -22.6896
76 C1a C 5.3621 -25.4704
77 O1a O 7.7700 -26.8800
78 O1a O 10.1779 -25.4704
79 C1b C 22.7500 -7.6300
80 C2c C 21.4900 -6.9300
81 C1a C 21.4900 -5.5300
82 C1b C 20.3000 -9.0300
83 C2b C 20.3000 -7.6300
84 C1b C 22.7500 -7.6300
85 C2c C 21.4900 -6.9300
86 C1a C 21.4900 -5.5300
87 C1b C 20.3000 -9.0300
88 C2b C 20.3000 -7.6300
89 C1b C 22.7500 -7.6300
90 C2c C 21.4900 -6.9300
91 C1a C 21.4900 -5.5300
92 C1b C 20.3000 -9.0300
93 C2b C 20.3000 -7.6300
94 C1b C 22.7500 -7.6300
95 C2c C 21.4900 -6.9300
96 C1a C 21.4900 -5.5300
97 C1b C 20.3000 -9.0300
98 C2b C 20.3000 -7.6300
99 C1b C 22.7500 -7.6300
100 C2c C 21.4900 -6.9300
101 C1a C 21.4900 -5.5300
102 C1b C 20.3000 -9.0300
103 C2b C 20.3000 -7.6300
104 C1b C 22.7500 -7.6300
105 C2c C 21.4900 -6.9300
106 C1a C 21.4900 -5.5300
107 C1b C 20.3000 -9.0300
108 C2b C 20.3000 -7.6300
109 C1b C 22.7500 -7.6300
110 C2c C 21.4900 -6.9300
111 C1a C 21.4900 -5.5300
112 C1b C 20.3000 -9.0300
113 C2b C 20.3000 -7.6300
BOND 116
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 69 67 1 #Up
66 69 70 1
67 70 71 1
68 71 72 1
69 72 73 1
70 73 74 1
71 69 74 1
72 74 75 1 #Up
73 71 76 1 #Down
74 72 77 1 #Down
75 73 78 1 #Down
76 1 2 1
77 3 4 1
78 3 2 1
79 5 6 1
80 6 3 2
81 5 79 1
82 80 81 1
83 80 79 1
84 82 83 1
85 83 80 2
86 82 84 1
87 85 86 1
88 85 84 1
89 87 88 1
90 88 85 2
91 87 89 1
92 90 91 1
93 90 89 1
94 92 93 1
95 93 90 2
96 92 94 1
97 95 96 1
98 95 94 1
99 97 98 1
100 98 95 2
101 97 99 1
102 100 101 1
103 100 99 1
104 102 103 1
105 103 100 2
106 102 104 1
107 105 106 1
108 105 104 1
109 107 108 1
110 108 105 2
111 107 109 1
112 110 111 1
113 110 109 1
114 112 113 1
115 113 110 2
116 112 7 1
BRACKET 1 20.0200 -10.7100 20.0200 -5.5300
1 22.8900 -5.5300 22.8900 -10.7100
1 8
ORIGINAL 1 2 3 4 5 6
REPEAT 1 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94
1 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110
1 111 112 113
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