COMPOUND: C20498
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Entry
C20498 Compound
Name
4-Acetamido-4,6-dideoxy-alpha-D-galactosyl-(1->4)-N-acetyl-beta-D-mannosaminuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol;
Und-PP-GlcNAc-ManNAcA-Fuc4NAc;
Lipid III
Formula
C79H129N3O22P2
Exact mass
1533.8543
Mol weight
1534.824
Structure
Mol file
KCF file
DB search
Reaction
R10303
Enzyme
2.4.1.325
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR03 Polyprenols
PR0303 Bactoprenol diphosphates
C20498 4-Acetamido-4,6-dideoxy-alpha-D-galactosyl-(1->4)-N-acetyl-beta-D-mannosaminuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol
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Other DBs
PubChem:
172232247
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KCF data
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ATOM 106
1 C1b C 29.4700 -10.7100
2 C1b C 28.4200 -11.4100
3 C2c C 27.1600 -10.7100
4 C1a C 27.1600 -9.3100
5 C1b C 25.9700 -12.8100
6 C2b C 25.9700 -11.4100
7 O2b O 24.2200 -13.8600
8 C1a C 43.1900 -11.4100
9 C2c C 41.9300 -10.7100
10 C2b C 40.6700 -11.4100
11 C1a C 41.9300 -9.3100
12 C1b C 39.4100 -10.7100
13 C1b C 38.2200 -11.4100
14 C2c C 36.9600 -10.7100
15 C2b C 35.7000 -11.4100
16 C1a C 36.9600 -9.3100
17 C1b C 34.4400 -10.7100
18 C1b C 33.2500 -11.4100
19 C2c C 31.9900 -10.7100
20 C2b C 30.7300 -11.4100
21 C1a C 31.9900 -9.3100
22 P1b P 22.7500 -13.8600
23 O2c O 21.2800 -13.8600
24 O1c O 22.7500 -12.3900
25 O1c O 22.7500 -15.3300
26 P1b P 19.8100 -13.8600
27 O2b O 18.3400 -13.8600
28 O1c O 19.8100 -12.3900
29 O1c O 19.8100 -15.3300
30 C1y C 17.1276 -14.5600
31 O2x O 15.9321 -13.8696
32 C1y C 14.7196 -14.5695
33 C1y C 14.7194 -15.9695
34 C1y C 15.9149 -16.6599
35 C1y C 17.1274 -15.9600
36 C1b C 13.5071 -13.8695
37 O1a O 15.9149 -18.0599
38 O2a O 13.5070 -16.6695
39 N1b N 18.3398 -16.6600
40 C5a C 18.3398 -18.0600
41 O5a O 17.1274 -18.7600
42 C1a C 19.5523 -18.7600
43 C1y C 12.2946 -17.3695
44 O2x O 11.0974 -16.6780
45 C1y C 9.8848 -17.3778
46 C1y C 9.8845 -18.7778
47 C1y C 11.0817 -19.4693
48 C1y C 12.2943 -18.7695
49 C6a C 8.6724 -16.6778
50 O1a O 11.0817 -20.8693
51 N1b N 13.5067 -19.4695
52 O2a O 8.6721 -19.4778
53 O6a O 8.6724 -15.2778
54 C5a C 13.5067 -20.8695
55 O5a O 12.2943 -21.5695
56 C1a C 14.7192 -21.5695
57 O1a O 13.5071 -12.4695
58 O6a O 7.4600 -17.3778
59 C1y C 7.4597 -20.1778
60 O2x O 6.2627 -19.4863
61 C1y C 5.0501 -20.1860
62 C1y C 5.0497 -21.5860
63 C1y C 6.2466 -22.2775
64 C1y C 7.4593 -21.5778
65 O1a O 8.6864 -22.2871
66 O1a O 6.2461 -23.6599
67 N1b N 3.8412 -22.2832
68 C1a C 3.8190 -19.4751
69 C5a C 2.4412 -22.2832
70 O5a O 1.7412 -21.0708
71 C1a C 1.7412 -23.4956
72 C1b C 28.4200 -11.4100
73 C2c C 27.1600 -10.7100
74 C1a C 27.1600 -9.3100
75 C1b C 25.9700 -12.8100
76 C2b C 25.9700 -11.4100
77 C1b C 28.4200 -11.4100
78 C2c C 27.1600 -10.7100
79 C1a C 27.1600 -9.3100
80 C1b C 25.9700 -12.8100
81 C2b C 25.9700 -11.4100
82 C1b C 28.4200 -11.4100
83 C2c C 27.1600 -10.7100
84 C1a C 27.1600 -9.3100
85 C1b C 25.9700 -12.8100
86 C2b C 25.9700 -11.4100
87 C1b C 28.4200 -11.4100
88 C2c C 27.1600 -10.7100
89 C1a C 27.1600 -9.3100
90 C1b C 25.9700 -12.8100
91 C2b C 25.9700 -11.4100
92 C1b C 28.4200 -11.4100
93 C2c C 27.1600 -10.7100
94 C1a C 27.1600 -9.3100
95 C1b C 25.9700 -12.8100
96 C2b C 25.9700 -11.4100
97 C1b C 28.4200 -11.4100
98 C2c C 27.1600 -10.7100
99 C1a C 27.1600 -9.3100
100 C1b C 25.9700 -12.8100
101 C2b C 25.9700 -11.4100
102 C1b C 28.4200 -11.4100
103 C2c C 27.1600 -10.7100
104 C1a C 27.1600 -9.3100
105 C1b C 25.9700 -12.8100
106 C2b C 25.9700 -11.4100
BOND 108
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 #Down
33 35 39 1 #Down
34 39 40 1
35 40 41 2
36 40 42 1
37 43 38 1 #Up
38 43 44 1
39 44 45 1
40 45 46 1
41 46 47 1
42 47 48 1
43 43 48 1
44 45 49 1 #Up
45 47 50 1 #Up
46 48 51 1 #Up
47 46 52 1 #Down
48 49 53 2
49 51 54 1
50 54 55 2
51 54 56 1
52 36 57 1
53 49 58 1
54 59 52 1 #Down
55 59 60 1
56 60 61 1
57 61 62 1
58 62 63 1
59 63 64 1
60 59 64 1
61 64 65 1 #Down
62 63 66 1 #Up
63 62 67 1 #Up
64 61 68 1 #Up
65 67 69 1
66 69 70 2
67 69 71 1
68 1 2 1
69 3 4 1
70 3 2 1
71 5 6 1
72 6 3 2
73 5 72 1
74 73 74 1
75 73 72 1
76 75 76 1
77 76 73 2
78 75 77 1
79 78 79 1
80 78 77 1
81 80 81 1
82 81 78 2
83 80 82 1
84 83 84 1
85 83 82 1
86 85 86 1
87 86 83 2
88 85 87 1
89 88 89 1
90 88 87 1
91 90 91 1
92 91 88 2
93 90 92 1
94 93 94 1
95 93 92 1
96 95 96 1
97 96 93 2
98 95 97 1
99 98 99 1
100 98 97 1
101 100 101 1
102 101 98 2
103 100 102 1
104 103 104 1
105 103 102 1
106 105 106 1
107 106 103 2
108 105 7 1
BRACKET 1 25.6900 -13.9300 25.6900 -8.6800
1 28.6300 -8.6800 28.6300 -13.9300
1 8
ORIGINAL 1 2 3 4 5 6
REPEAT 1 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87
1 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103
1 104 105 106
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