COMPOUND: C21781
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Entry
C21781 Compound
Name
alpha-D-Mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol
Formula
C81H135NO27P2
Exact mass
1615.8697
Mol weight
1616.87
Structure
Mol file
KCF file
DB search
Reaction
R11938
Enzyme
2.4.1.349
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR03 Polyprenols
PR0303 Bactoprenol diphosphates
C21781 alpha-D-Mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol
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Other DBs
PubChem:
354339124
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KCF data
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ATOM 111
1 C1y C 18.1300 -32.9000
2 C1y C 15.6800 -32.9000
3 C1y C 15.6800 -34.3000
4 C1y C 16.8700 -35.0000
5 C1y C 18.1300 -34.3000
6 O2x O 16.8700 -32.2000
7 O1a O 19.3200 -35.0000
8 O1a O 16.8700 -36.4000
9 C1b C 14.4900 -32.2000
10 O1a O 14.4900 -35.0000
11 O1a O 13.2300 -32.9000
12 C1y C 20.5800 -28.7000
13 C1y C 18.1300 -28.7000
14 C1y C 18.1300 -30.1000
15 C1y C 19.3200 -30.8000
16 C1y C 20.5800 -30.1000
17 O2x O 19.3200 -28.0000
18 O1a O 21.7700 -30.8000
19 C1b C 16.9400 -28.0000
20 O1a O 16.9400 -30.8000
21 O1a O 15.6800 -28.7000
22 C1b C 37.8000 -16.4500
23 C1b C 36.7500 -17.1500
24 C2c C 35.4900 -16.4500
25 C1a C 35.4900 -15.0500
26 C1b C 34.3000 -18.5500
27 C2b C 34.3000 -17.1500
28 O2b O 32.5500 -19.6000
29 C1a C 51.5200 -17.1500
30 C2c C 50.2600 -16.4500
31 C2b C 49.0000 -17.1500
32 C1a C 50.2600 -15.0500
33 C1b C 47.7400 -16.4500
34 C1b C 46.5500 -17.1500
35 C2c C 45.2900 -16.4500
36 C2b C 44.0300 -17.1500
37 C1a C 45.2900 -15.0500
38 C1b C 42.7700 -16.4500
39 C1b C 41.5800 -17.1500
40 C2c C 40.3200 -16.4500
41 C2b C 39.0600 -17.1500
42 C1a C 40.3200 -15.0500
43 P1b P 31.0800 -19.6000
44 O2c O 29.6100 -19.6000
45 O1c O 31.0800 -18.1300
46 O1c O 31.0800 -21.0700
47 P1b P 28.1400 -19.6000
48 O2b O 26.6700 -19.6000
49 O1c O 28.1400 -18.1300
50 O1c O 28.1400 -21.0700
51 C1y C 25.4800 -20.3000
52 O2x O 24.2900 -19.6000
53 C1y C 23.0300 -20.3000
54 C1y C 23.0300 -21.7000
55 C1y C 24.2200 -22.4000
56 C1y C 25.4800 -21.7000
57 C1b C 21.8400 -19.6000
58 O2a O 24.2200 -23.8000
59 O1a O 21.8400 -22.4000
60 N1b N 26.6700 -22.4000
61 O1a O 20.6500 -20.3000
62 C5a C 26.6700 -23.8000
63 O5a O 25.4800 -24.5000
64 C1a C 27.8600 -24.5000
65 C1y C 23.0300 -24.5000
66 C1y C 20.5800 -24.5000
67 C1y C 20.5800 -25.9000
68 C1y C 21.7700 -26.6000
69 C1y C 23.0300 -25.9000
70 O2x O 21.7700 -23.8000
71 O1a O 24.2200 -26.6000
72 C1b C 19.3900 -23.8000
73 O1a O 19.3900 -26.6000
74 O1a O 18.2000 -24.5000
75 O2a O 21.7700 -28.0000
76 O2a O 19.3200 -32.2000
77 C1b C 36.7500 -17.1500
78 C2c C 35.4900 -16.4500
79 C1a C 35.4900 -15.0500
80 C1b C 34.3000 -18.5500
81 C2b C 34.3000 -17.1500
82 C1b C 36.7500 -17.1500
83 C2c C 35.4900 -16.4500
84 C1a C 35.4900 -15.0500
85 C1b C 34.3000 -18.5500
86 C2b C 34.3000 -17.1500
87 C1b C 36.7500 -17.1500
88 C2c C 35.4900 -16.4500
89 C1a C 35.4900 -15.0500
90 C1b C 34.3000 -18.5500
91 C2b C 34.3000 -17.1500
92 C1b C 36.7500 -17.1500
93 C2c C 35.4900 -16.4500
94 C1a C 35.4900 -15.0500
95 C1b C 34.3000 -18.5500
96 C2b C 34.3000 -17.1500
97 C1b C 36.7500 -17.1500
98 C2c C 35.4900 -16.4500
99 C1a C 35.4900 -15.0500
100 C1b C 34.3000 -18.5500
101 C2b C 34.3000 -17.1500
102 C1b C 36.7500 -17.1500
103 C2c C 35.4900 -16.4500
104 C1a C 35.4900 -15.0500
105 C1b C 34.3000 -18.5500
106 C2b C 34.3000 -17.1500
107 C1b C 36.7500 -17.1500
108 C2c C 35.4900 -16.4500
109 C1a C 35.4900 -15.0500
110 C1b C 34.3000 -18.5500
111 C2b C 34.3000 -17.1500
BOND 114
1 2 3 1
2 3 4 1
3 4 5 1
4 5 1 1
5 2 6 1
6 5 7 1 #Up
7 4 8 1 #Up
8 2 9 1 #Up
9 3 10 1 #Down
10 6 1 1
11 9 11 1
12 13 14 1
13 14 15 1
14 15 16 1
15 16 12 1
16 13 17 1
17 16 18 1 #Up
18 13 19 1 #Up
19 14 20 1 #Down
20 17 12 1
21 19 21 1
22 33 34 1
23 34 35 1
24 35 36 2
25 35 37 1
26 36 38 1
27 31 33 1
28 29 30 1
29 30 31 2
30 38 39 1
31 39 40 1
32 40 41 2
33 40 42 1
34 41 22 1
35 30 32 1
36 28 43 1
37 43 44 1
38 43 45 1
39 43 46 2
40 44 47 1
41 47 48 1
42 47 49 1
43 47 50 2
44 51 48 1 #Down
45 51 52 1
46 52 53 1
47 53 54 1
48 54 55 1
49 55 56 1
50 51 56 1
51 53 57 1 #Up
52 55 58 1 #Up
53 54 59 1 #Down
54 56 60 1 #Down
55 57 61 1
56 60 62 1
57 62 63 2
58 62 64 1
59 65 58 1 #Down
60 66 67 1
61 67 68 1
62 68 69 1
63 69 65 1
64 66 70 1
65 69 71 1 #Up
66 66 72 1 #Up
67 67 73 1 #Down
68 70 65 1
69 72 74 1
70 68 75 1 #Up
71 12 75 1 #Down
72 15 76 1 #Up
73 1 76 1 #Down
74 22 23 1
75 24 25 1
76 24 23 1
77 26 27 1
78 27 24 2
79 26 77 1
80 78 79 1
81 78 77 1
82 80 81 1
83 81 78 2
84 80 82 1
85 83 84 1
86 83 82 1
87 85 86 1
88 86 83 2
89 85 87 1
90 88 89 1
91 88 87 1
92 90 91 1
93 91 88 2
94 90 92 1
95 93 94 1
96 93 92 1
97 95 96 1
98 96 93 2
99 95 97 1
100 98 99 1
101 98 97 1
102 100 101 1
103 101 98 2
104 100 102 1
105 103 104 1
106 103 102 1
107 105 106 1
108 106 103 2
109 105 107 1
110 108 109 1
111 108 107 1
112 110 111 1
113 111 108 2
114 110 28 1
BRACKET 1 34.0200 -19.6700 34.0200 -14.4200
1 36.9600 -14.4200 36.9600 -19.6700
1 8
ORIGINAL 1 23 24 25 26 27
REPEAT 1 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92
1 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
1 109 110 111
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