COMPOUND: C19857
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Entry
C19857 Compound
Name
D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol
Formula
C85H140O33P2
Exact mass
1750.8752
Mol weight
1751.95
Structure
Mol file
KCF file
DB search
Reaction
R09734
R09760
Enzyme
2.4.1.251
2.5.1.95
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR03 Polyprenols
PR0303 Bactoprenol diphosphates
C19857 D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol
Other DBs
PubChem:
135626324
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KCF data
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ATOM 120
1 C1y C 22.5400 -31.0100
2 C1y C 22.5400 -32.4100
3 O2x O 21.3500 -30.3100
4 C1b C 23.8000 -30.3100
5 C1y C 21.3500 -33.1100
6 O1a O 23.8000 -33.1100
7 C1y C 20.0900 -31.0100
8 O1a O 24.8500 -31.2200
9 C1y C 20.0900 -32.4100
10 O1a O 21.3500 -34.5100
11 O1a O 18.9000 -33.1100
12 C1y C 17.5700 -27.9300
13 C1y C 17.5700 -29.3300
14 O2x O 16.3800 -27.2300
15 C6a C 18.7600 -27.3000
16 C1y C 16.3800 -30.0300
17 O2a O 18.7600 -30.0300
18 C1y C 15.1200 -27.9300
19 O6a O 19.8100 -28.2100
20 O6a O 18.7600 -25.9000
21 C1y C 15.1200 -29.3300
22 O1a O 16.3800 -31.4300
23 O1a O 13.9300 -30.0300
24 C1y C 10.0800 -24.8500
25 C1y C 10.0800 -26.2500
26 O2x O 11.2700 -24.1500
27 C1b C 8.8900 -24.1500
28 C1y C 11.2700 -26.9500
29 O1a O 8.8900 -26.9500
30 C1y C 12.5300 -24.8500
31 O1a O 7.7700 -25.0600
32 C1y C 12.5300 -26.2500
33 O1a O 11.2700 -28.3500
34 O2a O 13.7200 -26.9500
35 C1y C 12.2500 -20.4400
36 C1y C 12.2500 -21.8400
37 O2x O 13.4400 -19.7400
38 C1b C 10.9900 -19.7400
39 C1y C 13.4400 -22.5400
40 O1a O 10.9900 -22.5400
41 C1y C 14.7000 -20.4400
42 O1a O 9.9400 -20.6500
43 C1y C 14.7000 -21.8400
44 O2a O 13.4400 -23.9400
45 O1a O 15.8900 -22.5400
46 C1y C 16.6600 -17.2200
47 C1y C 16.6600 -18.6200
48 O2x O 17.8500 -16.5200
49 C1b C 15.4000 -16.5200
50 C1y C 17.8500 -19.3200
51 O2a O 15.4000 -19.3200
52 C1y C 19.1100 -17.2200
53 O1a O 14.3500 -17.4300
54 C1y C 19.1100 -18.6200
55 O1a O 17.8500 -20.7200
56 O1a O 20.3000 -19.3200
57 C1b C 31.1500 -13.0900
58 C1b C 30.1000 -13.7900
59 C2c C 28.8400 -13.0900
60 C1a C 28.8400 -11.6900
61 C1b C 27.6500 -15.1900
62 C2b C 27.6500 -13.7900
63 O2b O 25.9000 -16.2400
64 C1a C 44.8700 -13.7900
65 C2c C 43.6100 -13.0900
66 C2b C 42.3500 -13.7900
67 C1a C 43.6100 -11.6900
68 C1b C 41.0900 -13.0900
69 C1b C 39.9000 -13.7900
70 C2c C 38.6400 -13.0900
71 C2b C 37.3800 -13.7900
72 C1a C 38.6400 -11.6900
73 C1b C 36.1200 -13.0900
74 C1b C 34.9300 -13.7900
75 C2c C 33.6700 -13.0900
76 C2b C 32.4100 -13.7900
77 C1a C 33.6700 -11.6900
78 P1b P 24.4300 -16.2400
79 O2c O 22.9600 -16.2400
80 O1c O 24.4300 -14.7700
81 O1c O 24.4300 -17.7100
82 P1b P 21.4900 -16.2400
83 O2b O 20.0200 -16.2400
84 O1c O 21.4900 -14.7700
85 O1c O 21.4900 -17.7100
86 C1b C 30.1000 -13.7900
87 C2c C 28.8400 -13.0900
88 C1a C 28.8400 -11.6900
89 C1b C 27.6500 -15.1900
90 C2b C 27.6500 -13.7900
91 C1b C 30.1000 -13.7900
92 C2c C 28.8400 -13.0900
93 C1a C 28.8400 -11.6900
94 C1b C 27.6500 -15.1900
95 C2b C 27.6500 -13.7900
96 C1b C 30.1000 -13.7900
97 C2c C 28.8400 -13.0900
98 C1a C 28.8400 -11.6900
99 C1b C 27.6500 -15.1900
100 C2b C 27.6500 -13.7900
101 C1b C 30.1000 -13.7900
102 C2c C 28.8400 -13.0900
103 C1a C 28.8400 -11.6900
104 C1b C 27.6500 -15.1900
105 C2b C 27.6500 -13.7900
106 C1b C 30.1000 -13.7900
107 C2c C 28.8400 -13.0900
108 C1a C 28.8400 -11.6900
109 C1b C 27.6500 -15.1900
110 C2b C 27.6500 -13.7900
111 C1b C 30.1000 -13.7900
112 C2c C 28.8400 -13.0900
113 C1a C 28.8400 -11.6900
114 C1b C 27.6500 -15.1900
115 C2b C 27.6500 -13.7900
116 C1b C 30.1000 -13.7900
117 C2c C 28.8400 -13.0900
118 C1a C 28.8400 -11.6900
119 C1b C 27.6500 -15.1900
120 C2b C 27.6500 -13.7900
BOND 124
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 1 #Up
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 1 #Down
10 9 11 1 #Down
11 7 9 1
12 12 13 1
13 12 14 1
14 12 15 1 #Down
15 13 16 1
16 13 17 1 #Up
17 14 18 1
18 15 19 1
19 15 20 2
20 16 21 1
21 16 22 1 #Down
22 21 23 1 #Up
23 18 21 1
24 24 25 1
25 24 26 1
26 24 27 1 #Up
27 25 28 1
28 25 29 1 #Down
29 26 30 1
30 27 31 1
31 28 32 1
32 28 33 1 #Up
33 32 34 1 #Up
34 30 32 1
35 35 36 1
36 35 37 1
37 35 38 1 #Up
38 36 39 1
39 36 40 1 #Down
40 37 41 1
41 38 42 1
42 39 43 1
43 39 44 1 #Up
44 43 45 1 #Down
45 41 43 1
46 46 47 1
47 46 48 1
48 46 49 1 #Up
49 47 50 1
50 47 51 1 #Down
51 48 52 1
52 49 53 1
53 50 54 1
54 50 55 1 #Up
55 54 56 1 #Down
56 52 54 1
57 68 69 1
58 69 70 1
59 70 71 2
60 70 72 1
61 71 73 1
62 66 68 1
63 64 65 1
64 65 66 2
65 73 74 1
66 74 75 1
67 75 76 2
68 75 77 1
69 76 57 1
70 65 67 1
71 63 78 1
72 78 79 1
73 78 80 1
74 78 81 2
75 79 82 1
76 82 83 1
77 82 84 1
78 82 85 2
79 52 83 1 #Down
80 41 51 1 #Up
81 30 44 1 #Down
82 18 34 1 #Down
83 7 17 1 #Down
84 57 58 1
85 59 60 1
86 59 58 1
87 61 62 1
88 62 59 2
89 61 86 1
90 87 88 1
91 87 86 1
92 89 90 1
93 90 87 2
94 89 91 1
95 92 93 1
96 92 91 1
97 94 95 1
98 95 92 2
99 94 96 1
100 97 98 1
101 97 96 1
102 99 100 1
103 100 97 2
104 99 101 1
105 102 103 1
106 102 101 1
107 104 105 1
108 105 102 2
109 104 106 1
110 107 108 1
111 107 106 1
112 109 110 1
113 110 107 2
114 109 111 1
115 112 113 1
116 112 111 1
117 114 115 1
118 115 112 2
119 114 116 1
120 117 118 1
121 117 116 1
122 119 120 1
123 120 117 2
124 119 63 1
BRACKET 1 27.3700 -16.3100 27.3700 -11.0600
1 30.3800 -11.0600 30.3800 -16.3100
1 8
ORIGINAL 1 58 59 60 61 62
REPEAT 1 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101
1 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117
1 118 119 120
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