COMPOUND: C19870
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Entry
C19870 Compound
Name
4,6-CH3(COO-)C-D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol
Formula
C88H142O35P2
Exact mass
1820.8807
Mol weight
1821.99
Structure
Mol file
KCF file
DB search
Reaction
R09760
Enzyme
2.5.1.95
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR03 Polyprenols
PR0303 Bactoprenol diphosphates
C19870 4,6-CH3(COO-)C-D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol
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PubChem:
135626337
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KCF data
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ATOM 125
1 C1y C 22.5400 -29.4700
2 C1y C 22.5400 -30.8700
3 O2x O 21.3500 -28.7700
4 C1x C 23.8000 -28.7700
5 C1y C 21.3500 -31.5700
6 O2x O 23.8000 -31.5700
7 C1y C 20.0900 -29.4700
8 O2x O 24.8500 -29.6800
9 C1y C 20.0900 -30.8700
10 O1a O 21.3500 -32.9700
11 O1a O 18.9000 -31.5700
12 C1y C 17.5700 -26.3900
13 C1y C 17.5700 -27.7900
14 O2x O 16.3800 -25.6900
15 C6a C 18.7600 -25.7600
16 C1y C 16.3800 -28.4900
17 O2a O 18.7600 -28.4900
18 C1y C 15.1200 -26.3900
19 O6a O 19.8100 -26.6700
20 O6a O 18.7600 -24.3600
21 C1y C 15.1200 -27.7900
22 O1a O 16.3800 -29.8900
23 O1a O 13.9300 -28.4900
24 C1y C 10.0800 -23.3100
25 C1y C 10.0800 -24.7100
26 O2x O 11.2700 -22.6100
27 C1b C 8.8900 -22.6100
28 C1y C 11.2700 -25.4100
29 O1a O 8.8900 -25.4100
30 C1y C 12.5300 -23.3100
31 O1a O 7.7700 -23.5200
32 C1y C 12.5300 -24.7100
33 O1a O 11.2700 -26.8100
34 O2a O 13.7200 -25.4100
35 C1y C 12.2500 -18.9000
36 C1y C 12.2500 -20.3000
37 O2x O 13.4400 -18.2000
38 C1b C 10.9900 -18.2000
39 C1y C 13.4400 -21.0000
40 O1a O 10.9900 -21.0000
41 C1y C 14.7000 -18.9000
42 O1a O 9.9400 -19.1100
43 C1y C 14.7000 -20.3000
44 O2a O 13.4400 -22.4000
45 O1a O 15.8900 -21.0000
46 C1y C 16.6600 -15.6800
47 C1y C 16.6600 -17.0800
48 O2x O 17.8500 -14.9800
49 C1b C 15.4000 -14.9800
50 C1y C 17.8500 -17.7800
51 O2a O 15.4000 -17.7800
52 C1y C 19.1100 -15.6800
53 O1a O 14.3500 -15.8900
54 C1y C 19.1100 -17.0800
55 O1a O 17.8500 -19.1800
56 O1a O 20.3000 -17.7800
57 C1b C 31.1500 -11.5500
58 C1b C 30.1000 -12.2500
59 C2c C 28.8400 -11.5500
60 C1a C 28.8400 -10.1500
61 C1b C 27.6500 -13.6500
62 C2b C 27.6500 -12.2500
63 O2b O 25.9000 -14.7000
64 C1a C 44.8700 -12.2500
65 C2c C 43.6100 -11.5500
66 C2b C 42.3500 -12.2500
67 C1a C 43.6100 -10.1500
68 C1b C 41.0900 -11.5500
69 C1b C 39.9000 -12.2500
70 C2c C 38.6400 -11.5500
71 C2b C 37.3800 -12.2500
72 C1a C 38.6400 -10.1500
73 C1b C 36.1200 -11.5500
74 C1b C 34.9300 -12.2500
75 C2c C 33.6700 -11.5500
76 C2b C 32.4100 -12.2500
77 C1a C 33.6700 -10.1500
78 P1b P 24.4300 -14.7000
79 O2c O 22.9600 -14.7000
80 O1c O 24.4300 -13.2300
81 O1c O 24.4300 -16.1700
82 P1b P 21.4900 -14.7000
83 O2b O 20.0200 -14.7000
84 O1c O 21.4900 -13.2300
85 O1c O 21.4900 -16.1700
86 C1z C 25.6200 -31.3600
87 C1a C 26.9723 -30.9977
88 C6a C 25.6200 -32.7600
89 O6a O 24.4076 -33.4600
90 O6a O 26.8324 -33.4600
91 C1b C 30.1000 -12.2500
92 C2c C 28.8400 -11.5500
93 C1a C 28.8400 -10.1500
94 C1b C 27.6500 -13.6500
95 C2b C 27.6500 -12.2500
96 C1b C 30.1000 -12.2500
97 C2c C 28.8400 -11.5500
98 C1a C 28.8400 -10.1500
99 C1b C 27.6500 -13.6500
100 C2b C 27.6500 -12.2500
101 C1b C 30.1000 -12.2500
102 C2c C 28.8400 -11.5500
103 C1a C 28.8400 -10.1500
104 C1b C 27.6500 -13.6500
105 C2b C 27.6500 -12.2500
106 C1b C 30.1000 -12.2500
107 C2c C 28.8400 -11.5500
108 C1a C 28.8400 -10.1500
109 C1b C 27.6500 -13.6500
110 C2b C 27.6500 -12.2500
111 C1b C 30.1000 -12.2500
112 C2c C 28.8400 -11.5500
113 C1a C 28.8400 -10.1500
114 C1b C 27.6500 -13.6500
115 C2b C 27.6500 -12.2500
116 C1b C 30.1000 -12.2500
117 C2c C 28.8400 -11.5500
118 C1a C 28.8400 -10.1500
119 C1b C 27.6500 -13.6500
120 C2b C 27.6500 -12.2500
121 C1b C 30.1000 -12.2500
122 C2c C 28.8400 -11.5500
123 C1a C 28.8400 -10.1500
124 C1b C 27.6500 -13.6500
125 C2b C 27.6500 -12.2500
BOND 130
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 6 86 1
85 8 86 1
86 86 87 1
87 86 88 1
88 88 89 2
89 88 90 1
90 57 58 1
91 59 60 1
92 59 58 1
93 61 62 1
94 62 59 2
95 61 91 1
96 92 93 1
97 92 91 1
98 94 95 1
99 95 92 2
100 94 96 1
101 97 98 1
102 97 96 1
103 99 100 1
104 100 97 2
105 99 101 1
106 102 103 1
107 102 101 1
108 104 105 1
109 105 102 2
110 104 106 1
111 107 108 1
112 107 106 1
113 109 110 1
114 110 107 2
115 109 111 1
116 112 113 1
117 112 111 1
118 114 115 1
119 115 112 2
120 114 116 1
121 117 118 1
122 117 116 1
123 119 120 1
124 120 117 2
125 119 121 1
126 122 123 1
127 122 121 1
128 124 125 1
129 125 122 2
130 124 63 1
BRACKET 1 27.3700 -14.7700 27.3700 -9.5200
1 30.3800 -9.5200 30.3800 -14.7700
1 8
ORIGINAL 1 58 59 60 61 62
REPEAT 1 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106
1 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122
1 123 124 125
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