COMPOUND: C20427
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Entry
C20427 Compound
Name
N-Acetyl-D-galactosaminyl-alpha-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyldiphospho-tritrans,heptacis-undecaprenol
Formula
C73H121N3O16P2
Exact mass
1357.8222
Mol weight
1358.70
Structure
Mol file
KCF file
DB search
Reaction
R10188
Enzyme
2.4.1.290
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR03 Polyprenols
PR0303 Bactoprenol diphosphates
C20427 N-Acetyl-D-galactosaminyl-alpha-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyldiphospho-tritrans,heptacis-undecaprenol
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Other DBs
PubChem:
163312164
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KCF data
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ATOM 94
1 O2c O 27.1275 -20.1229
2 P1b P 25.7784 -20.1229
3 O2b O 24.4232 -20.1167
4 O1c O 25.7784 -18.7677
5 O1c O 25.7784 -21.4719
6 C1y C 23.0927 -20.8501
7 C1y C 23.0927 -22.2180
8 O2x O 21.9053 -20.1726
9 C1y C 21.9053 -22.9079
10 N1b N 24.7589 -23.1007
11 C1y C 20.7365 -20.8501
12 C1y C 20.7365 -22.2180
13 C5a C 25.8637 -23.8485
14 C1a C 19.5679 -20.1726
15 N1b N 19.5616 -22.8831
16 C1a C 25.8822 -25.2845
17 O5a O 27.0326 -23.1070
18 C5a C 18.3336 -22.1598
19 C1a C 17.1073 -22.8533
20 O5a O 18.3458 -20.7884
21 C1b C 35.2800 -16.9400
22 C1b C 34.2300 -17.6400
23 C2c C 32.9700 -16.9400
24 C1a C 32.9700 -15.5400
25 C1b C 31.7800 -19.0400
26 C2b C 31.7800 -17.6400
27 O2b O 30.0300 -20.0900
28 C2c C 47.7400 -16.9400
29 C2b C 46.4800 -17.6400
30 C1a C 47.7400 -15.5400
31 C1b C 45.2200 -16.9400
32 C1b C 44.0300 -17.6400
33 C2c C 42.7700 -16.9400
34 C2b C 41.5100 -17.6400
35 C1a C 42.7700 -15.5400
36 C1b C 40.2500 -16.9400
37 C1b C 39.0600 -17.6400
38 C2c C 37.8000 -16.9400
39 C2b C 36.5400 -17.6400
40 C1a C 37.8000 -15.5400
41 P1b P 28.5600 -20.0900
42 O1c O 28.5600 -18.6200
43 O1c O 28.5600 -21.5600
44 C1b C 48.9466 -17.6500
45 C1b C 50.1563 -16.9647
46 C2b C 51.3766 -17.6830
47 C2c C 52.5858 -16.9987
48 C1a C 53.7852 -17.7051
49 C1a C 52.5977 -15.6103
50 C1y C 20.6862 -26.8500
51 C1y C 19.4657 -27.5573
52 C1y C 20.6862 -25.4479
53 C1y C 18.2629 -26.8500
54 O1a O 19.4716 -28.9532
55 O2x O 19.4657 -24.7409
56 O2a O 21.9071 -24.6683
57 C1y C 18.2629 -25.4479
58 O1a O 17.0542 -27.5573
59 C1b C 17.0542 -24.7409
60 O1a O 15.9846 -25.6595
61 N1b N 21.9507 -27.5789
62 C5a C 23.1998 -26.8262
63 C1a C 24.4560 -27.5514
64 O5a O 23.1862 -25.6658
65 C1b C 34.2300 -17.6400
66 C2c C 32.9700 -16.9400
67 C1a C 32.9700 -15.5400
68 C1b C 31.7800 -19.0400
69 C2b C 31.7800 -17.6400
70 C1b C 34.2300 -17.6400
71 C2c C 32.9700 -16.9400
72 C1a C 32.9700 -15.5400
73 C1b C 31.7800 -19.0400
74 C2b C 31.7800 -17.6400
75 C1b C 34.2300 -17.6400
76 C2c C 32.9700 -16.9400
77 C1a C 32.9700 -15.5400
78 C1b C 31.7800 -19.0400
79 C2b C 31.7800 -17.6400
80 C1b C 34.2300 -17.6400
81 C2c C 32.9700 -16.9400
82 C1a C 32.9700 -15.5400
83 C1b C 31.7800 -19.0400
84 C2b C 31.7800 -17.6400
85 C1b C 34.2300 -17.6400
86 C2c C 32.9700 -16.9400
87 C1a C 32.9700 -15.5400
88 C1b C 31.7800 -19.0400
89 C2b C 31.7800 -17.6400
90 C1b C 34.2300 -17.6400
91 C2c C 32.9700 -16.9400
92 C1a C 32.9700 -15.5400
93 C1b C 31.7800 -19.0400
94 C2b C 31.7800 -17.6400
BOND 95
1 1 2 1
2 2 3 1
3 2 4 1
4 2 5 2
5 6 3 1 #Down
6 6 7 1
7 6 8 1
8 7 9 1
9 7 10 1 #Down
10 8 11 1
11 9 12 1
12 10 13 1
13 11 14 1 #Up
14 12 15 1 #Down
15 13 16 1
16 13 17 2
17 11 12 1
18 15 18 1
19 18 19 1
20 18 20 2
21 31 32 1
22 32 33 1
23 33 34 2
24 33 35 1
25 34 36 1
26 29 31 1
27 28 29 2
28 36 37 1
29 37 38 1
30 38 39 2
31 38 40 1
32 39 21 1
33 28 30 1
34 27 41 1
35 41 42 1
36 41 43 2
37 28 44 1
38 44 45 1
39 45 46 1
40 46 47 2
41 47 48 1
42 47 49 1
43 1 41 1
44 50 51 1
45 50 52 1
46 51 53 1
47 51 54 1 #Up
48 52 55 1
49 52 56 1 #Down
50 53 57 1
51 53 58 1 #Up
52 57 59 1 #Up
53 59 60 1
54 55 57 1
55 50 61 1 #Down
56 61 62 1
57 62 63 1
58 62 64 2
59 9 56 1 #Up
60 21 22 1
61 23 24 1
62 23 22 1
63 25 26 1
64 26 23 2
65 25 65 1
66 66 67 1
67 66 65 1
68 68 69 1
69 69 66 2
70 68 70 1
71 71 72 1
72 71 70 1
73 73 74 1
74 74 71 2
75 73 75 1
76 76 77 1
77 76 75 1
78 78 79 1
79 79 76 2
80 78 80 1
81 81 82 1
82 81 80 1
83 83 84 1
84 84 81 2
85 83 85 1
86 86 87 1
87 86 85 1
88 88 89 1
89 89 86 2
90 88 90 1
91 91 92 1
92 91 90 1
93 93 94 1
94 94 91 2
95 93 27 1
BRACKET 1 31.4300 -20.1600 31.4300 -14.9100
1 34.3700 -14.9100 34.3700 -20.1600
1 7
ORIGINAL 1 22 23 24 25 26
REPEAT 1 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
1 81 82 83 84 85 86 87 88 89 90 91 92 93 94
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