COMPOUND: C20622
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Entry
C20622 Compound
Name
beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
Formula
C77H128N2O22P2
Exact mass
1494.8434
Mol weight
1495.7879
Structure
Mol file
KCF file
DB search
Reaction
R10436
R10439
Enzyme
2.4.1.122
2.4.1.308
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR03 Polyprenols
PR0303 Bactoprenol diphosphates
C20622 beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
BRITE hierarchy
Other DBs
PubChem:
172232346
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KCF data
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ATOM 103
1 C1b C 23.9400 -11.3400
2 C1b C 22.8900 -12.0400
3 C2c C 21.6300 -11.3400
4 C1a C 21.6300 -9.9400
5 C1b C 20.4400 -13.4400
6 C2b C 20.4400 -12.0400
7 O2b O 18.6900 -14.4900
8 C1a C 37.6600 -12.0400
9 C2c C 36.4000 -11.3400
10 C2b C 35.1400 -12.0400
11 C1a C 36.4000 -9.9400
12 C1b C 33.8800 -11.3400
13 C1b C 32.6900 -12.0400
14 C2c C 31.4300 -11.3400
15 C2b C 30.1700 -12.0400
16 C1a C 31.4300 -9.9400
17 C1b C 28.9100 -11.3400
18 C1b C 27.7200 -12.0400
19 C2c C 26.4600 -11.3400
20 C2b C 25.2000 -12.0400
21 C1a C 26.4600 -9.9400
22 P1b P 17.2200 -14.4900
23 O2c O 15.7500 -14.4900
24 O1c O 17.2200 -13.0200
25 O1c O 17.2200 -15.9600
26 P1b P 14.2800 -14.4900
27 O2b O 12.8100 -14.4900
28 O1c O 14.2800 -13.0200
29 O1c O 14.2800 -15.9600
30 C1y C 11.6200 -15.1900
31 O2x O 10.4300 -14.4900
32 C1y C 9.1700 -15.1900
33 C1y C 9.1700 -16.5900
34 C1y C 10.3600 -17.2900
35 C1y C 11.6200 -16.5900
36 C1b C 7.9800 -14.4900
37 O2a O 10.3600 -18.6900
38 O1a O 7.9800 -17.2900
39 N1b N 12.8100 -17.2900
40 O1a O 6.7900 -15.1900
41 C5a C 12.8100 -18.6900
42 O5a O 11.6200 -19.3900
43 C1a C 14.0000 -19.3900
44 C1y C 9.1700 -19.3900
45 O2x O 7.9800 -18.6900
46 C1y C 6.7200 -19.3900
47 C1y C 6.7200 -20.7900
48 C1y C 7.9100 -21.4900
49 C1y C 9.1700 -20.7900
50 C1b C 5.5300 -18.6900
51 O1a O 5.5300 -21.4900
52 O2a O 7.9100 -22.8900
53 N1b N 10.3600 -21.4900
54 O1a O 4.3400 -19.3900
55 C5a C 10.3600 -22.8900
56 O5a O 9.1700 -23.5900
57 C1a C 11.5500 -23.5900
58 C1y C 6.6976 -23.5900
59 O2x O 5.5021 -22.8996
60 C1y C 4.2896 -23.5995
61 C1y C 4.2894 -24.9995
62 C1y C 5.4849 -25.6899
63 C1y C 6.6974 -24.9900
64 C1b C 3.0584 -22.8885
65 O1a O 3.0666 -25.7054
66 O1a O 5.4847 -27.0898
67 O1a O 7.9266 -25.7000
68 O1a O 1.8616 -23.5795
69 C1b C 22.8900 -12.0400
70 C2c C 21.6300 -11.3400
71 C1a C 21.6300 -9.9400
72 C1b C 20.4400 -13.4400
73 C2b C 20.4400 -12.0400
74 C1b C 22.8900 -12.0400
75 C2c C 21.6300 -11.3400
76 C1a C 21.6300 -9.9400
77 C1b C 20.4400 -13.4400
78 C2b C 20.4400 -12.0400
79 C1b C 22.8900 -12.0400
80 C2c C 21.6300 -11.3400
81 C1a C 21.6300 -9.9400
82 C1b C 20.4400 -13.4400
83 C2b C 20.4400 -12.0400
84 C1b C 22.8900 -12.0400
85 C2c C 21.6300 -11.3400
86 C1a C 21.6300 -9.9400
87 C1b C 20.4400 -13.4400
88 C2b C 20.4400 -12.0400
89 C1b C 22.8900 -12.0400
90 C2c C 21.6300 -11.3400
91 C1a C 21.6300 -9.9400
92 C1b C 20.4400 -13.4400
93 C2b C 20.4400 -12.0400
94 C1b C 22.8900 -12.0400
95 C2c C 21.6300 -11.3400
96 C1a C 21.6300 -9.9400
97 C1b C 20.4400 -13.4400
98 C2b C 20.4400 -12.0400
99 C1b C 22.8900 -12.0400
100 C2c C 21.6300 -11.3400
101 C1a C 21.6300 -9.9400
102 C1b C 20.4400 -13.4400
103 C2b C 20.4400 -12.0400
BOND 105
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 #Up
33 35 39 1 #Down
34 36 40 1
35 39 41 1
36 41 42 2
37 41 43 1
38 44 37 1 #Down
39 44 45 1
40 45 46 1
41 46 47 1
42 47 48 1
43 48 49 1
44 44 49 1
45 46 50 1 #Up
46 47 51 1 #Up
47 48 52 1 #Up
48 49 53 1 #Down
49 50 54 1
50 53 55 1
51 55 56 2
52 55 57 1
53 58 52 1 #Up
54 58 59 1
55 59 60 1
56 60 61 1
57 61 62 1
58 62 63 1
59 58 63 1
60 60 64 1 #Up
61 61 65 1 #Up
62 62 66 1 #Up
63 63 67 1 #Down
64 64 68 1
65 1 2 1
66 3 4 1
67 3 2 1
68 5 6 1
69 6 3 2
70 5 69 1
71 70 71 1
72 70 69 1
73 72 73 1
74 73 70 2
75 72 74 1
76 75 76 1
77 75 74 1
78 77 78 1
79 78 75 2
80 77 79 1
81 80 81 1
82 80 79 1
83 82 83 1
84 83 80 2
85 82 84 1
86 85 86 1
87 85 84 1
88 87 88 1
89 88 85 2
90 87 89 1
91 90 91 1
92 90 89 1
93 92 93 1
94 93 90 2
95 92 94 1
96 95 96 1
97 95 94 1
98 97 98 1
99 98 95 2
100 97 99 1
101 100 101 1
102 100 99 1
103 102 103 1
104 103 100 2
105 102 7 1
BRACKET 1 20.1600 -15.0500 20.1600 -9.8700
1 23.0300 -9.8700 23.0300 -15.0500
1 8
ORIGINAL 1 2 3 4 5 6
REPEAT 1 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84
1 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100
1 101 102 103
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