COMPOUND: C22186
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Entry
C22186 Compound
Name
Triglucosyl-(2,3-dihydroxybenzoylserine)3;
O-3-{O-3-[N-(2,3-Dihydroxybenzoyl)-C-5-deoxy-beta-D-glucosyl-L-seryl]-N-(2,3-dihydroxybenzoyl)-C-5-deoxy-beta-D-glucosyl-L-seryl}-N-(2,3-dihydroxybenzoyl)-C-5-deoxy-beta-D-glucosyl-L-serine
Formula
C48H59N3O31
Exact mass
1173.3133
Mol weight
1173.9836
Structure
Mol file
KCF file
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Reaction
R12474
Enzyme
3.1.1.107
Other DBs
PubChem:
405226377
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KCF data
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ATOM 82
1 C8y C 16.8757 -21.1477
2 C5a C 16.8757 -19.7472
3 C8y C 18.0661 -21.8479
4 C8x C 15.6853 -21.8479
5 N1b N 18.0661 -19.0470
6 O5a O 15.6153 -19.0470
7 C8y C 18.0661 -23.2484
8 O1a O 19.3265 -21.1477
9 C8y C 15.6853 -23.2484
10 C1c C 18.0661 -17.6465
11 C8x C 16.8757 -23.9486
12 O1a O 19.3265 -23.9486
13 C6a C 19.2565 -16.9463
14 C1b C 16.8757 -16.9463
15 O6a O 19.2565 -15.5458
16 O6a O 20.5169 -17.6465
17 O7a O 16.8757 -15.5458
18 C1b C 20.5169 -14.8456
19 C7a C 15.6153 -14.8456
20 C1c C 20.5169 -13.4451
21 C1c C 15.6153 -13.4451
22 O6a O 14.4249 -15.5458
23 N1b N 21.7073 -12.7449
24 C7a C 19.2565 -12.7449
25 N1b N 14.4249 -12.7449
26 C1b C 16.8757 -12.7449
27 C5a C 22.9677 -13.4451
28 O7a O 18.0661 -13.4451
29 O6a O 19.2565 -11.3444
30 C5a C 13.2345 -13.4451
31 C8y C 24.1581 -12.7449
32 O5a O 22.9677 -14.8456
33 C8y C 12.0441 -12.7449
34 O5a O 13.2345 -14.8456
35 C8y C 25.3485 -13.4451
36 C8x C 24.1581 -11.3444
37 C8y C 10.7836 -13.4451
38 C8x C 12.0441 -11.3444
39 C8y C 26.5389 -12.7449
40 O1a O 25.3485 -14.8456
41 C8y C 25.3485 -10.6441
42 C8y C 9.5932 -12.7449
43 O1a O 10.7836 -14.8456
44 C8y C 10.7836 -10.6441
45 C8x C 26.5389 -11.3444
46 O1a O 27.7994 -13.4451
47 C8x C 9.5932 -11.3444
48 O1a O 8.3328 -13.4451
49 C1y C 10.7836 -9.2437
50 O2x O 12.0441 -8.5434
51 C1y C 12.0441 -7.1430
52 C1y C 10.7836 -6.4427
53 C1y C 9.5932 -7.1430
54 C1y C 9.5932 -8.5434
55 O1a O 8.4028 -9.2437
56 O1a O 8.4028 -6.4427
57 O1a O 10.7836 -5.0423
58 C1b C 13.1644 -6.4427
59 O1a O 14.4249 -7.1430
60 C1y C 25.3485 -9.2437
61 O2x O 26.5389 -8.4734
62 C1y C 26.5389 -7.0729
63 C1y C 25.2785 -6.4427
64 C1y C 24.0881 -7.1430
65 C1y C 24.0881 -8.5434
66 O1a O 22.9677 -9.2437
67 O1a O 22.8977 -6.4427
68 O1a O 25.2085 -5.0423
69 C1b C 27.6593 -6.3727
70 O1a O 28.9197 -7.0729
71 C1y C 14.4249 -23.8786
72 O2x O 13.2345 -23.1083
73 C1y C 11.9740 -23.7386
74 C1y C 11.9740 -25.2090
75 C1y C 13.1644 -25.9093
76 C1y C 14.3548 -25.2791
77 O1a O 15.5452 -25.9793
78 O1a O 13.0944 -27.3098
79 O1a O 10.7136 -25.8393
80 C1b C 10.8537 -23.0383
81 O1a O 10.9237 -21.6378
82 O1a O 21.7293 -15.5456
BOND 87
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 1
5 2 6 2
6 3 7 2
7 3 8 1
8 4 9 1
9 10 5 1 #Up
10 7 11 1
11 7 12 1
12 10 13 1
13 10 14 1
14 13 15 1
15 13 16 2
16 14 17 1
17 17 19 1
18 18 20 1
19 19 21 1
20 19 22 2
21 20 23 1 #Up
22 20 24 1
23 21 25 1 #Up
24 21 26 1
25 23 27 1
26 24 28 1
27 24 29 2
28 25 30 1
29 27 31 1
30 27 32 2
31 30 33 1
32 30 34 2
33 31 35 2
34 31 36 1
35 33 37 1
36 33 38 2
37 35 39 1
38 35 40 1
39 36 41 2
40 37 42 2
41 37 43 1
42 38 44 1
43 39 45 2
44 39 46 1
45 42 47 1
46 42 48 1
47 9 11 2
48 26 28 1
49 41 45 1
50 44 47 2
51 49 44 1 #Up
52 49 50 1
53 50 51 1
54 51 52 1
55 52 53 1
56 53 54 1
57 49 54 1
58 54 55 1 #Down
59 53 56 1 #Up
60 52 57 1 #Down
61 51 58 1 #Up
62 58 59 1
63 60 41 1 #Up
64 60 61 1
65 61 62 1
66 62 63 1
67 63 64 1
68 64 65 1
69 60 65 1
70 65 66 1 #Down
71 64 67 1 #Up
72 63 68 1 #Down
73 62 69 1 #Up
74 69 70 1
75 71 9 1 #Up
76 71 72 1
77 72 73 1
78 73 74 1
79 74 75 1
80 75 76 1
81 71 76 1
82 76 77 1 #Down
83 75 78 1 #Up
84 74 79 1 #Down
85 73 80 1 #Up
86 80 81 1
87 18 82 1
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