COMPOUND: C22187
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Entry
C22187 Compound
Name
Diglucosyl-(2,3-dihydroxybenzoylserine)3;
Salmochelin S2
Formula
C42H49N3O26
Exact mass
1011.2604
Mol weight
1011.843
Structure
Mol file
KCF file
DB search
Reaction
R12475
Enzyme
3.1.1.107
Other DBs
PubChem:
405226378
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KCF data
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ATOM 71
1 C8y C 16.8746 -22.8263
2 C5a C 16.8746 -21.4260
3 C8y C 18.0649 -23.5266
4 C8x C 15.6843 -23.5266
5 N1b N 18.0649 -20.7258
6 O5a O 15.6143 -20.7258
7 C8y C 18.0649 -24.9269
8 O1a O 19.3253 -22.8263
9 C8x C 15.6843 -24.9269
10 C1c C 18.0649 -19.3253
11 C8x C 16.8746 -25.6271
12 O1a O 19.3253 -25.6271
13 C1b C 19.2553 -18.6252
14 C1b C 16.8746 -18.6252
15 O1a O 20.5156 -19.3253
16 O7a O 16.8746 -17.2248
17 C6a C 20.5156 -16.5246
18 C7a C 15.6143 -16.5246
19 C1c C 20.5156 -15.1242
20 C1c C 15.6143 -15.1242
21 O6a O 14.4239 -17.2248
22 N1b N 21.7060 -14.4240
23 C7a C 19.2553 -14.4240
24 N1b N 14.4239 -14.4240
25 C1b C 16.8746 -14.4240
26 C5a C 22.9664 -15.1242
27 O7a O 18.0649 -15.1242
28 O6a O 19.2553 -13.0236
29 C5a C 13.2337 -15.1242
30 C8y C 24.1566 -14.4240
31 O5a O 22.9664 -16.5246
32 C8y C 12.0433 -14.4240
33 O5a O 13.2337 -16.5246
34 C8y C 25.3470 -15.1242
35 C8x C 24.1566 -13.0236
36 C8y C 10.7829 -15.1242
37 C8x C 12.0433 -13.0236
38 C8y C 26.5373 -14.4240
39 O1a O 25.3470 -16.5246
40 C8y C 25.3470 -12.3234
41 C8y C 9.5926 -14.4240
42 O1a O 10.7829 -16.5246
43 C8y C 10.7829 -12.3234
44 C8x C 26.5373 -13.0236
45 O1a O 27.7976 -15.1242
46 C8x C 9.5926 -13.0236
47 O1a O 8.3322 -15.1242
48 C1y C 10.7829 -10.9231
49 O2x O 12.0433 -10.2229
50 C1y C 12.0433 -8.8224
51 C1y C 10.7829 -8.1223
52 C1y C 9.5926 -8.8224
53 C1y C 9.5926 -10.2229
54 O1a O 8.4023 -10.9231
55 O1a O 8.4023 -8.1223
56 O1a O 10.7829 -6.7218
57 C1b C 13.1636 -8.1223
58 O1a O 14.4239 -8.8224
59 C1y C 25.3470 -10.9231
60 O2x O 26.5373 -10.1529
61 C1y C 26.5373 -8.7524
62 C1y C 25.2770 -8.1223
63 C1y C 24.0866 -8.8224
64 C1y C 24.0866 -10.2229
65 O1a O 22.9664 -10.9231
66 O1a O 22.8963 -8.1223
67 O1a O 25.2069 -6.7218
68 C1b C 27.6576 -8.0522
69 O1a O 28.9180 -8.7524
70 O6a O 21.5060 -17.5149
71 O6a O 19.2190 -17.0617
BOND 75
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 14 16 1
16 16 18 1
17 17 19 1
18 18 20 1
19 18 21 2
20 19 22 1 #Up
21 19 23 1
22 20 24 1 #Up
23 20 25 1
24 22 26 1
25 23 27 1
26 23 28 2
27 24 29 1
28 26 30 1
29 26 31 2
30 29 32 1
31 29 33 2
32 30 34 2
33 30 35 1
34 32 36 1
35 32 37 2
36 34 38 1
37 34 39 1
38 35 40 2
39 36 41 2
40 36 42 1
41 37 43 1
42 38 44 2
43 38 45 1
44 41 46 1
45 41 47 1
46 9 11 2
47 25 27 1
48 40 44 1
49 43 46 2
50 48 43 1 #Up
51 48 49 1
52 49 50 1
53 50 51 1
54 51 52 1
55 52 53 1
56 48 53 1
57 53 54 1 #Down
58 52 55 1 #Up
59 51 56 1 #Down
60 50 57 1 #Up
61 57 58 1
62 59 40 1 #Up
63 59 60 1
64 60 61 1
65 61 62 1
66 62 63 1
67 63 64 1
68 59 64 1
69 64 65 1 #Down
70 63 66 1 #Up
71 62 67 1 #Down
72 61 68 1 #Up
73 68 69 1
74 17 70 1
75 17 71 2
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