Showing metabocard for Syringomycin (HMDB0303493)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 02:18:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 02:18:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0303493 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Syringomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Production by a sugar cane isolate of Pseudomonas syringae pv. syringae. Syringomycin is a general name given to a class of lipodepsinonapeptide molecules which are secreted by the plant pathogen Pseudomonas syringae. Lipodepsinonapeptides comprise a closed ring of nine nonribosomally-synthesized amino acids bonded to a fatty acid hydrocarbon tail. A commonly-encountered pathovar (pv) of P. syringae is P. syringae pv syringae which secretes a number of closely-related forms of the molecule. Syringomycins are virulence determinants which means that their secretion is required for the manifestation of disease symptoms on a number of stone fruit crop plants. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0303493 (Syringomycin)
Mrv1652309242104192D
97 98 0 0 1 0 999 V2000
-0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8885 -2.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 -2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 6 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
11 16 1 0 0 0 0
8 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 4 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
20 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 4 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
32 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 4 0 0 0
38 40 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 4 0 0 0
46 48 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 1 0 0 0
50 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 4 0 0 0
53 55 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 4 0 0 0
64 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
4 69 1 0 0 0 0
69 70 1 4 0 0 0
66 71 1 1 0 0 0
71 72 1 1 0 0 0
71 73 1 6 0 0 0
71 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
61 77 1 6 0 0 0
77 78 1 6 0 0 0
77 79 1 1 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
55 82 1 1 0 0 0
82 83 2 0 0 0 0
83 84 1 4 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 1 0 0 0
86 88 1 6 0 0 0
86 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
M END
3D MOL for HMDB0303493 (Syringomycin)HMDB0303493
RDKit 3D
Syringomycin
170171 0 0 0 0 0 0 0 0999 V2000
-5.7575 6.8297 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 5.6263 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 4.5994 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0130 3.4636 0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4267 2.2595 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4210 1.3677 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9067 1.7880 -1.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1713 2.6048 -1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2793 2.3822 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4446 2.9777 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5581 2.7438 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5464 1.8891 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4151 1.2788 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3302 1.5165 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2891 0.4833 -1.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6167 -0.6439 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2136 -1.1813 -2.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5439 -1.7344 -0.5428 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9182 -1.8150 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0483 -2.0791 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3758 -2.2026 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3081 -3.3329 0.9101 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2486 -4.6513 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3346 -5.1806 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0381 -5.3948 0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6058 -1.6912 0.4898 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4782 -2.1516 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7380 -1.9379 1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 -2.9658 -0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7897 -4.4574 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1714 -5.0107 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 -6.4349 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3729 -2.4926 -0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 -2.5768 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 -1.5125 -0.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4239 -3.7706 0.0448 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0251 -4.6429 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 -5.8398 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 -6.6281 0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 -3.5892 0.9684 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 -3.3261 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 -3.5670 2.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -2.7351 0.9292 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0415 -3.5139 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1426 -4.7538 0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 -2.5417 -0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 -1.4765 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7818 -1.5174 -2.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 -0.1726 -0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3562 0.1618 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 0.8019 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 2.0421 -0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5501 0.2473 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6350 -0.0640 -0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1094 1.0015 -1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7225 -0.7823 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8410 -1.1344 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8761 -1.9162 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4533 -1.1249 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1578 0.1130 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3141 -0.2739 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2990 -1.1601 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4144 -1.5369 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1252 -0.3077 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 0.9849 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7799 2.1326 -0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 2.8942 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 2.7710 1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 4.1291 -0.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3017 5.3200 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4501 5.4173 1.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 6.6124 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1810 7.8065 0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 4.0654 0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0237 4.3759 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 3.7488 1.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7040 5.3959 -0.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2445 6.4306 0.6429 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4842 7.5718 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 6.8071 1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 7.9663 1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 5.8248 2.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 5.0834 -1.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7804 4.7771 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2207 4.5592 -2.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7664 6.9526 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4858 7.6965 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 6.7137 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5748 5.5832 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4214 1.6893 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0982 2.1361 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4462 2.0807 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9533 3.6110 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6864 3.6513 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6416 3.2334 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4220 1.6915 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2023 0.6004 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2540 1.0201 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 -1.7550 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4128 -2.7153 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0372 -0.7785 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8582 -2.4872 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1543 -1.3396 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8711 -3.0743 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2061 -2.4081 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6124 -1.3250 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2966 -3.1763 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2505 -4.6696 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9303 -6.2260 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2858 -5.0942 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 -1.9371 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 -2.8430 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 -4.7355 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 -5.0075 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5100 -4.9213 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 -4.5416 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 -6.6713 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 -6.9880 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 -0.9041 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 -4.4211 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 -5.0351 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6295 -4.1120 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 -6.5206 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -5.5529 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1762 -6.1895 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 -7.1408 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 -2.8127 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -1.7150 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 -3.5582 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 -2.8625 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 -4.7946 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 -1.6089 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -0.1212 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5430 2.0584 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9059 1.0768 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 -0.6504 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2131 -0.8244 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8153 1.8607 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1078 -0.0875 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3108 -1.6629 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3642 -1.7609 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2275 -0.2078 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6436 -2.2244 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4189 -2.8631 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1558 -1.7464 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6747 -0.8102 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4547 0.7803 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6169 0.6573 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8490 0.6385 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9198 -0.7634 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8669 -2.1055 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7499 -0.5903 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9198 -2.0986 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0995 -2.2413 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1675 -0.6082 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1646 0.4501 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5948 0.0934 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 0.8717 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 0.9719 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 4.0638 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 5.0615 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6532 5.0114 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 7.0651 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 6.6461 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 2.7518 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 5.9807 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 6.0350 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 7.6051 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4673 6.0228 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7509 3.8970 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
7 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 3
23 25 1 0
18 26 1 0
26 27 2 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
29 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
36 40 1 0
40 41 2 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 2 3
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
49 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
69 74 1 0
74 75 2 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 2 0
80 82 1 0
77 83 1 0
83 84 2 0
84 85 1 0
84 3 1 0
14 9 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
6 90 1 0
7 91 1 6
8 92 1 0
8 93 1 0
10 94 1 0
11 95 1 0
12 96 1 0
13 97 1 0
14 98 1 0
17 99 1 0
18100 1 6
19101 1 0
19102 1 0
20103 1 0
20104 1 0
21105 1 0
21106 1 0
22107 1 0
24108 1 0
25109 1 0
25110 1 0
28111 1 0
29112 1 6
30113 1 0
30114 1 0
31115 1 0
31116 1 0
32117 1 0
32118 1 0
35119 1 0
36120 1 1
37121 1 0
37122 1 0
38123 1 0
38124 1 0
39125 1 0
39126 1 0
42127 1 0
43128 1 1
44129 1 0
44130 1 0
45131 1 0
48132 1 0
49133 1 1
52134 1 0
53135 1 0
53136 1 0
54137 1 6
55138 1 0
56139 1 0
56140 1 0
57141 1 0
57142 1 0
58143 1 0
58144 1 0
59145 1 0
59146 1 0
60147 1 0
60148 1 0
61149 1 0
61150 1 0
62151 1 0
62152 1 0
63153 1 0
63154 1 0
64155 1 0
64156 1 0
64157 1 0
65158 1 0
65159 1 0
69160 1 6
70161 1 6
71162 1 0
72163 1 0
72164 1 0
76165 1 0
77166 1 6
78167 1 1
79168 1 0
82169 1 0
85170 1 0
M END
3D SDF for HMDB0303493 (Syringomycin)
Mrv1652309242104192D
97 98 0 0 1 0 999 V2000
-0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8885 -2.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 -2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 6 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
11 16 1 0 0 0 0
8 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 4 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
20 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 4 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
32 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 4 0 0 0
38 40 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 4 0 0 0
46 48 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 1 0 0 0
50 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 4 0 0 0
53 55 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 4 0 0 0
64 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
4 69 1 0 0 0 0
69 70 1 4 0 0 0
66 71 1 1 0 0 0
71 72 1 1 0 0 0
71 73 1 6 0 0 0
71 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
61 77 1 6 0 0 0
77 78 1 6 0 0 0
77 79 1 1 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
55 82 1 1 0 0 0
82 83 2 0 0 0 0
83 84 1 4 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 1 0 0 0
86 88 1 6 0 0 0
86 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303493
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C(C)=C1N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(CCCNC(N)=N)N=C(O)[C@]([H])(CCN)N=C(O)[C@@]([H])(CCN)N=C(O)[C@@]([H])(CO)N=C(O)[C@]([H])(COC(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C1O)[C@]([H])(O)C(O)=O)[C@]([H])(O)CCl)N=C(O)C[C@@]([H])(O)CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/t30-,32-,33-,34+,35-,36+,37-,38+,40-,41-,42-/m0/s1
> <INCHI_KEY>
ZQVJBRJGDVZANE-XEZDWUKASA-N
> <FORMULA>
C53H85ClN14O17
> <MOLECULAR_WEIGHT>
1225.79
> <EXACT_MASS>
1224.590565
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
124.80923458045925
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3S,6S,12S,15S,18S,21R,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-{[(3S)-1,3-dihydroxydodecylidene]amino}-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid
> <ALOGPS_LOGP>
0.14
> <JCHEM_LOGP>
-0.43052063256853096
> <ALOGPS_LOGS>
-4.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
2.748380160830924
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2886405505791574
> <JCHEM_PKA_STRONGEST_BASIC>
11.905992713017817
> <JCHEM_POLAR_SURFACE_AREA>
551.7700000000002
> <JCHEM_REFRACTIVITY>
318.36350000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(3S,6S,12S,15S,18S,21R,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-{[(3S)-1,3-dihydroxydodecylidene]amino}-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0303493 (Syringomycin)HMDB0303493
RDKit 3D
Syringomycin
170171 0 0 0 0 0 0 0 0999 V2000
-5.7575 6.8297 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 5.6263 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 4.5994 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0130 3.4636 0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4267 2.2595 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4210 1.3677 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9067 1.7880 -1.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1713 2.6048 -1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2793 2.3822 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4446 2.9777 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5581 2.7438 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5464 1.8891 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4151 1.2788 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3302 1.5165 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2891 0.4833 -1.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6167 -0.6439 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2136 -1.1813 -2.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5439 -1.7344 -0.5428 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9182 -1.8150 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0483 -2.0791 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3758 -2.2026 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3081 -3.3329 0.9101 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2486 -4.6513 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3346 -5.1806 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0381 -5.3948 0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6058 -1.6912 0.4898 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4782 -2.1516 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7380 -1.9379 1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 -2.9658 -0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7897 -4.4574 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1714 -5.0107 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 -6.4349 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3729 -2.4926 -0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 -2.5768 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 -1.5125 -0.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4239 -3.7706 0.0448 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0251 -4.6429 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 -5.8398 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 -6.6281 0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 -3.5892 0.9684 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 -3.3261 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 -3.5670 2.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -2.7351 0.9292 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0415 -3.5139 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1426 -4.7538 0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 -2.5417 -0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 -1.4765 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7818 -1.5174 -2.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 -0.1726 -0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3562 0.1618 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 0.8019 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 2.0421 -0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5501 0.2473 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6350 -0.0640 -0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1094 1.0015 -1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7225 -0.7823 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8410 -1.1344 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8761 -1.9162 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4533 -1.1249 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1578 0.1130 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3141 -0.2739 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2990 -1.1601 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4144 -1.5369 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1252 -0.3077 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 0.9849 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7799 2.1326 -0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 2.8942 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 2.7710 1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 4.1291 -0.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3017 5.3200 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4501 5.4173 1.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 6.6124 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1810 7.8065 0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 4.0654 0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0237 4.3759 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 3.7488 1.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7040 5.3959 -0.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2445 6.4306 0.6429 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4842 7.5718 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 6.8071 1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 7.9663 1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 5.8248 2.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 5.0834 -1.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7804 4.7771 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2207 4.5592 -2.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7664 6.9526 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4214 1.6893 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0982 2.1361 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4462 2.0807 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6864 3.6513 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6416 3.2334 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4220 1.6915 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2023 0.6004 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2540 1.0201 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 -1.7550 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4128 -2.7153 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0372 -0.7785 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8582 -2.4872 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1543 -1.3396 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8711 -3.0743 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2061 -2.4081 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6124 -1.3250 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2966 -3.1763 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2505 -4.6696 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9303 -6.2260 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2858 -5.0942 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 -1.9371 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 -2.8430 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 -4.7355 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 -5.0075 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5100 -4.9213 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 -4.5416 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 -6.6713 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 -6.9880 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 -0.9041 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 -4.4211 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 -5.0351 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6295 -4.1120 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 -6.5206 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -5.5529 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1762 -6.1895 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 -7.1408 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 -2.8127 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -1.7150 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 -3.5582 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 -2.8625 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 -4.7946 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 -1.6089 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -0.1212 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5430 2.0584 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9059 1.0768 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 -0.6504 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2131 -0.8244 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8153 1.8607 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1078 -0.0875 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3108 -1.6629 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3642 -1.7609 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2275 -0.2078 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6436 -2.2244 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4189 -2.8631 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1558 -1.7464 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6747 -0.8102 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4547 0.7803 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6169 0.6573 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8490 0.6385 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9198 -0.7634 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8669 -2.1055 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7499 -0.5903 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9198 -2.0986 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0995 -2.2413 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1675 -0.6082 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1646 0.4501 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5948 0.0934 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 0.8717 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 0.9719 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 4.0638 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 5.0615 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6532 5.0114 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 7.0651 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 6.6461 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 2.7518 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 5.9807 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 6.0350 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 7.6051 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4673 6.0228 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7509 3.8970 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
7 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
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22 23 1 0
23 24 2 3
23 25 1 0
18 26 1 0
26 27 2 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
29 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
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40 41 2 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
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50 51 2 3
51 52 1 0
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56 57 1 0
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18100 1 6
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19102 1 0
20103 1 0
20104 1 0
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29112 1 6
30113 1 0
30114 1 0
31115 1 0
31116 1 0
32117 1 0
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35119 1 0
36120 1 1
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38123 1 0
38124 1 0
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60147 1 0
60148 1 0
61149 1 0
61150 1 0
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62152 1 0
63153 1 0
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76165 1 0
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78167 1 1
79168 1 0
82169 1 0
85170 1 0
M END
PDB for HMDB0303493 (Syringomycin)HEADER PROTEIN 24-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-SEP-21 0 HETATM 1 H UNK 0 -1.334 -2.310 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -0.000 -1.540 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 5 N UNK 0 -0.000 -0.000 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 -0.000 1.540 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 9 H UNK 0 2.667 3.080 0.000 0.00 0.00 H+0 HETATM 10 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.000 4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.667 6.160 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.334 6.930 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.000 6.160 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 2.667 1.540 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 5.335 -0.000 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 5.335 3.080 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.668 5.390 0.000 0.00 0.00 C+0 HETATM 25 N UNK 0 8.002 6.160 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 8.002 7.700 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 6.668 8.470 0.000 0.00 0.00 N+0 HETATM 28 N UNK 0 9.336 8.470 0.000 0.00 0.00 N+0 HETATM 29 N UNK 0 6.668 2.310 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 8.002 -0.000 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 10.669 3.080 0.000 0.00 0.00 H+0 HETATM 34 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 10.669 6.160 0.000 0.00 0.00 N+0 HETATM 37 N UNK 0 10.669 1.540 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 12.003 3.850 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 41 H UNK 0 13.337 -0.000 0.000 0.00 0.00 H+0 HETATM 42 C UNK 0 13.337 3.080 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 14.670 3.850 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 16.004 3.080 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 14.670 2.310 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 16.004 1.540 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 17.338 2.310 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 16.004 -0.000 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 16.004 -1.540 0.000 0.00 0.00 H+0 HETATM 50 C UNK 0 17.338 -0.770 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 18.672 0.000 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 14.670 -0.770 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.004 -3.080 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 56 H UNK 0 12.003 -3.850 0.000 0.00 0.00 H+0 HETATM 57 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 62 H UNK 0 6.668 -3.850 0.000 0.00 0.00 H+0 HETATM 63 N UNK 0 6.668 -2.310 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 67 H UNK 0 4.001 -0.770 0.000 0.00 0.00 H+0 HETATM 68 N UNK 0 2.667 -3.080 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 4.001 -3.850 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 3.525 -5.315 0.000 0.00 0.00 H+0 HETATM 73 O UNK 0 4.627 -5.257 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 2.667 -6.160 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 1.334 -3.850 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 78 H UNK 0 8.002 -6.160 0.000 0.00 0.00 H+0 HETATM 79 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 81 Cl UNK 0 9.336 -6.930 0.000 0.00 0.00 Cl+0 HETATM 82 N UNK 0 13.337 -4.620 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 14.670 -6.930 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 17.338 -5.390 0.000 0.00 0.00 C+0 HETATM 87 H UNK 0 16.004 -6.160 0.000 0.00 0.00 H+0 HETATM 88 O UNK 0 17.338 -6.930 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 18.672 -4.620 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 20.005 -5.390 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 21.339 -4.620 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 22.673 -5.390 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 24.006 -4.620 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 25.340 -5.390 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 26.674 -4.620 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 28.007 -5.390 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 29.341 -4.620 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 69 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 17 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 16 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 11 CONECT 17 8 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 29 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 20 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 37 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 CONECT 37 32 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 45 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 CONECT 45 40 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 52 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 CONECT 52 48 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 82 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 63 77 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 71 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 4 70 CONECT 70 69 CONECT 71 66 72 73 74 CONECT 72 71 CONECT 73 71 CONECT 74 71 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 61 78 79 80 CONECT 78 77 CONECT 79 77 CONECT 80 77 81 CONECT 81 80 CONECT 82 55 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 88 89 CONECT 87 86 CONECT 88 86 CONECT 89 86 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 MASTER 0 0 0 0 0 0 0 0 97 0 196 0 END 3D PDB for HMDB0303493 (Syringomycin)COMPND HMDB0303493 HETATM 1 C1 UNL 1 -5.757 6.830 -1.416 1.00 0.00 C HETATM 2 C2 UNL 1 -5.758 5.626 -0.595 1.00 0.00 C HETATM 3 C3 UNL 1 -4.894 4.599 -0.615 1.00 0.00 C HETATM 4 N1 UNL 1 -5.013 3.464 0.248 1.00 0.00 N HETATM 5 C4 UNL 1 -5.427 2.259 0.014 1.00 0.00 C HETATM 6 O1 UNL 1 -5.421 1.368 1.075 1.00 0.00 O HETATM 7 C5 UNL 1 -5.907 1.788 -1.323 1.00 0.00 C HETATM 8 C6 UNL 1 -7.171 2.605 -1.738 1.00 0.00 C HETATM 9 C7 UNL 1 -8.279 2.382 -0.813 1.00 0.00 C HETATM 10 C8 UNL 1 -8.445 2.978 0.413 1.00 0.00 C HETATM 11 C9 UNL 1 -9.558 2.744 1.225 1.00 0.00 C HETATM 12 C10 UNL 1 -10.546 1.889 0.810 1.00 0.00 C HETATM 13 C11 UNL 1 -10.415 1.279 -0.404 1.00 0.00 C HETATM 14 C12 UNL 1 -9.330 1.517 -1.175 1.00 0.00 C HETATM 15 N2 UNL 1 -6.289 0.483 -1.430 1.00 0.00 N HETATM 16 C13 UNL 1 -6.617 -0.644 -1.515 1.00 0.00 C HETATM 17 O2 UNL 1 -7.214 -1.181 -2.749 1.00 0.00 O HETATM 18 C14 UNL 1 -6.544 -1.734 -0.543 1.00 0.00 C HETATM 19 C15 UNL 1 -7.918 -1.815 0.164 1.00 0.00 C HETATM 20 C16 UNL 1 -9.048 -2.079 -0.754 1.00 0.00 C HETATM 21 C17 UNL 1 -10.376 -2.203 -0.013 1.00 0.00 C HETATM 22 N3 UNL 1 -10.308 -3.333 0.910 1.00 0.00 N HETATM 23 C18 UNL 1 -10.249 -4.651 0.406 1.00 0.00 C HETATM 24 N4 UNL 1 -11.335 -5.181 -0.096 1.00 0.00 N HETATM 25 N5 UNL 1 -9.038 -5.395 0.432 1.00 0.00 N HETATM 26 N6 UNL 1 -5.606 -1.691 0.490 1.00 0.00 N HETATM 27 C19 UNL 1 -4.478 -2.152 0.627 1.00 0.00 C HETATM 28 O3 UNL 1 -3.738 -1.938 1.839 1.00 0.00 O HETATM 29 C20 UNL 1 -3.664 -2.966 -0.327 1.00 0.00 C HETATM 30 C21 UNL 1 -3.790 -4.457 -0.086 1.00 0.00 C HETATM 31 C22 UNL 1 -5.171 -5.011 -0.239 1.00 0.00 C HETATM 32 N7 UNL 1 -5.119 -6.435 0.007 1.00 0.00 N HETATM 33 N8 UNL 1 -2.373 -2.493 -0.482 1.00 0.00 N HETATM 34 C23 UNL 1 -1.183 -2.577 -0.425 1.00 0.00 C HETATM 35 O4 UNL 1 -0.317 -1.512 -0.815 1.00 0.00 O HETATM 36 C24 UNL 1 -0.424 -3.771 0.045 1.00 0.00 C HETATM 37 C25 UNL 1 -0.025 -4.643 -1.157 1.00 0.00 C HETATM 38 C26 UNL 1 0.749 -5.840 -0.623 1.00 0.00 C HETATM 39 N9 UNL 1 -0.008 -6.628 0.303 1.00 0.00 N HETATM 40 N10 UNL 1 0.565 -3.589 0.968 1.00 0.00 N HETATM 41 C27 UNL 1 1.566 -3.326 1.526 1.00 0.00 C HETATM 42 O5 UNL 1 1.707 -3.567 2.916 1.00 0.00 O HETATM 43 C28 UNL 1 2.792 -2.735 0.929 1.00 0.00 C HETATM 44 C29 UNL 1 4.042 -3.514 1.321 1.00 0.00 C HETATM 45 O6 UNL 1 4.143 -4.754 0.765 1.00 0.00 O HETATM 46 N11 UNL 1 2.744 -2.542 -0.469 1.00 0.00 N HETATM 47 C30 UNL 1 2.860 -1.477 -1.132 1.00 0.00 C HETATM 48 O7 UNL 1 2.782 -1.517 -2.514 1.00 0.00 O HETATM 49 C31 UNL 1 3.079 -0.173 -0.485 1.00 0.00 C HETATM 50 N12 UNL 1 4.356 0.162 -0.184 1.00 0.00 N HETATM 51 C32 UNL 1 5.365 0.802 -0.153 1.00 0.00 C HETATM 52 O8 UNL 1 5.488 2.042 -0.791 1.00 0.00 O HETATM 53 C33 UNL 1 6.550 0.247 0.609 1.00 0.00 C HETATM 54 C34 UNL 1 7.635 -0.064 -0.365 1.00 0.00 C HETATM 55 O9 UNL 1 8.109 1.001 -1.072 1.00 0.00 O HETATM 56 C35 UNL 1 8.722 -0.782 0.397 1.00 0.00 C HETATM 57 C36 UNL 1 9.841 -1.134 -0.545 1.00 0.00 C HETATM 58 C37 UNL 1 10.876 -1.916 0.202 1.00 0.00 C HETATM 59 C38 UNL 1 11.453 -1.125 1.323 1.00 0.00 C HETATM 60 C39 UNL 1 12.158 0.113 0.826 1.00 0.00 C HETATM 61 C40 UNL 1 13.314 -0.274 -0.093 1.00 0.00 C HETATM 62 C41 UNL 1 14.299 -1.160 0.631 1.00 0.00 C HETATM 63 C42 UNL 1 15.414 -1.537 -0.310 1.00 0.00 C HETATM 64 C43 UNL 1 16.125 -0.308 -0.790 1.00 0.00 C HETATM 65 C44 UNL 1 2.423 0.985 -1.296 1.00 0.00 C HETATM 66 O10 UNL 1 2.780 2.133 -0.597 1.00 0.00 O HETATM 67 C45 UNL 1 2.202 2.894 0.349 1.00 0.00 C HETATM 68 O11 UNL 1 2.200 2.771 1.590 1.00 0.00 O HETATM 69 C46 UNL 1 1.416 4.129 -0.158 1.00 0.00 C HETATM 70 C47 UNL 1 2.302 5.320 0.129 1.00 0.00 C HETATM 71 O12 UNL 1 2.450 5.417 1.527 1.00 0.00 O HETATM 72 C48 UNL 1 1.903 6.612 -0.453 1.00 0.00 C HETATM 73 CL1 UNL 1 3.181 7.806 0.052 1.00 0.00 CL HETATM 74 N13 UNL 1 0.152 4.065 0.353 1.00 0.00 N HETATM 75 C49 UNL 1 -1.024 4.376 0.453 1.00 0.00 C HETATM 76 O13 UNL 1 -1.901 3.749 1.406 1.00 0.00 O HETATM 77 C50 UNL 1 -1.704 5.396 -0.346 1.00 0.00 C HETATM 78 C51 UNL 1 -2.244 6.431 0.643 1.00 0.00 C HETATM 79 O14 UNL 1 -2.484 7.572 -0.123 1.00 0.00 O HETATM 80 C52 UNL 1 -1.272 6.807 1.681 1.00 0.00 C HETATM 81 O15 UNL 1 -0.786 7.966 1.776 1.00 0.00 O HETATM 82 O16 UNL 1 -0.873 5.825 2.605 1.00 0.00 O HETATM 83 N14 UNL 1 -2.581 5.083 -1.364 1.00 0.00 N HETATM 84 C53 UNL 1 -3.780 4.777 -1.575 1.00 0.00 C HETATM 85 O17 UNL 1 -4.221 4.559 -2.934 1.00 0.00 O HETATM 86 H1 UNL 1 -6.766 6.953 -1.860 1.00 0.00 H HETATM 87 H2 UNL 1 -5.486 7.697 -0.763 1.00 0.00 H HETATM 88 H3 UNL 1 -4.980 6.714 -2.224 1.00 0.00 H HETATM 89 H4 UNL 1 -6.575 5.583 0.142 1.00 0.00 H HETATM 90 H5 UNL 1 -5.421 1.689 2.033 1.00 0.00 H HETATM 91 H6 UNL 1 -5.098 2.136 -2.027 1.00 0.00 H HETATM 92 H7 UNL 1 -7.446 2.081 -2.713 1.00 0.00 H HETATM 93 H8 UNL 1 -6.953 3.611 -2.037 1.00 0.00 H HETATM 94 H9 UNL 1 -7.686 3.651 0.776 1.00 0.00 H HETATM 95 H10 UNL 1 -9.642 3.233 2.183 1.00 0.00 H HETATM 96 H11 UNL 1 -11.422 1.692 1.424 1.00 0.00 H HETATM 97 H12 UNL 1 -11.202 0.600 -0.738 1.00 0.00 H HETATM 98 H13 UNL 1 -9.254 1.020 -2.131 1.00 0.00 H HETATM 99 H14 UNL 1 -6.609 -1.755 -3.332 1.00 0.00 H HETATM 100 H15 UNL 1 -6.413 -2.715 -1.111 1.00 0.00 H HETATM 101 H16 UNL 1 -8.037 -0.778 0.588 1.00 0.00 H HETATM 102 H17 UNL 1 -7.858 -2.487 1.029 1.00 0.00 H HETATM 103 H18 UNL 1 -9.154 -1.340 -1.549 1.00 0.00 H HETATM 104 H19 UNL 1 -8.871 -3.074 -1.248 1.00 0.00 H HETATM 105 H20 UNL 1 -11.206 -2.408 -0.715 1.00 0.00 H HETATM 106 H21 UNL 1 -10.612 -1.325 0.609 1.00 0.00 H HETATM 107 H22 UNL 1 -10.297 -3.176 1.938 1.00 0.00 H HETATM 108 H23 UNL 1 -12.250 -4.670 -0.141 1.00 0.00 H HETATM 109 H24 UNL 1 -8.930 -6.226 -0.176 1.00 0.00 H HETATM 110 H25 UNL 1 -8.286 -5.094 1.060 1.00 0.00 H HETATM 111 H26 UNL 1 -4.187 -1.937 2.742 1.00 0.00 H HETATM 112 H27 UNL 1 -4.173 -2.843 -1.350 1.00 0.00 H HETATM 113 H28 UNL 1 -3.471 -4.736 0.941 1.00 0.00 H HETATM 114 H29 UNL 1 -3.133 -5.007 -0.786 1.00 0.00 H HETATM 115 H30 UNL 1 -5.510 -4.921 -1.311 1.00 0.00 H HETATM 116 H31 UNL 1 -5.857 -4.542 0.479 1.00 0.00 H HETATM 117 H32 UNL 1 -4.346 -6.671 0.663 1.00 0.00 H HETATM 118 H33 UNL 1 -5.038 -6.988 -0.895 1.00 0.00 H HETATM 119 H34 UNL 1 -0.084 -0.904 -0.022 1.00 0.00 H HETATM 120 H35 UNL 1 -1.224 -4.421 0.540 1.00 0.00 H HETATM 121 H36 UNL 1 -0.909 -5.035 -1.689 1.00 0.00 H HETATM 122 H37 UNL 1 0.629 -4.112 -1.849 1.00 0.00 H HETATM 123 H38 UNL 1 0.965 -6.521 -1.499 1.00 0.00 H HETATM 124 H39 UNL 1 1.749 -5.553 -0.249 1.00 0.00 H HETATM 125 H40 UNL 1 -0.176 -6.190 1.215 1.00 0.00 H HETATM 126 H41 UNL 1 -0.778 -7.141 -0.139 1.00 0.00 H HETATM 127 H42 UNL 1 1.377 -2.813 3.499 1.00 0.00 H HETATM 128 H43 UNL 1 2.995 -1.715 1.403 1.00 0.00 H HETATM 129 H44 UNL 1 4.037 -3.558 2.446 1.00 0.00 H HETATM 130 H45 UNL 1 4.893 -2.863 1.022 1.00 0.00 H HETATM 131 H46 UNL 1 4.050 -4.795 -0.194 1.00 0.00 H HETATM 132 H47 UNL 1 3.601 -1.609 -3.119 1.00 0.00 H HETATM 133 H48 UNL 1 2.449 -0.121 0.475 1.00 0.00 H HETATM 134 H49 UNL 1 5.543 2.058 -1.799 1.00 0.00 H HETATM 135 H50 UNL 1 6.906 1.077 1.264 1.00 0.00 H HETATM 136 H51 UNL 1 6.279 -0.650 1.168 1.00 0.00 H HETATM 137 H52 UNL 1 7.213 -0.824 -1.079 1.00 0.00 H HETATM 138 H53 UNL 1 7.815 1.861 -0.681 1.00 0.00 H HETATM 139 H54 UNL 1 9.108 -0.088 1.181 1.00 0.00 H HETATM 140 H55 UNL 1 8.311 -1.663 0.922 1.00 0.00 H HETATM 141 H56 UNL 1 9.364 -1.761 -1.344 1.00 0.00 H HETATM 142 H57 UNL 1 10.228 -0.208 -0.994 1.00 0.00 H HETATM 143 H58 UNL 1 11.644 -2.224 -0.544 1.00 0.00 H HETATM 144 H59 UNL 1 10.419 -2.863 0.603 1.00 0.00 H HETATM 145 H60 UNL 1 12.156 -1.746 1.948 1.00 0.00 H HETATM 146 H61 UNL 1 10.675 -0.810 2.067 1.00 0.00 H HETATM 147 H62 UNL 1 11.455 0.780 0.310 1.00 0.00 H HETATM 148 H63 UNL 1 12.617 0.657 1.689 1.00 0.00 H HETATM 149 H64 UNL 1 13.849 0.639 -0.430 1.00 0.00 H HETATM 150 H65 UNL 1 12.920 -0.763 -0.989 1.00 0.00 H HETATM 151 H66 UNL 1 13.867 -2.106 0.994 1.00 0.00 H HETATM 152 H67 UNL 1 14.750 -0.590 1.495 1.00 0.00 H HETATM 153 H68 UNL 1 14.920 -2.099 -1.149 1.00 0.00 H HETATM 154 H69 UNL 1 16.100 -2.241 0.216 1.00 0.00 H HETATM 155 H70 UNL 1 17.168 -0.608 -1.069 1.00 0.00 H HETATM 156 H71 UNL 1 16.165 0.450 0.000 1.00 0.00 H HETATM 157 H72 UNL 1 15.595 0.093 -1.688 1.00 0.00 H HETATM 158 H73 UNL 1 1.324 0.872 -1.300 1.00 0.00 H HETATM 159 H74 UNL 1 2.800 0.972 -2.347 1.00 0.00 H HETATM 160 H75 UNL 1 1.424 4.064 -1.303 1.00 0.00 H HETATM 161 H76 UNL 1 3.340 5.062 -0.272 1.00 0.00 H HETATM 162 H77 UNL 1 1.653 5.011 1.927 1.00 0.00 H HETATM 163 H78 UNL 1 0.979 7.065 -0.098 1.00 0.00 H HETATM 164 H79 UNL 1 1.957 6.646 -1.567 1.00 0.00 H HETATM 165 H80 UNL 1 -1.973 2.752 1.277 1.00 0.00 H HETATM 166 H81 UNL 1 -0.851 5.981 -0.851 1.00 0.00 H HETATM 167 H82 UNL 1 -3.179 6.035 1.124 1.00 0.00 H HETATM 168 H83 UNL 1 -1.845 7.605 -0.874 1.00 0.00 H HETATM 169 H84 UNL 1 -0.467 6.023 3.497 1.00 0.00 H HETATM 170 H85 UNL 1 -3.751 3.897 -3.502 1.00 0.00 H CONECT 1 2 86 87 88 CONECT 2 3 3 89 CONECT 3 4 84 CONECT 4 5 5 CONECT 5 6 7 CONECT 6 90 CONECT 7 8 15 91 CONECT 8 9 92 93 CONECT 9 10 10 14 CONECT 10 11 94 CONECT 11 12 12 95 CONECT 12 13 96 CONECT 13 14 14 97 CONECT 14 98 CONECT 15 16 16 CONECT 16 17 18 CONECT 17 99 CONECT 18 19 26 100 CONECT 19 20 101 102 CONECT 20 21 103 104 CONECT 21 22 105 106 CONECT 22 23 107 CONECT 23 24 24 25 CONECT 24 108 CONECT 25 109 110 CONECT 26 27 27 CONECT 27 28 29 CONECT 28 111 CONECT 29 30 33 112 CONECT 30 31 113 114 CONECT 31 32 115 116 CONECT 32 117 118 CONECT 33 34 34 CONECT 34 35 36 CONECT 35 119 CONECT 36 37 40 120 CONECT 37 38 121 122 CONECT 38 39 123 124 CONECT 39 125 126 CONECT 40 41 41 CONECT 41 42 43 CONECT 42 127 CONECT 43 44 46 128 CONECT 44 45 129 130 CONECT 45 131 CONECT 46 47 47 CONECT 47 48 49 CONECT 48 132 CONECT 49 50 65 133 CONECT 50 51 51 CONECT 51 52 53 CONECT 52 134 CONECT 53 54 135 136 CONECT 54 55 56 137 CONECT 55 138 CONECT 56 57 139 140 CONECT 57 58 141 142 CONECT 58 59 143 144 CONECT 59 60 145 146 CONECT 60 61 147 148 CONECT 61 62 149 150 CONECT 62 63 151 152 CONECT 63 64 153 154 CONECT 64 155 156 157 CONECT 65 66 158 159 CONECT 66 67 CONECT 67 68 68 69 CONECT 69 70 74 160 CONECT 70 71 72 161 CONECT 71 162 CONECT 72 73 163 164 CONECT 74 75 75 CONECT 75 76 77 CONECT 76 165 CONECT 77 78 83 166 CONECT 78 79 80 167 CONECT 79 168 CONECT 80 81 81 82 CONECT 82 169 CONECT 83 84 84 CONECT 84 85 CONECT 85 170 END SMILES for HMDB0303493 (Syringomycin)[H]C(C)=C1N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(CCCNC(N)=N)N=C(O)[C@]([H])(CCN)N=C(O)[C@@]([H])(CCN)N=C(O)[C@@]([H])(CO)N=C(O)[C@]([H])(COC(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C1O)[C@]([H])(O)C(O)=O)[C@]([H])(O)CCl)N=C(O)C[C@@]([H])(O)CCCCCCCCC INCHI for HMDB0303493 (Syringomycin)InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/t30-,32-,33-,34+,35-,36+,37-,38+,40-,41-,42-/m0/s1 3D Structure for HMDB0303493 (Syringomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H85ClN14O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1225.79 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1224.590565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(3S,6S,12S,15S,18S,21R,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-{[(3S)-1,3-dihydroxydodecylidene]amino}-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (S)-[(3S,6S,12S,15S,18S,21R,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-{[(3S)-1,3-dihydroxydodecylidene]amino}-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(C)=C1N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(CCCNC(N)=N)N=C(O)[C@]([H])(CCN)N=C(O)[C@@]([H])(CCN)N=C(O)[C@@]([H])(CO)N=C(O)[C@]([H])(COC(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C1O)[C@]([H])(O)C(O)=O)[C@]([H])(O)CCl)N=C(O)C[C@@]([H])(O)CCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/t30-,32-,33-,34+,35-,36+,37-,38+,40-,41-,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZQVJBRJGDVZANE-XEZDWUKASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
