Showing metabocard for monoglucosyl-enterobactin (MMDBc0056090)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-06-17 20:16:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-12 20:09:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0056090 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | monoglucosyl-enterobactin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | monoglucosyl-enterobactin belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. Based on a literature review very few articles have been published on monoglucosyl-enterobactin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f53a0c26708>
Mrv1652306172222162D
67 71 0 0 1 0 999 V2000
6.4302 9.4875 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
5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.8375 0.0000 O 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
-0.0000 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 3 1 0 0 0 0
15 4 1 0 0 0 0
16 7 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
20 5 2 0 0 0 0
21 6 2 0 0 0 0
22 8 2 0 0 0 0
23 9 1 1 0 0 0
24 14 2 0 0 0 0
24 20 1 0 0 0 0
25 15 2 0 0 0 0
25 21 1 0 0 0 0
26 16 2 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 13 1 1 0 0 0
30 29 1 0 0 0 0
31 14 1 0 0 0 0
32 15 1 0 0 0 0
33 16 1 0 0 0 0
34 18 1 0 0 0 0
35 17 1 0 0 0 0
36 19 1 0 0 0 0
17 37 1 6 0 0 0
37 31 2 0 0 0 0
18 38 1 6 0 0 0
38 32 2 0 0 0 0
19 39 1 6 0 0 0
39 33 2 0 0 0 0
40 9 1 0 0 0 0
41 20 1 0 0 0 0
42 21 1 0 0 0 0
43 22 1 0 0 0 0
44 24 1 0 0 0 0
45 25 1 0 0 0 0
46 26 1 0 0 0 0
27 47 1 6 0 0 0
28 48 1 6 0 0 0
29 49 1 6 0 0 0
31 50 1 4 0 0 0
32 51 1 4 0 0 0
33 52 1 4 0 0 0
53 34 2 0 0 0 0
54 35 2 0 0 0 0
55 36 2 0 0 0 0
56 10 1 0 0 0 0
56 34 1 0 0 0 0
57 11 1 0 0 0 0
57 36 1 0 0 0 0
58 12 1 0 0 0 0
58 35 1 0 0 0 0
59 23 1 0 0 0 0
59 30 1 0 0 0 0
17 60 1 6 0 0 0
18 61 1 6 0 0 0
19 62 1 6 0 0 0
23 63 1 6 0 0 0
27 64 1 1 0 0 0
28 65 1 6 0 0 0
29 66 1 1 0 0 0
30 67 1 6 0 0 0
M END
3D SDF for #<Metabolite:0x00007f53a0c26708>
Mrv1652306172222162D
67 71 0 0 1 0 999 V2000
6.4302 9.4875 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
5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.8375 0.0000 O 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
-0.0000 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 3 1 0 0 0 0
15 4 1 0 0 0 0
16 7 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
20 5 2 0 0 0 0
21 6 2 0 0 0 0
22 8 2 0 0 0 0
23 9 1 1 0 0 0
24 14 2 0 0 0 0
24 20 1 0 0 0 0
25 15 2 0 0 0 0
25 21 1 0 0 0 0
26 16 2 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 13 1 1 0 0 0
30 29 1 0 0 0 0
31 14 1 0 0 0 0
32 15 1 0 0 0 0
33 16 1 0 0 0 0
34 18 1 0 0 0 0
35 17 1 0 0 0 0
36 19 1 0 0 0 0
17 37 1 6 0 0 0
37 31 2 0 0 0 0
18 38 1 6 0 0 0
38 32 2 0 0 0 0
19 39 1 6 0 0 0
39 33 2 0 0 0 0
40 9 1 0 0 0 0
41 20 1 0 0 0 0
42 21 1 0 0 0 0
43 22 1 0 0 0 0
44 24 1 0 0 0 0
45 25 1 0 0 0 0
46 26 1 0 0 0 0
27 47 1 6 0 0 0
28 48 1 6 0 0 0
29 49 1 6 0 0 0
31 50 1 4 0 0 0
32 51 1 4 0 0 0
33 52 1 4 0 0 0
53 34 2 0 0 0 0
54 35 2 0 0 0 0
55 36 2 0 0 0 0
56 10 1 0 0 0 0
56 34 1 0 0 0 0
57 11 1 0 0 0 0
57 36 1 0 0 0 0
58 12 1 0 0 0 0
58 35 1 0 0 0 0
59 23 1 0 0 0 0
59 30 1 0 0 0 0
17 60 1 6 0 0 0
18 61 1 6 0 0 0
19 62 1 6 0 0 0
23 63 1 6 0 0 0
27 64 1 1 0 0 0
28 65 1 6 0 0 0
29 66 1 1 0 0 0
30 67 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0056090
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC=C3)N=C(O)C3=C(O)C(O)=CC=C3)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1
> <INCHI_KEY>
OZCSADRHPOQOPI-AEZKMRPASA-N
> <FORMULA>
C36H37N3O20
> <MOLECULAR_WEIGHT>
831.693
> <EXACT_MASS>
831.197040603
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
96
> <JCHEM_AVERAGE_POLARIZABILITY>
78.24960751538295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3S,7S,11S)-7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid
> <JCHEM_LOGP>
1.9657121999999998
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
6.930166485680769
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.383386899660622
> <JCHEM_PKA_STRONGEST_BASIC>
-6.323220138779846
> <JCHEM_POLAR_SURFACE_AREA>
388.20000000000005
> <JCHEM_REFRACTIVITY>
192.55810000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7S,11S)-7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f53a0c26708>HEADER PROTEIN 17-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-JUN-22 0 HETATM 1 C UNK 0 12.003 17.710 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.669 16.940 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.667 7.700 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.337 16.940 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.001 5.390 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.000 16.940 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.334 19.250 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.668 17.710 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.002 13.860 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.001 11.550 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 16.170 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.334 17.710 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.669 15.400 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.334 17.710 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.668 14.630 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 12.320 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.001 14.630 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.337 15.400 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.335 6.160 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.000 20.020 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.335 16.940 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 12.003 14.630 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.335 7.700 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.334 19.250 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.335 15.400 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.001 14.630 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.667 15.400 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.667 16.940 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.336 14.630 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.001 10.010 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.667 16.940 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.668 11.550 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.668 16.170 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.667 13.860 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 8.002 15.400 0.000 0.00 0.00 N+0 HETATM 38 N UNK 0 5.335 10.780 0.000 0.00 0.00 N+0 HETATM 39 N UNK 0 2.667 15.400 0.000 0.00 0.00 N+0 HETATM 40 O UNK 0 -8.002 16.940 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 14.670 14.630 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 6.668 5.390 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -0.000 21.560 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 12.003 13.090 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 6.668 8.470 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 2.667 20.020 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -6.668 14.630 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -4.001 13.090 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -1.334 14.630 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 9.336 13.090 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 2.667 10.780 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 4.001 17.710 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 6.668 10.010 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 8.002 16.940 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 1.334 14.630 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 8.002 12.320 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 2.667 12.320 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 5.335 16.940 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -4.001 17.710 0.000 0.00 0.00 O+0 HETATM 60 H UNK 0 5.335 13.860 0.000 0.00 0.00 H+0 HETATM 61 H UNK 0 4.001 13.090 0.000 0.00 0.00 H+0 HETATM 62 H UNK 0 5.335 15.400 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.668 16.170 0.000 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.335 13.860 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.001 16.170 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.667 13.860 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.334 16.170 0.000 0.00 0.00 H+0 CONECT 1 3 5 CONECT 2 4 6 CONECT 3 1 14 CONECT 4 2 15 CONECT 5 1 20 CONECT 6 2 21 CONECT 7 13 16 CONECT 8 13 22 CONECT 9 23 40 CONECT 10 17 56 CONECT 11 18 57 CONECT 12 19 58 CONECT 13 7 8 30 CONECT 14 3 24 31 CONECT 15 4 25 32 CONECT 16 7 26 33 CONECT 17 10 35 37 60 CONECT 18 11 34 38 61 CONECT 19 12 36 39 62 CONECT 20 5 24 41 CONECT 21 6 25 42 CONECT 22 8 26 43 CONECT 23 9 27 59 63 CONECT 24 14 20 44 CONECT 25 15 21 45 CONECT 26 16 22 46 CONECT 27 23 28 47 64 CONECT 28 27 29 48 65 CONECT 29 28 30 49 66 CONECT 30 13 29 59 67 CONECT 31 14 37 50 CONECT 32 15 38 51 CONECT 33 16 39 52 CONECT 34 18 53 56 CONECT 35 17 54 58 CONECT 36 19 55 57 CONECT 37 17 31 CONECT 38 18 32 CONECT 39 19 33 CONECT 40 9 CONECT 41 20 CONECT 42 21 CONECT 43 22 CONECT 44 24 CONECT 45 25 CONECT 46 26 CONECT 47 27 CONECT 48 28 CONECT 49 29 CONECT 50 31 CONECT 51 32 CONECT 52 33 CONECT 53 34 CONECT 54 35 CONECT 55 36 CONECT 56 10 34 CONECT 57 11 36 CONECT 58 12 35 CONECT 59 23 30 CONECT 60 17 CONECT 61 18 CONECT 62 19 CONECT 63 23 CONECT 64 27 CONECT 65 28 CONECT 66 29 CONECT 67 30 MASTER 0 0 0 0 0 0 0 0 67 0 142 0 END SMILES for #<Metabolite:0x00007f53a0c26708>[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC=C3)N=C(O)C3=C(O)C(O)=CC=C3)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI for #<Metabolite:0x00007f53a0c26708>InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 3D Structure for #<Metabolite:0x00007f53a0c26708> | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C36H37N3O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 831.693 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 831.197040603 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(3S,7S,11S)-7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(3S,7S,11S)-7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC=C3)N=C(O)C3=C(O)C(O)=CC=C3)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OZCSADRHPOQOPI-AEZKMRPASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic glycodepsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 101763505 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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