Showing metabocard for [Ile2,4]lichenysin G15 (MMDBc0007112)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 00:24:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 06:26:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0007112 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [Ile2,4]lichenysin G15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [Ile2,4]lichenysin G15 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. Based on a literature review very few articles have been published on [Ile2,4]lichenysin G15. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fb7e999aef0>
Mrv1652305152102242D
85 85 0 0 1 0 999 V2000
3.1141 4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8751 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 -2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1808 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 -2.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 5.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4730 3.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6413 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7139 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 3.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2229 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 3.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 3.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0571 3.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3093 -1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 4.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 2.9907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4593 1.9343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3662 -0.9771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6784 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 2.2927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4343 -0.2791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1685 2.8712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5025 0.4189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9771 4.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3774 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 2.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8070 1.4291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2548 -0.1596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6845 1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8502 -0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9183 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 4.7518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 1.7715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 0.2260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5162 2.3661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2661 0.1065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 2.4856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0434 1.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -0.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 4.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 2.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0297 -0.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4887 -1.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 1.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4207 -0.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5843 3.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 0.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 3.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6819 0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 -1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 -0.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 3.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1115 2.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -1.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 0.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 2.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 -0.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8207 3.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3911 1.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 1.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5706 1.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 0.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 1 1 0 0 0 0
14 2 1 0 0 0 0
15 3 1 0 0 0 0
17 16 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
26 25 1 0 0 0 0
31 4 1 0 0 0 0
31 5 1 0 0 0 0
31 23 1 0 0 0 0
32 6 1 0 0 0 0
32 7 1 0 0 0 0
32 27 1 0 0 0 0
33 8 1 0 0 0 0
33 9 1 0 0 0 0
33 28 1 0 0 0 0
34 10 1 6 0 0 0
34 13 1 0 0 0 0
35 11 1 1 0 0 0
35 14 1 0 0 0 0
36 12 1 6 0 0 0
36 15 1 0 0 0 0
37 24 1 0 0 0 0
37 29 1 0 0 0 0
38 25 1 1 0 0 0
39 27 1 6 0 0 0
40 28 1 6 0 0 0
41 30 1 6 0 0 0
42 26 1 0 0 0 0
43 29 1 0 0 0 0
44 30 1 0 0 0 0
45 34 1 6 0 0 0
46 35 1 1 0 0 0
47 36 1 6 0 0 0
48 38 1 0 0 0 0
49 41 1 0 0 0 0
50 40 1 0 0 0 0
51 39 1 0 0 0 0
52 45 1 0 0 0 0
53 46 1 0 0 0 0
54 47 1 0 0 0 0
55 42 2 0 0 0 0
56 38 1 0 0 0 0
56 43 2 0 0 0 0
57 39 1 0 0 0 0
57 49 2 0 0 0 0
58 40 1 0 0 0 0
58 52 2 0 0 0 0
59 41 1 0 0 0 0
59 53 2 0 0 0 0
60 45 1 0 0 0 0
60 48 2 0 0 0 0
61 46 1 0 0 0 0
61 50 2 0 0 0 0
62 47 1 0 0 0 0
62 51 2 0 0 0 0
63 42 1 0 0 0 0
43 64 1 4 0 0 0
65 44 2 0 0 0 0
66 44 1 0 0 0 0
48 67 1 4 0 0 0
49 68 1 4 0 0 0
50 69 1 4 0 0 0
51 70 1 4 0 0 0
52 71 1 4 0 0 0
53 72 1 4 0 0 0
73 54 2 0 0 0 0
74 37 1 0 0 0 0
74 54 1 0 0 0 0
34 75 1 1 0 0 0
35 76 1 6 0 0 0
36 77 1 1 0 0 0
78 37 1 0 0 0 0
38 79 1 6 0 0 0
39 80 1 1 0 0 0
40 81 1 1 0 0 0
41 82 1 6 0 0 0
45 83 1 6 0 0 0
46 84 1 6 0 0 0
47 85 1 6 0 0 0
M END
3D SDF for #<Metabolite:0x00007fb7e999aef0>
Mrv1652305152102242D
85 85 0 0 1 0 999 V2000
3.1141 4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8751 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 -2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1808 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 -2.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 5.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4730 3.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6413 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7139 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 3.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2229 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 3.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 3.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0571 3.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3093 -1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 4.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 2.9907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4593 1.9343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3662 -0.9771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6784 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 2.2927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4343 -0.2791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1685 2.8712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5025 0.4189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9771 4.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3774 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 2.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8070 1.4291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2548 -0.1596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6845 1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8502 -0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9183 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 4.7518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 1.7715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 0.2260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5162 2.3661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2661 0.1065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 2.4856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0434 1.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -0.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 4.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 2.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0297 -0.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4887 -1.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 1.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4207 -0.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5843 3.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 0.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 3.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6819 0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 -1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 -0.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 3.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1115 2.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -1.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 0.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 2.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 -0.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8207 3.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3911 1.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 1.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5706 1.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 0.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 1 1 0 0 0 0
14 2 1 0 0 0 0
15 3 1 0 0 0 0
17 16 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
26 25 1 0 0 0 0
31 4 1 0 0 0 0
31 5 1 0 0 0 0
31 23 1 0 0 0 0
32 6 1 0 0 0 0
32 7 1 0 0 0 0
32 27 1 0 0 0 0
33 8 1 0 0 0 0
33 9 1 0 0 0 0
33 28 1 0 0 0 0
34 10 1 6 0 0 0
34 13 1 0 0 0 0
35 11 1 1 0 0 0
35 14 1 0 0 0 0
36 12 1 6 0 0 0
36 15 1 0 0 0 0
37 24 1 0 0 0 0
37 29 1 0 0 0 0
38 25 1 1 0 0 0
39 27 1 6 0 0 0
40 28 1 6 0 0 0
41 30 1 6 0 0 0
42 26 1 0 0 0 0
43 29 1 0 0 0 0
44 30 1 0 0 0 0
45 34 1 6 0 0 0
46 35 1 1 0 0 0
47 36 1 6 0 0 0
48 38 1 0 0 0 0
49 41 1 0 0 0 0
50 40 1 0 0 0 0
51 39 1 0 0 0 0
52 45 1 0 0 0 0
53 46 1 0 0 0 0
54 47 1 0 0 0 0
55 42 2 0 0 0 0
56 38 1 0 0 0 0
56 43 2 0 0 0 0
57 39 1 0 0 0 0
57 49 2 0 0 0 0
58 40 1 0 0 0 0
58 52 2 0 0 0 0
59 41 1 0 0 0 0
59 53 2 0 0 0 0
60 45 1 0 0 0 0
60 48 2 0 0 0 0
61 46 1 0 0 0 0
61 50 2 0 0 0 0
62 47 1 0 0 0 0
62 51 2 0 0 0 0
63 42 1 0 0 0 0
43 64 1 4 0 0 0
65 44 2 0 0 0 0
66 44 1 0 0 0 0
48 67 1 4 0 0 0
49 68 1 4 0 0 0
50 69 1 4 0 0 0
51 70 1 4 0 0 0
52 71 1 4 0 0 0
53 72 1 4 0 0 0
73 54 2 0 0 0 0
74 37 1 0 0 0 0
74 54 1 0 0 0 0
34 75 1 1 0 0 0
35 76 1 6 0 0 0
36 77 1 1 0 0 0
78 37 1 0 0 0 0
38 79 1 6 0 0 0
39 80 1 1 0 0 0
40 81 1 1 0 0 0
41 82 1 6 0 0 0
45 83 1 6 0 0 0
46 84 1 6 0 0 0
47 85 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0007112
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]([H])(CCC(O)=N)N=C(O)CC([H])(CCCCCCCCCC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C1O)[C@@]([H])(C)CC)[C@@]([H])(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C54H96N8O12/c1-13-34(10)45-52(71)58-40(28-33(8)9)50(69)61-46(35(11)14-2)53(72)59-41(30-44(65)66)49(68)57-39(27-32(6)7)51(70)62-47(36(12)15-3)54(73)74-37(24-22-20-18-16-17-19-21-23-31(4)5)29-43(64)56-38(48(67)60-45)25-26-42(55)63/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66)/t34-,35-,36-,37?,38-,39+,40+,41-,45-,46-,47-/m0/s1
> <INCHI_KEY>
RXJDVEBMQNNQOS-FTVYHRNRSA-N
> <FORMULA>
C54H96N8O12
> <MOLECULAR_WEIGHT>
1049.406
> <EXACT_MASS>
1048.714770563
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
117.07327739375529
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6R,9S,12S,15R,18S,21S)-3,12,18-tris[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid
> <ALOGPS_LOGP>
3.87
> <JCHEM_LOGP>
12.591831379333334
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.3937366562679068
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9671641493873606
> <JCHEM_POLAR_SURFACE_AREA>
335.81
> <JCHEM_REFRACTIVITY>
292.9087999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.72e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6R,9S,12S,15R,18S,21S)-3,12,18-tris[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fb7e999aef0>HEADER PROTEIN 15-MAY-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAY-21 0 HETATM 1 C UNK 0 5.813 7.692 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.434 3.971 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.050 -3.933 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.404 0.230 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.070 2.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.128 -1.687 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.118 -4.156 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.316 9.354 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 13.950 7.245 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.664 6.526 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.583 5.137 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.199 -2.767 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.021 6.166 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.216 3.028 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.842 -2.407 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.402 0.230 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.736 1.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.068 1.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.069 0.230 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.735 0.230 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.403 1.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.401 1.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.737 0.230 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.067 0.230 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.411 5.810 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.999 6.424 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.485 -2.047 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.307 6.886 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.091 1.995 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.346 -0.744 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -12.070 1.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.911 -2.630 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 12.524 7.828 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 7.446 5.583 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 15.791 3.611 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.417 -1.824 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.266 1.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 3.586 4.280 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.277 -0.521 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 11.514 5.360 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 12.138 0.782 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.824 7.954 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.674 3.421 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.771 -1.327 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.654 4.057 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.573 2.668 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.209 -0.298 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.011 3.697 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.920 -0.161 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.940 4.777 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.852 0.062 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 8.872 5.000 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 14.781 1.142 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.991 -1.241 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 3.062 8.870 0.000 0.00 0.00 N+0 HETATM 56 N UNK 0 2.210 3.307 0.000 0.00 0.00 N+0 HETATM 57 N UNK 0 9.495 0.422 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 10.297 4.417 0.000 0.00 0.00 N+0 HETATM 59 N UNK 0 13.563 0.199 0.000 0.00 0.00 N+0 HETATM 60 N UNK 0 6.229 4.640 0.000 0.00 0.00 N+0 HETATM 61 N UNK 0 13.148 3.251 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 5.634 -0.881 0.000 0.00 0.00 N+0 HETATM 63 O UNK 0 0.412 8.567 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -0.137 4.730 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 14.989 -0.384 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 13.979 -2.853 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 5.219 2.171 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 11.985 -1.273 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 14.157 5.720 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 6.644 1.588 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 9.600 6.356 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 16.206 0.559 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 2.263 -2.598 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 1.566 -0.658 0.000 0.00 0.00 O+0 HETATM 75 H UNK 0 7.238 7.109 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 17.008 4.554 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 4.625 -3.350 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 2.600 1.770 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 4.813 5.209 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 7.060 -1.464 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 12.732 6.303 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 11.930 2.308 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 7.862 2.531 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 15.998 2.085 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 4.001 1.228 0.000 0.00 0.00 H+0 CONECT 1 13 CONECT 2 14 CONECT 3 15 CONECT 4 31 CONECT 5 31 CONECT 6 32 CONECT 7 32 CONECT 8 33 CONECT 9 33 CONECT 10 34 CONECT 11 35 CONECT 12 36 CONECT 13 1 34 CONECT 14 2 35 CONECT 15 3 36 CONECT 16 17 18 CONECT 17 16 19 CONECT 18 16 20 CONECT 19 17 21 CONECT 20 18 22 CONECT 21 19 23 CONECT 22 20 24 CONECT 23 21 31 CONECT 24 22 37 CONECT 25 26 38 CONECT 26 25 42 CONECT 27 32 39 CONECT 28 33 40 CONECT 29 37 43 CONECT 30 41 44 CONECT 31 4 5 23 CONECT 32 6 7 27 CONECT 33 8 9 28 CONECT 34 10 13 45 75 CONECT 35 11 14 46 76 CONECT 36 12 15 47 77 CONECT 37 24 29 74 78 CONECT 38 25 48 56 79 CONECT 39 27 51 57 80 CONECT 40 28 50 58 81 CONECT 41 30 49 59 82 CONECT 42 26 55 63 CONECT 43 29 56 64 CONECT 44 30 65 66 CONECT 45 34 52 60 83 CONECT 46 35 53 61 84 CONECT 47 36 54 62 85 CONECT 48 38 60 67 CONECT 49 41 57 68 CONECT 50 40 61 69 CONECT 51 39 62 70 CONECT 52 45 58 71 CONECT 53 46 59 72 CONECT 54 47 73 74 CONECT 55 42 CONECT 56 38 43 CONECT 57 39 49 CONECT 58 40 52 CONECT 59 41 53 CONECT 60 45 48 CONECT 61 46 50 CONECT 62 47 51 CONECT 63 42 CONECT 64 43 CONECT 65 44 CONECT 66 44 CONECT 67 48 CONECT 68 49 CONECT 69 50 CONECT 70 51 CONECT 71 52 CONECT 72 53 CONECT 73 54 CONECT 74 37 54 CONECT 75 34 CONECT 76 35 CONECT 77 36 CONECT 78 37 CONECT 79 38 CONECT 80 39 CONECT 81 40 CONECT 82 41 CONECT 83 45 CONECT 84 46 CONECT 85 47 MASTER 0 0 0 0 0 0 0 0 85 0 170 0 END SMILES for #<Metabolite:0x00007fb7e999aef0>[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]([H])(CCC(O)=N)N=C(O)CC([H])(CCCCCCCCCC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C1O)[C@@]([H])(C)CC)[C@@]([H])(C)CC INCHI for #<Metabolite:0x00007fb7e999aef0>InChI=1S/C54H96N8O12/c1-13-34(10)45-52(71)58-40(28-33(8)9)50(69)61-46(35(11)14-2)53(72)59-41(30-44(65)66)49(68)57-39(27-32(6)7)51(70)62-47(36(12)15-3)54(73)74-37(24-22-20-18-16-17-19-21-23-31(4)5)29-43(64)56-38(48(67)60-45)25-26-42(55)63/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66)/t34-,35-,36-,37?,38-,39+,40+,41-,45-,46-,47-/m0/s1 3D Structure for #<Metabolite:0x00007fb7e999aef0> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C54H96N8O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.714770563 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6R,9S,12S,15R,18S,21S)-3,12,18-tris[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6R,9S,12S,15R,18S,21S)-3,12,18-tris[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](C)(CC)[C@]1([H])N=C(O)[C@]([H])(CCC(O)=N)N=C(O)CC([H])(CCCCCCCCCC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C1O)[C@@]([H])(C)CC)[C@@]([H])(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H96N8O12/c1-13-34(10)45-52(71)58-40(28-33(8)9)50(69)61-46(35(11)14-2)53(72)59-41(30-44(65)66)49(68)57-39(27-32(6)7)51(70)62-47(36(12)15-3)54(73)74-37(24-22-20-18-16-17-19-21-23-31(4)5)29-43(64)56-38(48(67)60-45)25-26-42(55)63/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66)/t34-,35-,36-,37?,38-,39+,40+,41-,45-,46-,47-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RXJDVEBMQNNQOS-FTVYHRNRSA-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 | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437026 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584939 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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