Showing metabocard for N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate (MMDBc0056158)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-06-17 20:18:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-12 20:09:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0056158 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-) belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Based on a literature review a significant number of articles have been published on N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fd5f99ad310>
Mrv1652306172222182D
95 95 0 0 1 0 999 V2000
-1.4289 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 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
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 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 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
-1.4289 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 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 0.0000 0.0000 C 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
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 5 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
2.9684 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 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
2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 H 0 0 0 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
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26 16 1 0 0 0 0
27 16 1 0 0 0 0
28 17 1 0 0 0 0
29 17 1 0 0 0 0
30 18 1 0 0 0 0
31 18 1 0 0 0 0
32 19 1 0 0 0 0
33 19 1 0 0 0 0
34 20 1 0 0 0 0
35 20 1 0 0 0 0
36 21 1 0 0 0 0
37 21 1 0 0 0 0
38 22 1 0 0 0 0
39 22 1 0 0 0 0
40 23 1 0 0 0 0
41 23 1 0 0 0 0
42 24 1 0 0 0 0
43 24 1 0 0 0 0
44 25 1 0 0 0 0
45 25 1 0 0 0 0
47 46 1 0 0 0 0
48 1 1 0 0 0 0
48 2 1 0 0 0 0
48 26 2 0 0 0 0
49 3 1 0 0 0 0
49 27 1 0 0 0 0
49 28 2 0 0 0 0
50 4 1 0 0 0 0
50 29 1 0 0 0 0
50 30 2 0 0 0 0
51 5 1 0 0 0 0
51 31 1 0 0 0 0
51 32 2 0 0 0 0
52 6 1 0 0 0 0
52 33 1 0 0 0 0
52 34 2 0 0 0 0
53 7 1 0 0 0 0
53 35 1 0 0 0 0
53 36 2 0 0 0 0
54 8 1 0 0 0 0
54 37 1 0 0 0 0
54 38 2 0 0 0 0
55 9 1 0 0 0 0
55 39 1 0 0 0 0
55 40 2 0 0 0 0
56 10 1 0 0 0 0
56 41 1 0 0 0 0
56 42 2 0 0 0 0
57 11 1 0 0 0 0
57 43 1 0 0 0 0
57 44 2 0 0 0 0
58 12 1 0 0 0 0
58 45 1 0 0 0 0
58 46 2 0 0 0 0
59 13 1 1 0 0 0
60 14 1 4 0 0 0
61 15 1 4 0 0 0
62 59 1 0 0 0 0
64 62 1 0 0 0 0
64 63 1 0 0 0 0
65 63 1 0 0 0 0
66 60 2 0 0 0 0
62 66 1 6 0 0 0
67 61 2 0 0 0 0
63 67 1 6 0 0 0
68 60 1 0 0 0 0
69 61 1 0 0 0 0
64 70 1 6 0 0 0
75 47 1 0 0 0 0
76 59 1 0 0 0 0
76 65 1 0 0 0 0
65 77 1 6 0 0 0
79 71 1 0 0 0 0
79 72 2 0 0 0 0
79 75 1 0 0 0 0
79 78 1 0 0 0 0
80 73 1 0 0 0 0
80 74 2 0 0 0 0
80 77 1 0 0 0 0
80 78 1 0 0 0 0
81 28 1 0 0 0 0
82 30 1 0 0 0 0
83 32 1 0 0 0 0
84 34 1 0 0 0 0
85 36 1 0 0 0 0
86 38 1 0 0 0 0
87 40 1 0 0 0 0
88 42 1 0 0 0 0
89 44 1 0 0 0 0
90 46 1 0 0 0 0
59 91 1 6 0 0 0
62 92 1 1 0 0 0
63 93 1 1 0 0 0
64 94 1 6 0 0 0
65 95 1 1 0 0 0
M CHG 2 68 -1 69 -1
M END
3D SDF for #<Metabolite:0x00007fd5f99ad310>
Mrv1652306172222182D
95 95 0 0 1 0 999 V2000
-1.4289 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 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
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 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 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
-1.4289 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 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 0.0000 0.0000 C 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
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 5 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
2.9684 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 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
2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 H 0 0 0 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
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26 16 1 0 0 0 0
27 16 1 0 0 0 0
28 17 1 0 0 0 0
29 17 1 0 0 0 0
30 18 1 0 0 0 0
31 18 1 0 0 0 0
32 19 1 0 0 0 0
33 19 1 0 0 0 0
34 20 1 0 0 0 0
35 20 1 0 0 0 0
36 21 1 0 0 0 0
37 21 1 0 0 0 0
38 22 1 0 0 0 0
39 22 1 0 0 0 0
40 23 1 0 0 0 0
41 23 1 0 0 0 0
42 24 1 0 0 0 0
43 24 1 0 0 0 0
44 25 1 0 0 0 0
45 25 1 0 0 0 0
47 46 1 0 0 0 0
48 1 1 0 0 0 0
48 2 1 0 0 0 0
48 26 2 0 0 0 0
49 3 1 0 0 0 0
49 27 1 0 0 0 0
49 28 2 0 0 0 0
50 4 1 0 0 0 0
50 29 1 0 0 0 0
50 30 2 0 0 0 0
51 5 1 0 0 0 0
51 31 1 0 0 0 0
51 32 2 0 0 0 0
52 6 1 0 0 0 0
52 33 1 0 0 0 0
52 34 2 0 0 0 0
53 7 1 0 0 0 0
53 35 1 0 0 0 0
53 36 2 0 0 0 0
54 8 1 0 0 0 0
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54 38 2 0 0 0 0
55 9 1 0 0 0 0
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55 40 2 0 0 0 0
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56 42 2 0 0 0 0
57 11 1 0 0 0 0
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57 44 2 0 0 0 0
58 12 1 0 0 0 0
58 45 1 0 0 0 0
58 46 2 0 0 0 0
59 13 1 1 0 0 0
60 14 1 4 0 0 0
61 15 1 4 0 0 0
62 59 1 0 0 0 0
64 62 1 0 0 0 0
64 63 1 0 0 0 0
65 63 1 0 0 0 0
66 60 2 0 0 0 0
62 66 1 6 0 0 0
67 61 2 0 0 0 0
63 67 1 6 0 0 0
68 60 1 0 0 0 0
69 61 1 0 0 0 0
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76 59 1 0 0 0 0
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89 44 1 0 0 0 0
90 46 1 0 0 0 0
59 91 1 6 0 0 0
62 92 1 1 0 0 0
63 93 1 1 0 0 0
64 94 1 6 0 0 0
65 95 1 1 0 0 0
M CHG 2 68 -1 69 -1
M END
> <DATABASE_ID>
MMDBc0056158
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-2/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1
> <INCHI_KEY>
IUPUBECBZWCNJL-DBXODTDNSA-L
> <FORMULA>
C65H106N2O11P2
> <MOLECULAR_WEIGHT>
1153.515
> <EXACT_MASS>
1152.728283397
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
129.69205686410862
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-methyl-5-[(1-oxidoethylidene)amino]oxan-3-yl]ethanecarboximidate
> <JCHEM_LOGP>
15.986116191871622
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.238701235649633
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7594328270008273
> <JCHEM_PKA_STRONGEST_BASIC>
2.391592815639945
> <JCHEM_POLAR_SURFACE_AREA>
202.58999999999995
> <JCHEM_REFRACTIVITY>
362.0986
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy)phosphoryl]oxy)phosphoryl]oxy}-6-methyl-5-[(1-oxidoethylidene)amino]oxan-3-yl]ethanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fd5f99ad310>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 -2.667 -41.580 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.001 -39.270 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.334 -34.650 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -30.030 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.669 -18.480 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 17.338 -20.790 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.670 -16.170 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.334 -37.730 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.334 -33.110 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.001 -28.490 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.668 -23.870 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.669 -21.560 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.672 -16.940 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 17.338 -14.630 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.334 -39.270 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 -36.960 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -34.650 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.667 -32.340 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.001 -30.030 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.335 -27.720 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.668 -25.410 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.002 -23.100 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.336 -20.790 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 13.337 -18.480 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.672 -18.480 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 20.005 -16.170 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.667 -40.040 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 -35.420 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.667 -30.800 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.335 -26.180 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 8.002 -21.560 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 12.003 -19.250 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.338 -19.250 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 20.005 -14.630 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 14.670 -14.630 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 1.334 3.850 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 -1.334 -0.770 0.000 0.00 0.00 N+0 HETATM 68 O UNK 0 2.667 6.160 0.000 0.00 0.00 O-1 HETATM 69 O UNK 0 -2.667 1.540 0.000 0.00 0.00 O-1 HETATM 70 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 5.541 -5.390 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 2.461 -5.390 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 3.437 -1.746 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 1.897 -4.414 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 4.001 -3.850 0.000 0.00 0.00 O+0 HETATM 79 P UNK 0 4.001 -5.390 0.000 0.00 0.00 P+0 HETATM 80 P UNK 0 2.667 -3.080 0.000 0.00 0.00 P+0 HETATM 81 H UNK 0 2.667 -35.420 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 5.335 -30.800 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 8.002 -26.180 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 9.336 -19.250 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 13.337 -16.940 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 20.005 -19.250 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 18.672 -12.320 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 12.003 -14.630 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 10.669 -7.700 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 4.001 -10.010 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 2.667 3.080 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 0.000 3.080 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.334 0.770 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 1.334 0.770 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.000 -1.540 0.000 0.00 0.00 H+0 CONECT 1 48 CONECT 2 48 CONECT 3 49 CONECT 4 50 CONECT 5 51 CONECT 6 52 CONECT 7 53 CONECT 8 54 CONECT 9 55 CONECT 10 56 CONECT 11 57 CONECT 12 58 CONECT 13 59 CONECT 14 60 CONECT 15 61 CONECT 16 26 27 CONECT 17 28 29 CONECT 18 30 31 CONECT 19 32 33 CONECT 20 34 35 CONECT 21 36 37 CONECT 22 38 39 CONECT 23 40 41 CONECT 24 42 43 CONECT 25 44 45 CONECT 26 16 48 CONECT 27 16 49 CONECT 28 17 49 81 CONECT 29 17 50 CONECT 30 18 50 82 CONECT 31 18 51 CONECT 32 19 51 83 CONECT 33 19 52 CONECT 34 20 52 84 CONECT 35 20 53 CONECT 36 21 53 85 CONECT 37 21 54 CONECT 38 22 54 86 CONECT 39 22 55 CONECT 40 23 55 87 CONECT 41 23 56 CONECT 42 24 56 88 CONECT 43 24 57 CONECT 44 25 57 89 CONECT 45 25 58 CONECT 46 47 58 90 CONECT 47 46 75 CONECT 48 1 2 26 CONECT 49 3 27 28 CONECT 50 4 29 30 CONECT 51 5 31 32 CONECT 52 6 33 34 CONECT 53 7 35 36 CONECT 54 8 37 38 CONECT 55 9 39 40 CONECT 56 10 41 42 CONECT 57 11 43 44 CONECT 58 12 45 46 CONECT 59 13 62 76 91 CONECT 60 14 66 68 CONECT 61 15 67 69 CONECT 62 59 64 66 92 CONECT 63 64 65 67 93 CONECT 64 62 63 70 94 CONECT 65 63 76 77 95 CONECT 66 60 62 CONECT 67 61 63 CONECT 68 60 CONECT 69 61 CONECT 70 64 CONECT 71 79 CONECT 72 79 CONECT 73 80 CONECT 74 80 CONECT 75 47 79 CONECT 76 59 65 CONECT 77 65 80 CONECT 78 79 80 CONECT 79 71 72 75 78 CONECT 80 73 74 77 78 CONECT 81 28 CONECT 82 30 CONECT 83 32 CONECT 84 34 CONECT 85 36 CONECT 86 38 CONECT 87 40 CONECT 88 42 CONECT 89 44 CONECT 90 46 CONECT 91 59 CONECT 92 62 CONECT 93 63 CONECT 94 64 CONECT 95 65 MASTER 0 0 0 0 0 0 0 0 95 0 190 0 END SMILES for #<Metabolite:0x00007fd5f99ad310>[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C INCHI for #<Metabolite:0x00007fd5f99ad310>InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-2/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1 3D Structure for #<Metabolite:0x00007fd5f99ad310> | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| Show more...|||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C65H106N2O11P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1153.515 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1152.728283397 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-methyl-5-[(1-oxidoethylidene)amino]oxan-3-yl]ethanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy)phosphoryl]oxy)phosphoryl]oxy}-6-methyl-5-[(1-oxidoethylidene)amino]oxan-3-yl]ethanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-2/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IUPUBECBZWCNJL-DBXODTDNSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenyl phospho carbohydrates | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| 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 | 28533257 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 70678914 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 68672 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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