Showing metabocard for Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate (MMDBc0031642)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 01:42:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 19:51:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0031642 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronateis an intermediate in enterobacterial common antigen (ECA) synthesis. It is a substrate for 4-alpha-L-fucosyltransferase (wecF) This enzyme catalyzes the synthesis of Und-PP-GlcNAc-ManNAcA-Fuc4NAc (Lipid III), the third lipid-linked intermediate involved in ECA synthesis. Enterobacterial common antigen (ECA) is an outer membrane glycolipid similar to LPS that is common to all members of Enterobacteriaceae. The carbohydrate portion consists of N-acetyl-glucosamine, N-acetyl-D-mannosaminuronic acid and 4-acetamido-4,6-dideoxy-D-galactose. These amino sugars form trisaccharide repeat units which are part of linear heteropolysaccharide chains. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fecec191eb0>
Mrv0541 02241203552D
93 94 0 0 1 0 999 V2000
7.7214 -14.3876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7214 -15.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0070 -13.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -15.6251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2925 -14.3876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2925 -15.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5780 -15.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -16.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4359 -15.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4359 -13.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1504 -14.3876 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.5629 -13.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8649 -14.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7379 -15.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5793 -14.3876 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.9918 -15.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1668 -13.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2938 -13.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -13.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -13.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4359 -16.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 -16.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7214 -16.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -16.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8636 -16.8626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1491 -15.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 -17.2751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4346 -16.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4346 -16.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7201 -17.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 -18.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -17.2751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 -15.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 -14.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -18.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -18.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 -18.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4545 -15.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4429 -14.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7226 -13.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1514 -13.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0140 -14.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3121 -15.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3005 -14.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5802 -13.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0090 -13.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8717 -14.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1697 -15.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1581 -14.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4378 -13.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8667 -13.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7293 -14.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0273 -15.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0157 -14.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2955 -13.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7243 -13.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5869 -14.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8849 -15.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8733 -14.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1531 -13.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5819 -13.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4445 -14.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7425 -14.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7309 -14.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0107 -13.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4395 -13.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3021 -14.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6001 -14.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5885 -14.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8683 -13.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2971 -13.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1597 -14.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4578 -14.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4462 -14.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7259 -13.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1547 -13.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0174 -14.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3154 -14.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3038 -14.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5835 -13.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0123 -13.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8750 -14.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1730 -14.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1614 -13.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4412 -13.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8700 -13.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7326 -14.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0306 -14.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0190 -13.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2988 -13.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7276 -13.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5902 -13.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 -16.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
6 7 1 6 0 0 0
4 8 1 1 0 0 0
2 9 1 6 0 0 0
1 10 1 6 0 0 0
12 11 2 0 0 0 0
13 11 1 0 0 0 0
14 11 1 0 0 0 0
10 11 1 0 0 0 0
16 15 2 0 0 0 0
17 15 1 0 0 0 0
18 15 1 0 0 0 0
13 15 1 0 0 0 0
5 19 1 1 0 0 0
20 19 1 0 0 0 0
21 9 1 0 0 0 0
22 21 1 0 0 0 0
23 21 2 0 0 0 0
25 24 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
29 28 1 0 0 0 0
29 30 1 6 0 0 0
27 31 1 1 0 0 0
25 32 1 1 0 0 0
24 7 1 1 0 0 0
28 33 1 1 0 0 0
34 33 2 0 0 0 0
35 32 1 0 0 0 0
36 35 2 0 0 0 0
37 35 1 0 0 0 0
39 38 1 0 0 0 0
40 39 2 0 0 0 0
41 39 1 0 0 0 0
42 40 1 0 0 0 0
18 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 2 0 0 0 0
46 44 1 0 0 0 0
47 45 1 0 0 0 0
41 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 2 0 0 0 0
51 49 1 0 0 0 0
52 50 1 0 0 0 0
46 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 2 0 0 0 0
56 54 1 0 0 0 0
57 55 1 0 0 0 0
51 57 1 0 0 0 0
59 58 1 0 0 0 0
60 59 2 0 0 0 0
61 59 1 0 0 0 0
62 60 1 0 0 0 0
56 62 1 0 0 0 0
64 63 1 0 0 0 0
65 64 2 0 0 0 0
66 64 1 0 0 0 0
67 65 1 0 0 0 0
61 67 1 0 0 0 0
69 68 1 0 0 0 0
70 69 2 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
66 72 1 0 0 0 0
74 73 1 0 0 0 0
75 74 2 0 0 0 0
76 74 1 0 0 0 0
77 75 1 0 0 0 0
71 77 1 0 0 0 0
79 78 1 0 0 0 0
80 79 2 0 0 0 0
81 79 1 0 0 0 0
82 80 1 0 0 0 0
76 82 1 0 0 0 0
84 83 1 0 0 0 0
85 84 2 0 0 0 0
86 84 1 0 0 0 0
87 85 1 0 0 0 0
81 87 1 0 0 0 0
89 88 1 0 0 0 0
90 89 2 0 0 0 0
91 89 1 0 0 0 0
92 90 1 0 0 0 0
86 92 1 0 0 0 0
93 33 1 0 0 0 0
M END
3D MOL for #<Metabolite:0x00007fecec191eb0>HMDB0012306
RDKit 3D
Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate
209210 0 0 0 0 0 0 0 0999 V2000
4.2430 1.7810 -2.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 2.7040 -3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 3.9474 -3.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 2.2528 -4.9524 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 3.1819 -6.0389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1721 2.9713 -7.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9503 3.3798 -6.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 4.4458 -7.1785 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2221 5.6260 -6.2245 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9520 6.8873 -7.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9236 7.1133 -7.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 5.3636 -5.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 4.9883 -5.6856 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7246 4.4749 -4.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 5.3707 -4.3010 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.9784 6.8092 -4.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 4.7077 -5.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 5.1868 -2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 5.9288 -1.5904 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.1877 7.2795 -1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 6.2377 -2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3403 5.0467 -0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 5.8750 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 5.0920 2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 5.2830 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 6.3438 2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 4.6297 4.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 3.5813 4.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 2.3672 3.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 1.8789 3.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 2.5148 4.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 0.6427 3.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 0.9432 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4804 -0.1831 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6899 -0.7255 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6589 -0.1374 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2368 -1.7706 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -2.3935 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 -3.2202 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 -4.4834 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4903 -4.9694 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 -5.4251 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4407 -6.6636 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 -6.5079 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 -7.2092 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -8.1882 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 -7.0322 3.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5519 -5.9234 4.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1448 -4.5993 3.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 -4.0811 3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 -4.7537 4.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7115 -2.7297 3.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 -2.7449 2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -3.0074 2.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 -3.9988 2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -4.9413 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 -4.0776 3.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 -5.3750 3.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -5.2626 4.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 -5.2362 5.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -5.3217 6.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0450 -5.0766 6.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0435 -3.7770 7.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 -2.6979 6.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 -1.8898 6.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -2.0079 7.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -0.8545 5.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 -0.8394 4.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 0.1896 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -0.0468 2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 -1.3809 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 1.0469 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 0.6285 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 1.6624 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 1.4068 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 2.4549 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 0.0534 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 4.0263 -6.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2825 2.6978 -6.1986 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 2.0062 -6.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 0.6661 -5.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 2.5110 -7.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 4.0378 -7.7451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2377 4.7748 -8.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2113 1.6761 -7.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 1.5220 -8.3519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3171 0.1923 -8.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 -0.1004 -9.7660 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 -0.7446 -8.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 1.8089 -7.6841 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5493 1.9904 -8.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5925 3.0432 -6.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7076 3.0452 -6.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7345 0.8192 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 2.2319 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 1.5710 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 1.2256 -5.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 4.2325 -5.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 3.6439 -7.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 4.8494 -8.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 5.7666 -5.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 7.7862 -6.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 6.7877 -7.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 7.3447 -8.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 5.9247 -5.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0776 5.3813 -5.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 6.9744 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 6.4788 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 6.5426 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 4.3507 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 7.2898 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 6.0621 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 6.4891 3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4749 4.1736 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 5.4326 4.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 3.9624 5.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8068 3.2012 5.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8081 1.8598 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 3.5554 4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9248 1.9259 4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7704 2.4643 5.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 -0.0647 3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 0.1692 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0602 1.2859 2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 1.7995 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 -0.5623 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9611 0.8735 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5571 -0.7801 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1855 -0.2381 3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5345 -2.6153 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -1.4649 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 -1.6238 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2241 -2.9669 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 -2.8449 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3680 -4.8994 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6229 -4.4275 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2979 -6.0322 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -5.7368 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 -4.8939 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 -7.1982 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -7.3579 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 -5.8045 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -8.9571 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -7.6754 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8533 -8.7213 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -7.0939 4.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 -8.0219 4.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5331 -6.2048 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 -5.9328 5.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9021 -3.9743 3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 -3.9515 4.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 -5.1484 5.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 -5.4976 4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 -2.0467 4.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 -2.3393 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 -3.5613 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 -1.8080 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 -2.3164 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -5.3568 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 -5.8041 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 -4.4627 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 -3.2658 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 -4.0518 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 -6.2230 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 -5.5435 4.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -5.2007 3.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -6.4034 6.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 -4.6983 6.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8246 -5.0417 7.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 -5.9207 6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7448 -4.9556 5.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 -3.8756 7.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 -3.5134 7.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 -2.5875 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 -0.9546 7.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 -2.5804 7.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3994 -2.2937 8.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 0.1420 5.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -0.9989 5.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -1.8344 3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 -0.6421 4.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3038 1.2252 3.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 -1.2018 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 -2.0463 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 -1.7985 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 1.9848 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 1.1889 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 0.3623 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 -0.3289 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 2.6440 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 3.2920 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 2.0459 -3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 2.7985 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 0.0022 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 -0.7617 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 -0.0484 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 4.2087 -7.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 2.2834 -5.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 0.2058 -5.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1668 -0.0138 -6.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 0.7102 -5.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 2.9694 -8.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 4.2946 -9.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 2.2699 -9.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 -1.7026 -8.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8957 0.8937 -7.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9737 2.9019 -8.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 3.9291 -7.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5509 3.5619 -5.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
15 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 3
75 76 1 0
75 77 1 0
13 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
80 82 2 0
78 83 1 0
83 84 1 0
6 85 1 0
85 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
86 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
92 5 1 0
83 8 1 0
1 94 1 0
1 95 1 0
1 96 1 0
4 97 1 0
5 98 1 1
6 99 1 6
8100 1 6
9101 1 1
10102 1 0
10103 1 0
11104 1 0
13105 1 6
17106 1 0
21107 1 0
23108 1 0
23109 1 0
24110 1 0
26111 1 0
26112 1 0
26113 1 0
27114 1 0
27115 1 0
28116 1 0
28117 1 0
29118 1 0
31119 1 0
31120 1 0
31121 1 0
32122 1 0
32123 1 0
33124 1 0
33125 1 0
34126 1 0
36127 1 0
36128 1 0
36129 1 0
37130 1 0
37131 1 0
38132 1 0
38133 1 0
39134 1 0
41135 1 0
41136 1 0
41137 1 0
42138 1 0
42139 1 0
43140 1 0
43141 1 0
44142 1 0
46143 1 0
46144 1 0
46145 1 0
47146 1 0
47147 1 0
48148 1 0
48149 1 0
49150 1 0
51151 1 0
51152 1 0
51153 1 0
52154 1 0
52155 1 0
53156 1 0
53157 1 0
54158 1 0
56159 1 0
56160 1 0
56161 1 0
57162 1 0
57163 1 0
58164 1 0
58165 1 0
59166 1 0
61167 1 0
61168 1 0
61169 1 0
62170 1 0
62171 1 0
63172 1 0
63173 1 0
64174 1 0
66175 1 0
66176 1 0
66177 1 0
67178 1 0
67179 1 0
68180 1 0
68181 1 0
69182 1 0
71183 1 0
71184 1 0
71185 1 0
72186 1 0
72187 1 0
73188 1 0
73189 1 0
74190 1 0
76191 1 0
76192 1 0
76193 1 0
77194 1 0
77195 1 0
77196 1 0
78197 1 6
79198 1 0
81199 1 0
81200 1 0
81201 1 0
83202 1 6
84203 1 0
86204 1 6
89205 1 0
90206 1 1
91207 1 0
92208 1 6
93209 1 0
M END
3D SDF for #<Metabolite:0x00007fecec191eb0>
Mrv0541 02241203552D
93 94 0 0 1 0 999 V2000
7.7214 -14.3876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7214 -15.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0070 -13.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -15.6251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2925 -14.3876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2925 -15.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5780 -15.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -16.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4359 -15.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4359 -13.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1504 -14.3876 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.5629 -13.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8649 -14.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7379 -15.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5793 -14.3876 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.9918 -15.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1668 -13.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2938 -13.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -13.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -13.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4359 -16.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 -16.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7214 -16.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -16.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8636 -16.8626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1491 -15.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 -17.2751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4346 -16.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4346 -16.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7201 -17.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 -18.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -17.2751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 -15.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 -14.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -18.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -18.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 -18.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4545 -15.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4429 -14.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7226 -13.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1514 -13.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0140 -14.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3121 -15.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3005 -14.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5802 -13.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0090 -13.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8717 -14.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1697 -15.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1581 -14.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4378 -13.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8667 -13.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7293 -14.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0273 -15.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0157 -14.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2955 -13.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7243 -13.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5869 -14.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8849 -15.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8733 -14.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1531 -13.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5819 -13.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4445 -14.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7425 -14.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7309 -14.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0107 -13.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4395 -13.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3021 -14.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6001 -14.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5885 -14.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8683 -13.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2971 -13.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1597 -14.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4578 -14.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4462 -14.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7259 -13.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1547 -13.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0174 -14.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3154 -14.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3038 -14.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5835 -13.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0123 -13.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8750 -14.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1730 -14.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1614 -13.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4412 -13.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8700 -13.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7326 -14.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0306 -14.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0190 -13.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2988 -13.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7276 -13.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5902 -13.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 -16.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
6 7 1 6 0 0 0
4 8 1 1 0 0 0
2 9 1 6 0 0 0
1 10 1 6 0 0 0
12 11 2 0 0 0 0
13 11 1 0 0 0 0
14 11 1 0 0 0 0
10 11 1 0 0 0 0
16 15 2 0 0 0 0
17 15 1 0 0 0 0
18 15 1 0 0 0 0
13 15 1 0 0 0 0
5 19 1 1 0 0 0
20 19 1 0 0 0 0
21 9 1 0 0 0 0
22 21 1 0 0 0 0
23 21 2 0 0 0 0
25 24 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
29 28 1 0 0 0 0
29 30 1 6 0 0 0
27 31 1 1 0 0 0
25 32 1 1 0 0 0
24 7 1 1 0 0 0
28 33 1 1 0 0 0
34 33 2 0 0 0 0
35 32 1 0 0 0 0
36 35 2 0 0 0 0
37 35 1 0 0 0 0
39 38 1 0 0 0 0
40 39 2 0 0 0 0
41 39 1 0 0 0 0
42 40 1 0 0 0 0
18 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 2 0 0 0 0
46 44 1 0 0 0 0
47 45 1 0 0 0 0
41 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 2 0 0 0 0
51 49 1 0 0 0 0
52 50 1 0 0 0 0
46 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 2 0 0 0 0
56 54 1 0 0 0 0
57 55 1 0 0 0 0
51 57 1 0 0 0 0
59 58 1 0 0 0 0
60 59 2 0 0 0 0
61 59 1 0 0 0 0
62 60 1 0 0 0 0
56 62 1 0 0 0 0
64 63 1 0 0 0 0
65 64 2 0 0 0 0
66 64 1 0 0 0 0
67 65 1 0 0 0 0
61 67 1 0 0 0 0
69 68 1 0 0 0 0
70 69 2 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
66 72 1 0 0 0 0
74 73 1 0 0 0 0
75 74 2 0 0 0 0
76 74 1 0 0 0 0
77 75 1 0 0 0 0
71 77 1 0 0 0 0
79 78 1 0 0 0 0
80 79 2 0 0 0 0
81 79 1 0 0 0 0
82 80 1 0 0 0 0
76 82 1 0 0 0 0
84 83 1 0 0 0 0
85 84 2 0 0 0 0
86 84 1 0 0 0 0
87 85 1 0 0 0 0
81 87 1 0 0 0 0
89 88 1 0 0 0 0
90 89 2 0 0 0 0
91 89 1 0 0 0 0
92 90 1 0 0 0 0
86 92 1 0 0 0 0
93 33 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031642
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C
> <INCHI_IDENTIFIER>
InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1
> <INCHI_KEY>
IGGGNUSEBUZFTR-CDDUTUKUSA-N
> <FORMULA>
C71H116N2O18P2
> <MOLECULAR_WEIGHT>
1347.6309
> <EXACT_MASS>
1346.769837942
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
154.12278617210632
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,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}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
7.45
> <JCHEM_LOGP>
12.831814339
> <ALOGPS_LOGS>
-6.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.9512865727986637
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7226562375496135
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5257782066762573
> <JCHEM_POLAR_SURFACE_AREA>
306.4
> <JCHEM_REFRACTIVITY>
373.779
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.89e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,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]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007fecec191eb0>HMDB0012306
RDKit 3D
Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate
209210 0 0 0 0 0 0 0 0999 V2000
4.2430 1.7810 -2.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 2.7040 -3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 3.9474 -3.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 2.2528 -4.9524 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 3.1819 -6.0389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1721 2.9713 -7.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9503 3.3798 -6.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 4.4458 -7.1785 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2221 5.6260 -6.2245 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9520 6.8873 -7.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9236 7.1133 -7.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 5.3636 -5.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 4.9883 -5.6856 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7246 4.4749 -4.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 5.3707 -4.3010 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.9784 6.8092 -4.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 4.7077 -5.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 5.1868 -2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 5.9288 -1.5904 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.1877 7.2795 -1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 6.2377 -2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3403 5.0467 -0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 5.8750 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 5.0920 2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 5.2830 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 6.3438 2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 4.6297 4.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 3.5813 4.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 2.3672 3.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 1.8789 3.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 2.5148 4.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 0.6427 3.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 0.9432 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4804 -0.1831 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6899 -0.7255 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6589 -0.1374 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2368 -1.7706 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -2.3935 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 -3.2202 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 -4.4834 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4903 -4.9694 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 -5.4251 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4407 -6.6636 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 -6.5079 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 -7.2092 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -8.1882 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 -7.0322 3.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5519 -5.9234 4.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1448 -4.5993 3.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 -4.0811 3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 -4.7537 4.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7115 -2.7297 3.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 -2.7449 2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -3.0074 2.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 -3.9988 2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -4.9413 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 -4.0776 3.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 -5.3750 3.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -5.2626 4.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 -5.2362 5.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -5.3217 6.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0450 -5.0766 6.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0435 -3.7770 7.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 -2.6979 6.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 -1.8898 6.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -2.0079 7.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -0.8545 5.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 -0.8394 4.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 0.1896 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -0.0468 2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 -1.3809 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 1.0469 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 0.6285 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 1.6624 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 1.4068 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 2.4549 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 0.0534 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 4.0263 -6.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2825 2.6978 -6.1986 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 2.0062 -6.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 0.6661 -5.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 2.5110 -7.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 4.0378 -7.7451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2377 4.7748 -8.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2113 1.6761 -7.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 1.5220 -8.3519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3171 0.1923 -8.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 -0.1004 -9.7660 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 -0.7446 -8.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 1.8089 -7.6841 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5493 1.9904 -8.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5925 3.0432 -6.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7076 3.0452 -6.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7345 0.8192 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 2.2319 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 1.5710 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 1.2256 -5.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 4.2325 -5.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 3.6439 -7.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 4.8494 -8.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 5.7666 -5.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 7.7862 -6.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 6.7877 -7.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 7.3447 -8.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 5.9247 -5.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0776 5.3813 -5.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 6.9744 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 6.4788 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 6.5426 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 4.3507 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 7.2898 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 6.0621 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 6.4891 3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4749 4.1736 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 5.4326 4.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 3.9624 5.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8068 3.2012 5.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8081 1.8598 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 3.5554 4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9248 1.9259 4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7704 2.4643 5.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 -0.0647 3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 0.1692 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0602 1.2859 2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 1.7995 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 -0.5623 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9611 0.8735 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5571 -0.7801 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1855 -0.2381 3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5345 -2.6153 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -1.4649 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 -1.6238 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2241 -2.9669 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 -2.8449 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3680 -4.8994 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6229 -4.4275 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2979 -6.0322 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -5.7368 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 -4.8939 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 -7.1982 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -7.3579 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 -5.8045 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -8.9571 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -7.6754 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8533 -8.7213 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -7.0939 4.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 -8.0219 4.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5331 -6.2048 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 -5.9328 5.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9021 -3.9743 3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 -3.9515 4.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 -5.1484 5.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 -5.4976 4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 -2.0467 4.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 -2.3393 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 -3.5613 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 -1.8080 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 -2.3164 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -5.3568 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 -5.8041 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 -4.4627 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 -3.2658 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 -4.0518 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 -6.2230 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 -5.5435 4.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -5.2007 3.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -6.4034 6.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 -4.6983 6.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8246 -5.0417 7.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 -5.9207 6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7448 -4.9556 5.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 -3.8756 7.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 -3.5134 7.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 -2.5875 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 -0.9546 7.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 -2.5804 7.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3994 -2.2937 8.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 0.1420 5.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -0.9989 5.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -1.8344 3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 -0.6421 4.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3038 1.2252 3.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 -1.2018 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 -2.0463 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 -1.7985 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 1.9848 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 1.1889 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 0.3623 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 -0.3289 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 2.6440 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 3.2920 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 2.0459 -3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 2.7985 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 0.0022 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 -0.7617 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 -0.0484 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 4.2087 -7.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 2.2834 -5.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 0.2058 -5.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1668 -0.0138 -6.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 0.7102 -5.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 2.9694 -8.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 4.2946 -9.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 2.2699 -9.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 -1.7026 -8.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8957 0.8937 -7.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9737 2.9019 -8.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 3.9291 -7.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5509 3.5619 -5.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
15 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 3
75 76 1 0
75 77 1 0
13 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
80 82 2 0
78 83 1 0
83 84 1 0
6 85 1 0
85 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
86 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
92 5 1 0
83 8 1 0
1 94 1 0
1 95 1 0
1 96 1 0
4 97 1 0
5 98 1 1
6 99 1 6
8100 1 6
9101 1 1
10102 1 0
10103 1 0
11104 1 0
13105 1 6
17106 1 0
21107 1 0
23108 1 0
23109 1 0
24110 1 0
26111 1 0
26112 1 0
26113 1 0
27114 1 0
27115 1 0
28116 1 0
28117 1 0
29118 1 0
31119 1 0
31120 1 0
31121 1 0
32122 1 0
32123 1 0
33124 1 0
33125 1 0
34126 1 0
36127 1 0
36128 1 0
36129 1 0
37130 1 0
37131 1 0
38132 1 0
38133 1 0
39134 1 0
41135 1 0
41136 1 0
41137 1 0
42138 1 0
42139 1 0
43140 1 0
43141 1 0
44142 1 0
46143 1 0
46144 1 0
46145 1 0
47146 1 0
47147 1 0
48148 1 0
48149 1 0
49150 1 0
51151 1 0
51152 1 0
51153 1 0
52154 1 0
52155 1 0
53156 1 0
53157 1 0
54158 1 0
56159 1 0
56160 1 0
56161 1 0
57162 1 0
57163 1 0
58164 1 0
58165 1 0
59166 1 0
61167 1 0
61168 1 0
61169 1 0
62170 1 0
62171 1 0
63172 1 0
63173 1 0
64174 1 0
66175 1 0
66176 1 0
66177 1 0
67178 1 0
67179 1 0
68180 1 0
68181 1 0
69182 1 0
71183 1 0
71184 1 0
71185 1 0
72186 1 0
72187 1 0
73188 1 0
73189 1 0
74190 1 0
76191 1 0
76192 1 0
76193 1 0
77194 1 0
77195 1 0
77196 1 0
78197 1 6
79198 1 0
81199 1 0
81200 1 0
81201 1 0
83202 1 6
84203 1 0
86204 1 6
89205 1 0
90206 1 1
91207 1 0
92208 1 6
93209 1 0
M END
PDB for #<Metabolite:0x00007fecec191eb0>HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 14.413 -26.857 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.413 -28.397 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 13.080 -26.087 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 13.080 -29.167 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.746 -26.857 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.746 -28.397 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 10.412 -29.167 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 13.080 -30.707 0.000 0.00 0.00 O+0 HETATM 9 N UNK 0 15.747 -29.167 0.000 0.00 0.00 N+0 HETATM 10 O UNK 0 15.747 -26.087 0.000 0.00 0.00 O+0 HETATM 11 P UNK 0 17.081 -26.857 0.000 0.00 0.00 P+0 HETATM 12 O UNK 0 17.851 -25.523 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 18.414 -27.627 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 16.311 -28.191 0.000 0.00 0.00 O+0 HETATM 15 P UNK 0 19.748 -26.857 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 20.518 -28.191 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 18.978 -25.523 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 21.082 -26.087 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 10.412 -26.087 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 10.412 -24.547 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 15.747 -30.707 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 17.081 -31.477 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 14.413 -31.477 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 9.079 -29.937 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.079 -31.477 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 7.745 -29.167 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 7.745 -32.247 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.411 -29.937 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.411 -31.477 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 5.078 -32.247 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 7.745 -33.787 0.000 0.00 0.00 O+0 HETATM 32 N UNK 0 10.412 -32.247 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 5.078 -29.167 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 5.078 -27.627 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 10.412 -33.787 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 9.079 -34.557 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 11.746 -34.557 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 25.115 -28.340 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 25.093 -26.800 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 23.749 -26.049 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.416 -26.012 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 22.426 -26.838 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 30.449 -28.265 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 30.428 -26.725 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 29.083 -25.974 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 31.750 -25.936 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 27.761 -26.763 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 35.783 -28.189 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 35.762 -26.650 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 34.417 -25.899 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 37.085 -25.861 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 33.095 -26.687 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 41.118 -28.114 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 41.096 -26.574 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 39.752 -25.823 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 42.419 -25.786 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 38.429 -26.612 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 46.452 -28.039 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 46.430 -26.499 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 45.086 -25.748 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 47.753 -25.710 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 43.763 -26.537 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 51.786 -27.964 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 51.764 -26.424 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 50.420 -25.673 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 53.087 -25.635 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 49.097 -26.461 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 57.120 -27.889 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 57.099 -26.349 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 55.754 -25.597 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 58.421 -25.560 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 54.431 -26.386 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 62.455 -27.813 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 62.433 -26.273 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 61.088 -25.522 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 63.755 -25.485 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 59.766 -26.311 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 67.789 -27.738 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 67.767 -26.198 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 66.423 -25.447 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 69.090 -25.409 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 65.100 -26.236 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 73.123 -27.663 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 73.101 -26.123 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 71.757 -25.372 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 74.424 -25.334 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 70.434 -26.160 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 78.457 -27.587 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 78.435 -26.047 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 77.091 -25.296 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 79.758 -25.259 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 75.768 -26.085 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 3.744 -29.937 0.000 0.00 0.00 O+0 CONECT 1 2 3 10 CONECT 2 1 4 9 CONECT 3 1 5 CONECT 4 2 6 8 CONECT 5 3 6 19 CONECT 6 4 5 7 CONECT 7 6 24 CONECT 8 4 CONECT 9 2 21 CONECT 10 1 11 CONECT 11 12 13 14 10 CONECT 12 11 CONECT 13 11 15 CONECT 14 11 CONECT 15 16 17 18 13 CONECT 16 15 CONECT 17 15 CONECT 18 15 42 CONECT 19 5 20 CONECT 20 19 CONECT 21 9 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 25 26 7 CONECT 25 24 27 32 CONECT 26 24 28 CONECT 27 25 29 31 CONECT 28 26 29 33 CONECT 29 27 28 30 CONECT 30 29 CONECT 31 27 CONECT 32 25 35 CONECT 33 28 34 93 CONECT 34 33 CONECT 35 32 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 39 CONECT 39 38 40 41 CONECT 40 39 42 CONECT 41 39 47 CONECT 42 40 18 CONECT 43 44 CONECT 44 43 45 46 CONECT 45 44 47 CONECT 46 44 52 CONECT 47 45 41 CONECT 48 49 CONECT 49 48 50 51 CONECT 50 49 52 CONECT 51 49 57 CONECT 52 50 46 CONECT 53 54 CONECT 54 53 55 56 CONECT 55 54 57 CONECT 56 54 62 CONECT 57 55 51 CONECT 58 59 CONECT 59 58 60 61 CONECT 60 59 62 CONECT 61 59 67 CONECT 62 60 56 CONECT 63 64 CONECT 64 63 65 66 CONECT 65 64 67 CONECT 66 64 72 CONECT 67 65 61 CONECT 68 69 CONECT 69 68 70 71 CONECT 70 69 72 CONECT 71 69 77 CONECT 72 70 66 CONECT 73 74 CONECT 74 73 75 76 CONECT 75 74 77 CONECT 76 74 82 CONECT 77 75 71 CONECT 78 79 CONECT 79 78 80 81 CONECT 80 79 82 CONECT 81 79 87 CONECT 82 80 76 CONECT 83 84 CONECT 84 83 85 86 CONECT 85 84 87 CONECT 86 84 92 CONECT 87 85 81 CONECT 88 89 CONECT 89 88 90 91 CONECT 90 89 92 CONECT 91 89 CONECT 92 90 86 CONECT 93 33 MASTER 0 0 0 0 0 0 0 0 93 0 188 0 END 3D PDB for #<Metabolite:0x00007fecec191eb0>COMPND HMDB0012306 HETATM 1 C1 UNL 1 4.243 1.781 -2.446 1.00 0.00 C HETATM 2 C2 UNL 1 4.266 2.704 -3.608 1.00 0.00 C HETATM 3 O1 UNL 1 4.273 3.947 -3.401 1.00 0.00 O HETATM 4 N1 UNL 1 4.280 2.253 -4.952 1.00 0.00 N HETATM 5 C3 UNL 1 4.299 3.182 -6.039 1.00 0.00 C HETATM 6 C4 UNL 1 3.172 2.971 -7.036 1.00 0.00 C HETATM 7 O2 UNL 1 1.950 3.380 -6.547 1.00 0.00 O HETATM 8 C5 UNL 1 1.386 4.446 -7.179 1.00 0.00 C HETATM 9 C6 UNL 1 1.222 5.626 -6.224 1.00 0.00 C HETATM 10 C7 UNL 1 0.952 6.887 -7.025 1.00 0.00 C HETATM 11 O3 UNL 1 1.924 7.113 -7.981 1.00 0.00 O HETATM 12 O4 UNL 1 0.283 5.364 -5.272 1.00 0.00 O HETATM 13 C8 UNL 1 -0.947 4.988 -5.686 1.00 0.00 C HETATM 14 O5 UNL 1 -1.725 4.475 -4.616 1.00 0.00 O HETATM 15 P1 UNL 1 -3.094 5.371 -4.301 1.00 0.00 P HETATM 16 O6 UNL 1 -2.978 6.809 -4.678 1.00 0.00 O HETATM 17 O7 UNL 1 -4.350 4.708 -5.256 1.00 0.00 O HETATM 18 O8 UNL 1 -3.585 5.187 -2.693 1.00 0.00 O HETATM 19 P2 UNL 1 -2.581 5.929 -1.590 1.00 0.00 P HETATM 20 O9 UNL 1 -3.188 7.279 -1.242 1.00 0.00 O HETATM 21 O10 UNL 1 -1.039 6.238 -2.241 1.00 0.00 O HETATM 22 O11 UNL 1 -2.340 5.047 -0.178 1.00 0.00 O HETATM 23 C9 UNL 1 -2.252 5.875 0.937 1.00 0.00 C HETATM 24 C10 UNL 1 -2.014 5.092 2.203 1.00 0.00 C HETATM 25 C11 UNL 1 -0.943 5.283 2.947 1.00 0.00 C HETATM 26 C12 UNL 1 0.007 6.344 2.418 1.00 0.00 C HETATM 27 C13 UNL 1 -0.545 4.630 4.181 1.00 0.00 C HETATM 28 C14 UNL 1 -1.379 3.581 4.787 1.00 0.00 C HETATM 29 C15 UNL 1 -1.634 2.367 3.979 1.00 0.00 C HETATM 30 C16 UNL 1 -2.857 1.879 3.900 1.00 0.00 C HETATM 31 C17 UNL 1 -3.989 2.515 4.603 1.00 0.00 C HETATM 32 C18 UNL 1 -3.123 0.643 3.086 1.00 0.00 C HETATM 33 C19 UNL 1 -4.130 0.943 2.038 1.00 0.00 C HETATM 34 C20 UNL 1 -4.480 -0.183 1.140 1.00 0.00 C HETATM 35 C21 UNL 1 -5.690 -0.726 1.197 1.00 0.00 C HETATM 36 C22 UNL 1 -6.659 -0.137 2.221 1.00 0.00 C HETATM 37 C23 UNL 1 -6.237 -1.771 0.357 1.00 0.00 C HETATM 38 C24 UNL 1 -5.481 -2.393 -0.724 1.00 0.00 C HETATM 39 C25 UNL 1 -4.301 -3.220 -0.439 1.00 0.00 C HETATM 40 C26 UNL 1 -4.275 -4.483 -0.867 1.00 0.00 C HETATM 41 C27 UNL 1 -5.490 -4.969 -1.622 1.00 0.00 C HETATM 42 C28 UNL 1 -3.121 -5.425 -0.693 1.00 0.00 C HETATM 43 C29 UNL 1 -3.441 -6.664 0.055 1.00 0.00 C HETATM 44 C30 UNL 1 -3.832 -6.508 1.466 1.00 0.00 C HETATM 45 C31 UNL 1 -3.276 -7.209 2.442 1.00 0.00 C HETATM 46 C32 UNL 1 -2.223 -8.188 2.036 1.00 0.00 C HETATM 47 C33 UNL 1 -3.598 -7.032 3.879 1.00 0.00 C HETATM 48 C34 UNL 1 -4.552 -5.923 4.138 1.00 0.00 C HETATM 49 C35 UNL 1 -4.145 -4.599 3.687 1.00 0.00 C HETATM 50 C36 UNL 1 -2.947 -4.081 3.891 1.00 0.00 C HETATM 51 C37 UNL 1 -1.857 -4.754 4.612 1.00 0.00 C HETATM 52 C38 UNL 1 -2.711 -2.730 3.298 1.00 0.00 C HETATM 53 C39 UNL 1 -1.587 -2.745 2.300 1.00 0.00 C HETATM 54 C40 UNL 1 -0.277 -3.007 2.877 1.00 0.00 C HETATM 55 C41 UNL 1 0.529 -3.999 2.521 1.00 0.00 C HETATM 56 C42 UNL 1 0.122 -4.941 1.473 1.00 0.00 C HETATM 57 C43 UNL 1 1.843 -4.078 3.156 1.00 0.00 C HETATM 58 C44 UNL 1 2.012 -5.375 3.915 1.00 0.00 C HETATM 59 C45 UNL 1 3.402 -5.263 4.493 1.00 0.00 C HETATM 60 C46 UNL 1 3.637 -5.236 5.784 1.00 0.00 C HETATM 61 C47 UNL 1 2.540 -5.322 6.751 1.00 0.00 C HETATM 62 C48 UNL 1 5.045 -5.077 6.283 1.00 0.00 C HETATM 63 C49 UNL 1 5.043 -3.777 7.083 1.00 0.00 C HETATM 64 C50 UNL 1 4.584 -2.698 6.164 1.00 0.00 C HETATM 65 C51 UNL 1 3.571 -1.890 6.376 1.00 0.00 C HETATM 66 C52 UNL 1 2.763 -2.008 7.642 1.00 0.00 C HETATM 67 C53 UNL 1 3.117 -0.855 5.418 1.00 0.00 C HETATM 68 C54 UNL 1 3.973 -0.839 4.165 1.00 0.00 C HETATM 69 C55 UNL 1 3.402 0.190 3.259 1.00 0.00 C HETATM 70 C56 UNL 1 3.001 -0.047 2.033 1.00 0.00 C HETATM 71 C57 UNL 1 3.079 -1.381 1.405 1.00 0.00 C HETATM 72 C58 UNL 1 2.387 1.047 1.190 1.00 0.00 C HETATM 73 C59 UNL 1 0.977 0.628 0.795 1.00 0.00 C HETATM 74 C60 UNL 1 0.319 1.662 -0.038 1.00 0.00 C HETATM 75 C61 UNL 1 -0.109 1.407 -1.261 1.00 0.00 C HETATM 76 C62 UNL 1 -0.763 2.455 -2.076 1.00 0.00 C HETATM 77 C63 UNL 1 0.066 0.053 -1.823 1.00 0.00 C HETATM 78 C64 UNL 1 -1.092 4.026 -6.803 1.00 0.00 C HETATM 79 N2 UNL 1 -1.282 2.698 -6.199 1.00 0.00 N HETATM 80 C65 UNL 1 -2.480 2.006 -6.484 1.00 0.00 C HETATM 81 C66 UNL 1 -2.747 0.666 -5.914 1.00 0.00 C HETATM 82 O12 UNL 1 -3.356 2.511 -7.231 1.00 0.00 O HETATM 83 C67 UNL 1 0.057 4.038 -7.745 1.00 0.00 C HETATM 84 O13 UNL 1 -0.238 4.775 -8.922 1.00 0.00 O HETATM 85 O14 UNL 1 3.211 1.676 -7.463 1.00 0.00 O HETATM 86 C68 UNL 1 4.279 1.522 -8.352 1.00 0.00 C HETATM 87 C69 UNL 1 4.317 0.192 -8.956 1.00 0.00 C HETATM 88 O15 UNL 1 5.213 -0.100 -9.766 1.00 0.00 O HETATM 89 O16 UNL 1 3.359 -0.745 -8.631 1.00 0.00 O HETATM 90 C70 UNL 1 5.601 1.809 -7.684 1.00 0.00 C HETATM 91 O17 UNL 1 6.549 1.990 -8.689 1.00 0.00 O HETATM 92 C71 UNL 1 5.593 3.043 -6.828 1.00 0.00 C HETATM 93 O18 UNL 1 6.708 3.045 -6.027 1.00 0.00 O HETATM 94 H1 UNL 1 4.734 0.819 -2.621 1.00 0.00 H HETATM 95 H2 UNL 1 4.679 2.232 -1.537 1.00 0.00 H HETATM 96 H3 UNL 1 3.167 1.571 -2.204 1.00 0.00 H HETATM 97 H4 UNL 1 4.279 1.226 -5.175 1.00 0.00 H HETATM 98 H5 UNL 1 4.281 4.233 -5.656 1.00 0.00 H HETATM 99 H6 UNL 1 3.416 3.644 -7.889 1.00 0.00 H HETATM 100 H7 UNL 1 2.005 4.849 -8.024 1.00 0.00 H HETATM 101 H8 UNL 1 2.198 5.767 -5.724 1.00 0.00 H HETATM 102 H9 UNL 1 0.897 7.786 -6.379 1.00 0.00 H HETATM 103 H10 UNL 1 -0.077 6.788 -7.474 1.00 0.00 H HETATM 104 H11 UNL 1 1.567 7.345 -8.868 1.00 0.00 H HETATM 105 H12 UNL 1 -1.502 5.925 -5.976 1.00 0.00 H HETATM 106 H13 UNL 1 -5.078 5.381 -5.375 1.00 0.00 H HETATM 107 H14 UNL 1 -1.150 6.974 -2.888 1.00 0.00 H HETATM 108 H15 UNL 1 -3.163 6.479 1.082 1.00 0.00 H HETATM 109 H16 UNL 1 -1.392 6.543 0.765 1.00 0.00 H HETATM 110 H17 UNL 1 -2.720 4.351 2.536 1.00 0.00 H HETATM 111 H18 UNL 1 -0.539 7.290 2.429 1.00 0.00 H HETATM 112 H19 UNL 1 0.443 6.062 1.453 1.00 0.00 H HETATM 113 H20 UNL 1 0.862 6.489 3.133 1.00 0.00 H HETATM 114 H21 UNL 1 0.475 4.174 4.006 1.00 0.00 H HETATM 115 H22 UNL 1 -0.418 5.433 4.993 1.00 0.00 H HETATM 116 H23 UNL 1 -2.329 3.962 5.247 1.00 0.00 H HETATM 117 H24 UNL 1 -0.807 3.201 5.696 1.00 0.00 H HETATM 118 H25 UNL 1 -0.808 1.860 3.439 1.00 0.00 H HETATM 119 H26 UNL 1 -4.099 3.555 4.279 1.00 0.00 H HETATM 120 H27 UNL 1 -4.925 1.926 4.485 1.00 0.00 H HETATM 121 H28 UNL 1 -3.770 2.464 5.707 1.00 0.00 H HETATM 122 H29 UNL 1 -3.630 -0.065 3.811 1.00 0.00 H HETATM 123 H30 UNL 1 -2.204 0.169 2.763 1.00 0.00 H HETATM 124 H31 UNL 1 -5.060 1.286 2.537 1.00 0.00 H HETATM 125 H32 UNL 1 -3.830 1.799 1.379 1.00 0.00 H HETATM 126 H33 UNL 1 -3.756 -0.562 0.434 1.00 0.00 H HETATM 127 H34 UNL 1 -6.961 0.873 1.956 1.00 0.00 H HETATM 128 H35 UNL 1 -7.557 -0.780 2.248 1.00 0.00 H HETATM 129 H36 UNL 1 -6.186 -0.238 3.230 1.00 0.00 H HETATM 130 H37 UNL 1 -6.535 -2.615 1.085 1.00 0.00 H HETATM 131 H38 UNL 1 -7.284 -1.465 -0.009 1.00 0.00 H HETATM 132 H39 UNL 1 -5.102 -1.624 -1.482 1.00 0.00 H HETATM 133 H40 UNL 1 -6.224 -2.967 -1.366 1.00 0.00 H HETATM 134 H41 UNL 1 -3.463 -2.845 0.100 1.00 0.00 H HETATM 135 H42 UNL 1 -6.368 -4.899 -0.950 1.00 0.00 H HETATM 136 H43 UNL 1 -5.623 -4.427 -2.573 1.00 0.00 H HETATM 137 H44 UNL 1 -5.298 -6.032 -1.917 1.00 0.00 H HETATM 138 H45 UNL 1 -2.861 -5.737 -1.748 1.00 0.00 H HETATM 139 H46 UNL 1 -2.221 -4.894 -0.338 1.00 0.00 H HETATM 140 H47 UNL 1 -4.248 -7.198 -0.530 1.00 0.00 H HETATM 141 H48 UNL 1 -2.560 -7.358 -0.048 1.00 0.00 H HETATM 142 H49 UNL 1 -4.611 -5.804 1.693 1.00 0.00 H HETATM 143 H50 UNL 1 -2.634 -8.957 1.345 1.00 0.00 H HETATM 144 H51 UNL 1 -1.356 -7.675 1.577 1.00 0.00 H HETATM 145 H52 UNL 1 -1.853 -8.721 2.930 1.00 0.00 H HETATM 146 H53 UNL 1 -2.745 -7.094 4.522 1.00 0.00 H HETATM 147 H54 UNL 1 -4.172 -8.022 4.173 1.00 0.00 H HETATM 148 H55 UNL 1 -5.533 -6.205 3.656 1.00 0.00 H HETATM 149 H56 UNL 1 -4.785 -5.933 5.243 1.00 0.00 H HETATM 150 H57 UNL 1 -4.902 -3.974 3.135 1.00 0.00 H HETATM 151 H58 UNL 1 -1.128 -3.952 4.952 1.00 0.00 H HETATM 152 H59 UNL 1 -2.271 -5.148 5.591 1.00 0.00 H HETATM 153 H60 UNL 1 -1.291 -5.498 4.060 1.00 0.00 H HETATM 154 H61 UNL 1 -2.396 -2.047 4.159 1.00 0.00 H HETATM 155 H62 UNL 1 -3.645 -2.339 2.891 1.00 0.00 H HETATM 156 H63 UNL 1 -1.756 -3.561 1.535 1.00 0.00 H HETATM 157 H64 UNL 1 -1.632 -1.808 1.709 1.00 0.00 H HETATM 158 H65 UNL 1 0.071 -2.316 3.681 1.00 0.00 H HETATM 159 H66 UNL 1 -0.872 -5.357 1.723 1.00 0.00 H HETATM 160 H67 UNL 1 0.839 -5.804 1.411 1.00 0.00 H HETATM 161 H68 UNL 1 0.020 -4.463 0.480 1.00 0.00 H HETATM 162 H69 UNL 1 1.949 -3.266 3.910 1.00 0.00 H HETATM 163 H70 UNL 1 2.687 -4.052 2.422 1.00 0.00 H HETATM 164 H71 UNL 1 1.960 -6.223 3.176 1.00 0.00 H HETATM 165 H72 UNL 1 1.296 -5.543 4.710 1.00 0.00 H HETATM 166 H73 UNL 1 4.259 -5.201 3.795 1.00 0.00 H HETATM 167 H74 UNL 1 2.242 -6.403 6.809 1.00 0.00 H HETATM 168 H75 UNL 1 1.654 -4.698 6.494 1.00 0.00 H HETATM 169 H76 UNL 1 2.825 -5.042 7.784 1.00 0.00 H HETATM 170 H77 UNL 1 5.273 -5.921 6.931 1.00 0.00 H HETATM 171 H78 UNL 1 5.745 -4.956 5.442 1.00 0.00 H HETATM 172 H79 UNL 1 4.464 -3.876 7.985 1.00 0.00 H HETATM 173 H80 UNL 1 6.093 -3.513 7.383 1.00 0.00 H HETATM 174 H81 UNL 1 5.162 -2.588 5.230 1.00 0.00 H HETATM 175 H82 UNL 1 2.422 -0.955 7.900 1.00 0.00 H HETATM 176 H83 UNL 1 1.843 -2.580 7.519 1.00 0.00 H HETATM 177 H84 UNL 1 3.399 -2.294 8.495 1.00 0.00 H HETATM 178 H85 UNL 1 3.188 0.142 5.922 1.00 0.00 H HETATM 179 H86 UNL 1 2.065 -0.999 5.159 1.00 0.00 H HETATM 180 H87 UNL 1 3.897 -1.834 3.731 1.00 0.00 H HETATM 181 H88 UNL 1 5.033 -0.642 4.412 1.00 0.00 H HETATM 182 H89 UNL 1 3.304 1.225 3.642 1.00 0.00 H HETATM 183 H90 UNL 1 3.268 -1.202 0.302 1.00 0.00 H HETATM 184 H91 UNL 1 3.850 -2.046 1.804 1.00 0.00 H HETATM 185 H92 UNL 1 2.043 -1.799 1.420 1.00 0.00 H HETATM 186 H93 UNL 1 2.347 1.985 1.753 1.00 0.00 H HETATM 187 H94 UNL 1 3.033 1.189 0.304 1.00 0.00 H HETATM 188 H95 UNL 1 0.405 0.362 1.708 1.00 0.00 H HETATM 189 H96 UNL 1 1.105 -0.329 0.234 1.00 0.00 H HETATM 190 H97 UNL 1 0.195 2.644 0.390 1.00 0.00 H HETATM 191 H98 UNL 1 -0.061 3.292 -2.213 1.00 0.00 H HETATM 192 H99 UNL 1 -1.047 2.046 -3.086 1.00 0.00 H HETATM 193 HA0 UNL 1 -1.722 2.799 -1.631 1.00 0.00 H HETATM 194 HA1 UNL 1 -0.437 0.002 -2.830 1.00 0.00 H HETATM 195 HA2 UNL 1 -0.296 -0.762 -1.160 1.00 0.00 H HETATM 196 HA3 UNL 1 1.170 -0.048 -2.048 1.00 0.00 H HETATM 197 HA4 UNL 1 -2.055 4.209 -7.378 1.00 0.00 H HETATM 198 HA5 UNL 1 -0.548 2.283 -5.576 1.00 0.00 H HETATM 199 HA6 UNL 1 -1.852 0.206 -5.487 1.00 0.00 H HETATM 200 HA7 UNL 1 -3.167 -0.014 -6.691 1.00 0.00 H HETATM 201 HA8 UNL 1 -3.521 0.710 -5.102 1.00 0.00 H HETATM 202 HA9 UNL 1 0.117 2.969 -8.150 1.00 0.00 H HETATM 203 HB0 UNL 1 -1.019 4.295 -9.320 1.00 0.00 H HETATM 204 HB1 UNL 1 4.117 2.270 -9.169 1.00 0.00 H HETATM 205 HB2 UNL 1 3.461 -1.703 -8.937 1.00 0.00 H HETATM 206 HB3 UNL 1 5.896 0.894 -7.124 1.00 0.00 H HETATM 207 HB4 UNL 1 6.974 2.902 -8.646 1.00 0.00 H HETATM 208 HB5 UNL 1 5.639 3.929 -7.503 1.00 0.00 H HETATM 209 HB6 UNL 1 6.551 3.562 -5.197 1.00 0.00 H CONECT 1 2 94 95 96 CONECT 2 3 3 4 CONECT 4 5 97 CONECT 5 6 92 98 CONECT 6 7 85 99 CONECT 7 8 CONECT 8 9 83 100 CONECT 9 10 12 101 CONECT 10 11 102 103 CONECT 11 104 CONECT 12 13 CONECT 13 14 78 105 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 106 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 107 CONECT 22 23 CONECT 23 24 108 109 CONECT 24 25 25 110 CONECT 25 26 27 CONECT 26 111 112 113 CONECT 27 28 114 115 CONECT 28 29 116 117 CONECT 29 30 30 118 CONECT 30 31 32 CONECT 31 119 120 121 CONECT 32 33 122 123 CONECT 33 34 124 125 CONECT 34 35 35 126 CONECT 35 36 37 CONECT 36 127 128 129 CONECT 37 38 130 131 CONECT 38 39 132 133 CONECT 39 40 40 134 CONECT 40 41 42 CONECT 41 135 136 137 CONECT 42 43 138 139 CONECT 43 44 140 141 CONECT 44 45 45 142 CONECT 45 46 47 CONECT 46 143 144 145 CONECT 47 48 146 147 CONECT 48 49 148 149 CONECT 49 50 50 150 CONECT 50 51 52 CONECT 51 151 152 153 CONECT 52 53 154 155 CONECT 53 54 156 157 CONECT 54 55 55 158 CONECT 55 56 57 CONECT 56 159 160 161 CONECT 57 58 162 163 CONECT 58 59 164 165 CONECT 59 60 60 166 CONECT 60 61 62 CONECT 61 167 168 169 CONECT 62 63 170 171 CONECT 63 64 172 173 CONECT 64 65 65 174 CONECT 65 66 67 CONECT 66 175 176 177 CONECT 67 68 178 179 CONECT 68 69 180 181 CONECT 69 70 70 182 CONECT 70 71 72 CONECT 71 183 184 185 CONECT 72 73 186 187 CONECT 73 74 188 189 CONECT 74 75 75 190 CONECT 75 76 77 CONECT 76 191 192 193 CONECT 77 194 195 196 CONECT 78 79 83 197 CONECT 79 80 198 CONECT 80 81 82 82 CONECT 81 199 200 201 CONECT 83 84 202 CONECT 84 203 CONECT 85 86 CONECT 86 87 90 204 CONECT 87 88 88 89 CONECT 89 205 CONECT 90 91 92 206 CONECT 91 207 CONECT 92 93 208 CONECT 93 209 END SMILES for #<Metabolite:0x00007fecec191eb0>OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C INCHI for #<Metabolite:0x00007fecec191eb0>InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 3D Structure for #<Metabolite:0x00007fecec191eb0> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C71H116N2O18P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1347.6309 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1346.769837942 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,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}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,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]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IGGGNUSEBUZFTR-CDDUTUKUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012306 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028929 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032432 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | C55-PP-GLCNAC-MANNACA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25245571 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
