Showing metabocard for lipid II(A) (MMDBc0031732)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 01:46:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 18:24:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0031732 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | lipid II(A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lipid II is a membrane-anchored cell-wall precursor that is essential for bacterial cell-wall biosynthesis. It is the target for at least four different classes of antibiotic, including the clinically important glycopeptide antibiotic vancomycin. Lipid II consists of one GlcNAc-MurNAc-pentapeptide subunit linked to a polyiosoprenoid anchor 11 subunits long via a pyrophosphate linker. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007feca1ce4790>
Mrv0541 10101211122D
160161 0 0 0 0 999 V2000
8.5737 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -10.7250 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
5.7158 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -9.4875 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
3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -9.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.1460 -4.5375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.0013 -9.4875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.0125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7335 -1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5585 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6065 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2565 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.0625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 21.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3322 -3.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7578 -5.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6144 -6.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9992 -6.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 -3.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 -6.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4757 -5.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5329 -6.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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100 73 2 0 0 0 0
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M CHG 4 106 -1 107 -1 108 -1 111 -1
M END
3D SDF for #<Metabolite:0x00007feca1ce4790>
Mrv0541 10101211122D
160161 0 0 0 0 999 V2000
8.5737 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -10.7250 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
5.7158 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -9.4875 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
3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -9.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.1460 -4.5375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.0013 -9.4875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.0125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7335 -1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5585 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6065 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2565 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.0625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 21.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3322 -3.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7578 -5.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6144 -6.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9992 -6.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 -3.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 -6.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4757 -5.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5329 -6.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30 19 1 0 0 0 0
31 19 1 0 0 0 0
32 20 1 0 0 0 0
33 20 1 0 0 0 0
34 21 1 0 0 0 0
35 21 1 0 0 0 0
36 22 1 0 0 0 0
37 22 1 0 0 0 0
38 23 1 0 0 0 0
39 23 1 0 0 0 0
40 24 1 0 0 0 0
41 24 1 0 0 0 0
42 25 1 0 0 0 0
43 25 1 0 0 0 0
44 26 1 0 0 0 0
45 26 1 0 0 0 0
46 27 1 0 0 0 0
47 27 1 0 0 0 0
48 28 1 0 0 0 0
49 28 1 0 0 0 0
50 29 1 0 0 0 0
51 29 1 0 0 0 0
53 52 1 0 0 0 0
55 54 1 0 0 0 0
58 1 1 0 0 0 0
58 2 1 0 0 0 0
58 30 2 0 0 0 0
59 3 1 0 0 0 0
59 31 1 0 0 0 0
59 32 2 0 0 0 0
60 4 1 0 0 0 0
60 33 1 0 0 0 0
60 34 2 0 0 0 0
61 5 1 0 0 0 0
61 35 1 0 0 0 0
61 36 2 0 0 0 0
62 6 1 0 0 0 0
62 37 1 0 0 0 0
62 38 2 0 0 0 0
63 7 1 0 0 0 0
63 39 1 0 0 0 0
63 40 2 0 0 0 0
64 8 1 0 0 0 0
64 41 1 0 0 0 0
64 42 2 0 0 0 0
65 9 1 0 0 0 0
65 43 1 0 0 0 0
65 44 2 0 0 0 0
66 10 1 0 0 0 0
66 45 1 0 0 0 0
66 46 2 0 0 0 0
67 11 1 0 0 0 0
67 47 1 0 0 0 0
67 48 2 0 0 0 0
68 12 1 0 0 0 0
68 49 1 0 0 0 0
68 54 2 0 0 0 0
69 13 1 1 0 0 0
70 14 1 1 0 0 0
71 15 1 6 0 0 0
72 16 1 1 0 0 0
73 17 1 4 0 0 0
74 18 1 4 0 0 0
75 50 1 0 0 0 0
76 51 1 0 0 0 0
77 52 1 0 0 0 0
78 56 1 1 0 0 0
79 57 1 1 0 0 0
80 53 1 0 0 0 0
83 78 1 0 0 0 0
84 81 1 0 0 0 0
84 83 1 0 0 0 0
85 79 1 0 0 0 0
86 82 1 0 0 0 0
86 85 1 0 0 0 0
87 69 1 0 0 0 0
88 70 1 0 0 0 0
89 72 1 0 0 0 0
90 76 1 0 0 0 0
91 71 1 0 0 0 0
92 75 1 0 0 0 0
93 77 1 0 0 0 0
94 81 1 0 0 0 0
95 82 1 0 0 0 0
75 96 1 1 0 0 0
97 70 1 0 0 0 0
97 89 2 0 0 0 0
98 69 1 0 0 0 0
98 90 2 0 0 0 0
99 71 1 0 0 0 0
99 87 2 0 0 0 0
100 73 2 0 0 0 0
81100 1 6 0 0 0
101 74 2 0 0 0 0
82101 1 6 0 0 0
76102 1 6 0 0 0
102 80 2 0 0 0 0
77103 1 6 0 0 0
103 88 2 0 0 0 0
104 56 1 0 0 0 0
105 57 1 0 0 0 0
106 73 1 0 0 0 0
107 74 1 0 0 0 0
80108 1 4 0 0 0
83109 1 6 0 0 0
84110 1 1 0 0 0
87111 1 4 0 0 0
88112 1 4 0 0 0
89113 1 4 0 0 0
90114 1 4 0 0 0
115 91 2 0 0 0 0
116 91 1 0 0 0 0
117 92 2 0 0 0 0
118 92 1 0 0 0 0
119 93 2 0 0 0 0
120 93 1 0 0 0 0
125 55 1 0 0 0 0
126 72 1 0 0 0 0
86126 1 1 0 0 0
127 78 1 0 0 0 0
127 94 1 0 0 0 0
128 79 1 0 0 0 0
128 95 1 0 0 0 0
85129 1 6 0 0 0
94129 1 6 0 0 0
95130 1 6 0 0 0
132121 1 0 0 0 0
132122 2 0 0 0 0
132125 1 0 0 0 0
132131 1 0 0 0 0
133123 1 0 0 0 0
133124 2 0 0 0 0
133130 1 0 0 0 0
133131 1 0 0 0 0
134 32 1 0 0 0 0
135 34 1 0 0 0 0
136 36 1 0 0 0 0
137 38 1 0 0 0 0
138 40 1 0 0 0 0
139 42 1 0 0 0 0
140 44 1 0 0 0 0
141 46 1 0 0 0 0
142 48 1 0 0 0 0
143 54 1 0 0 0 0
69144 1 6 0 0 0
70145 1 6 0 0 0
71146 1 1 0 0 0
72147 1 6 0 0 0
75148 1 1 0 0 0
76149 1 6 0 0 0
77150 1 6 0 0 0
78151 1 6 0 0 0
79152 1 6 0 0 0
81153 1 1 0 0 0
82154 1 1 0 0 0
83155 1 1 0 0 0
84156 1 6 0 0 0
85157 1 1 0 0 0
86158 1 6 0 0 0
94159 1 1 0 0 0
95160 1 1 0 0 0
M CHG 4 106 -1 107 -1 108 -1 111 -1
M END
> <DATABASE_ID>
MMDBc0031732
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)[O-])[C@@]2([H])O[C@@](C)([H])C(O)=N[C@](C)([H])C(O)=N[C@]([H])(CCC([O-])=N[C@@]([H])(CCC[C@](N)([H])C(=O)O)C(O)=N[C@@](C)([H])C([O-])=N[C@@](C)([H])C(=O)O)C(=O)O)[C@]([H])(N=C(C)[O-])[C@](O)([H])[C@@]1(O)[H]
> <INCHI_IDENTIFIER>
InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1
> <INCHI_KEY>
OXJNZXDFVLDLEI-DYDCPVFNSA-J
> <FORMULA>
C95H152N8O28P2
> <MOLECULAR_WEIGHT>
1916.2077
> <EXACT_MASS>
1915.019129344
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
202.88441044434856
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate
> <ALOGPS_LOGP>
3.36
> <JCHEM_LOGP>
15.460935960333327
> <ALOGPS_LOGS>
-5.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.8815025771048055
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7155465456207963
> <JCHEM_POLAR_SURFACE_AREA>
597.5000000000002
> <JCHEM_REFRACTIVITY>
555.5139
> <JCHEM_ROTATABLE_BOND_COUNT>
64
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.49e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007feca1ce4790>HEADER PROTEIN 10-OCT-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-OCT-12 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.000 0.000 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 0.000 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 96 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 97 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 98 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 99 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 100 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 101 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 102 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 103 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 104 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 HETATM 107 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 HETATM 108 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 HETATM 109 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 HETATM 112 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 132 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 133 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 134 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 138 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 139 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 142 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 143 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 150 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 151 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 CONECT 1 58 CONECT 2 58 CONECT 3 59 CONECT 4 60 CONECT 5 61 CONECT 6 62 CONECT 7 63 CONECT 8 64 CONECT 9 65 CONECT 10 66 CONECT 11 67 CONECT 12 68 CONECT 13 69 CONECT 14 70 CONECT 15 71 CONECT 16 72 CONECT 17 73 CONECT 18 74 CONECT 19 30 31 CONECT 20 32 33 CONECT 21 34 35 CONECT 22 36 37 CONECT 23 38 39 CONECT 24 40 41 CONECT 25 42 43 CONECT 26 44 45 CONECT 27 46 47 CONECT 28 48 49 CONECT 29 50 51 CONECT 30 19 58 CONECT 31 19 59 CONECT 32 20 59 134 CONECT 33 20 60 CONECT 34 21 60 135 CONECT 35 21 61 CONECT 36 22 61 136 CONECT 37 22 62 CONECT 38 23 62 137 CONECT 39 23 63 CONECT 40 24 63 138 CONECT 41 24 64 CONECT 42 25 64 139 CONECT 43 25 65 CONECT 44 26 65 140 CONECT 45 26 66 CONECT 46 27 66 141 CONECT 47 27 67 CONECT 48 28 67 142 CONECT 49 28 68 CONECT 50 29 75 CONECT 51 29 76 CONECT 52 53 77 CONECT 53 52 80 CONECT 54 55 68 143 CONECT 55 54 125 CONECT 56 78 104 CONECT 57 79 105 CONECT 58 1 2 30 CONECT 59 3 31 32 CONECT 60 4 33 34 CONECT 61 5 35 36 CONECT 62 6 37 38 CONECT 63 7 39 40 CONECT 64 8 41 42 CONECT 65 9 43 44 CONECT 66 10 45 46 CONECT 67 11 47 48 CONECT 68 12 49 54 CONECT 69 13 87 98 144 CONECT 70 14 88 97 145 CONECT 71 15 91 99 146 CONECT 72 16 89 126 147 CONECT 73 17 100 106 CONECT 74 18 101 107 CONECT 75 50 92 96 148 CONECT 76 51 90 102 149 CONECT 77 52 93 103 150 CONECT 78 56 83 127 151 CONECT 79 57 85 128 152 CONECT 80 53 102 108 CONECT 81 84 94 100 153 CONECT 82 86 95 101 154 CONECT 83 78 84 109 155 CONECT 84 81 83 110 156 CONECT 85 79 86 129 157 CONECT 86 82 85 126 158 CONECT 87 69 99 111 CONECT 88 70 103 112 CONECT 89 72 97 113 CONECT 90 76 98 114 CONECT 91 71 115 116 CONECT 92 75 117 118 CONECT 93 77 119 120 CONECT 94 81 127 129 159 CONECT 95 82 128 130 160 CONECT 96 75 CONECT 97 70 89 CONECT 98 69 90 CONECT 99 71 87 CONECT 100 73 81 CONECT 101 74 82 CONECT 102 76 80 CONECT 103 77 88 CONECT 104 56 CONECT 105 57 CONECT 106 73 CONECT 107 74 CONECT 108 80 CONECT 109 83 CONECT 110 84 CONECT 111 87 CONECT 112 88 CONECT 113 89 CONECT 114 90 CONECT 115 91 CONECT 116 91 CONECT 117 92 CONECT 118 92 CONECT 119 93 CONECT 120 93 CONECT 121 132 CONECT 122 132 CONECT 123 133 CONECT 124 133 CONECT 125 55 132 CONECT 126 72 86 CONECT 127 78 94 CONECT 128 79 95 CONECT 129 85 94 CONECT 130 95 133 CONECT 131 132 133 CONECT 132 121 122 125 131 CONECT 133 123 124 130 131 CONECT 134 32 CONECT 135 34 CONECT 136 36 CONECT 137 38 CONECT 138 40 CONECT 139 42 CONECT 140 44 CONECT 141 46 CONECT 142 48 CONECT 143 54 CONECT 144 69 CONECT 145 70 CONECT 146 71 CONECT 147 72 CONECT 148 75 CONECT 149 76 CONECT 150 77 CONECT 151 78 CONECT 152 79 CONECT 153 81 CONECT 154 82 CONECT 155 83 CONECT 156 84 CONECT 157 85 CONECT 158 86 CONECT 159 94 CONECT 160 95 MASTER 0 0 0 0 0 0 0 0 160 0 322 0 END SMILES for #<Metabolite:0x00007feca1ce4790>OC[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)[O-])[C@@]2([H])O[C@@](C)([H])C(O)=N[C@](C)([H])C(O)=N[C@]([H])(CCC([O-])=N[C@@]([H])(CCC[C@](N)([H])C(=O)O)C(O)=N[C@@](C)([H])C([O-])=N[C@@](C)([H])C(=O)O)C(=O)O)[C@]([H])(N=C(C)[O-])[C@](O)([H])[C@@]1(O)[H] INCHI for #<Metabolite:0x00007feca1ce4790>InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1 3D Structure for #<Metabolite:0x00007feca1ce4790> | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C95H152N8O28P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1916.2077 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1915.019129344 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)[O-])[C@@]2([H])O[C@@](C)([H])C(O)=N[C@](C)([H])C(O)=N[C@]([H])(CCC([O-])=N[C@@]([H])(CCC[C@](N)([H])C(=O)O)C(O)=N[C@@](C)([H])C([O-])=N[C@@](C)([H])C(=O)O)C(=O)O)[C@]([H])(N=C(C)[O-])[C@](O)([H])[C@@]1(O)[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OXJNZXDFVLDLEI-DYDCPVFNSA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 52940208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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