Showing metabocard for Enterocin EJ97 (MMDBc0011370)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 03:15:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 06:32:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0011370 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Enterocin EJ97 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Enterocin EJ97 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Enterocin EJ97 is a moderately acidic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f46ec1fc158>
Mrv1652305152105152D
128131 0 0 0 0 999 V2000
6.5828 10.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4375 21.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3756 22.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2070 13.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5268 10.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3605 20.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1565 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5828 5.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 9.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7305 11.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2825 11.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9235 11.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5841 4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9506 11.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 11.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2986 3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2055 10.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5828 11.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9263 14.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7692 14.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0276 12.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6686 12.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5841 4.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5026 11.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 11.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6407 15.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9408 15.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5041 15.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.8901 15.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0131 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 7.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2986 2.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6535 9.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 11.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4837 14.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3132 15.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7275 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 6.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0785 21.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1872 16.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9657 13.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9987 17.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 7.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0166 22.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6305 21.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9520 14.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 10.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6154 19.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2206 12.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4422 16.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2715 21.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2986 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8696 5.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2477 12.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 11.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 7.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3803 17.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1587 13.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4112 16.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4692 15.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7612 15.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1737 17.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 7.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 9.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4224 19.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5841 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8696 6.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 12.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7997 13.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 8.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1253 17.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0213 16.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1737 16.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 10.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9744 19.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9038 14.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2362 16.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0131 2.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9084 9.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 11.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2986 0.3961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7612 16.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 6.5836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 2.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7195 20.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 7.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 4.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 12.7711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 11.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8696 1.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8282 16.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6067 13.0411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9987 16.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 9.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6774 18.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0968 14.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6487 16.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5686 22.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0634 18.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7612 18.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 8.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8696 3.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5841 2.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5841 6.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 12.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1323 13.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 9.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8696 2.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3183 18.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7663 17.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4201 16.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.4420 1.6336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5828 6.1711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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128 43 1 0 0 0 0
M END
3D SDF for #<Metabolite:0x00007f46ec1fc158>
Mrv1652305152105152D
128131 0 0 0 0 999 V2000
6.5828 10.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4375 21.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3756 22.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2070 13.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5268 10.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3605 20.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1565 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5828 5.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 9.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7305 11.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2825 11.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9235 11.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5841 4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9506 11.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 11.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2986 3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2055 10.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5828 11.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9263 14.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7692 14.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0276 12.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6686 12.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5841 4.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5026 11.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 11.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6407 15.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9408 15.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5041 15.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1451 14.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2491 15.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8901 15.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0131 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 7.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2986 2.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6535 9.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 11.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4837 14.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2973 6.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0785 21.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1872 16.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9657 13.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9987 17.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 7.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0166 22.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6305 21.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9520 14.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 10.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6154 19.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2206 12.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4422 16.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2715 21.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2986 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8696 5.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2477 12.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 11.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 7.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3803 17.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1587 13.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4112 16.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4692 15.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7612 15.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1737 17.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.7262 9.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.5841 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1552 2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1253 17.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.1737 16.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 10.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9744 19.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9038 14.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2362 16.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0131 2.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9084 9.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 11.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2986 0.3961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7612 16.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 6.5836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 2.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7195 20.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 7.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1552 4.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 12.7711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 11.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8696 1.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8282 16.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6067 13.0411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9987 16.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 9.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6774 18.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0968 14.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6487 16.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5686 22.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0634 18.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7612 18.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 8.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8696 3.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5841 2.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5841 6.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 12.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1323 13.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 9.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8696 2.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3183 18.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7663 17.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4201 16.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5269 9.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7814 19.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4558 15.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6487 17.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4420 1.6336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5828 6.1711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12 1 1 0 0 0 0
14 13 2 0 0 0 0
15 13 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
24 14 1 0 0 0 0
25 15 2 0 0 0 0
26 16 1 0 0 0 0
27 17 1 0 0 0 0
28 18 1 0 0 0 0
29 22 1 0 0 0 0
30 23 1 0 0 0 0
33 31 1 0 0 0 0
34 32 2 0 0 0 0
37 19 1 0 0 0 0
38 20 1 0 0 0 0
39 21 1 0 0 0 0
40 23 1 0 0 0 0
41 22 1 0 0 0 0
42 35 1 0 0 0 0
43 36 1 0 0 0 0
51 2 1 0 0 0 0
51 3 1 0 0 0 0
51 44 1 0 0 0 0
52 4 1 0 0 0 0
52 5 1 0 0 0 0
52 45 1 0 0 0 0
53 6 1 0 0 0 0
53 31 2 0 0 0 0
53 32 1 0 0 0 0
54 7 1 0 0 0 0
54 12 1 0 0 0 0
55 8 1 0 0 0 0
56 9 1 0 0 0 0
57 24 2 0 0 0 0
57 25 1 0 0 0 0
57 47 1 0 0 0 0
58 33 2 0 0 0 0
58 34 1 0 0 0 0
58 46 1 0 0 0 0
59 44 1 0 0 0 0
59 50 1 0 0 0 0
60 35 1 0 0 0 0
61 26 1 0 0 0 0
62 27 1 0 0 0 0
63 28 1 0 0 0 0
64 36 1 0 0 0 0
65 45 1 0 0 0 0
66 46 1 0 0 0 0
67 47 1 0 0 0 0
68 48 1 0 0 0 0
69 29 1 0 0 0 0
70 30 1 0 0 0 0
71 48 1 0 0 0 0
72 49 1 0 0 0 0
73 54 1 0 0 0 0
74 56 1 0 0 0 0
75 55 1 0 0 0 0
76 60 1 0 0 0 0
77 61 1 0 0 0 0
78 63 1 0 0 0 0
79 62 1 0 0 0 0
80 64 1 0 0 0 0
81 65 1 0 0 0 0
82 66 1 0 0 0 0
83 69 1 0 0 0 0
84 70 1 0 0 0 0
85 73 1 0 0 0 0
86 74 1 0 0 0 0
87 67 1 0 0 0 0
88 68 1 0 0 0 0
89 37 1 0 0 0 0
90 38 1 0 0 0 0
91 39 1 0 0 0 0
92 60 1 0 0 0 0
93 71 2 0 0 0 0
94 49 1 4 0 0 0
94 77 2 0 0 0 0
95 55 1 4 0 0 0
95 81 2 0 0 0 0
96 59 1 4 0 0 0
96 86 2 0 0 0 0
97 64 1 4 0 0 0
97 72 2 0 0 0 0
98 61 1 4 0 0 0
98 75 2 0 0 0 0
99 62 1 4 0 0 0
99 78 2 0 0 0 0
100 63 1 4 0 0 0
100 85 2 0 0 0 0
101 65 1 4 0 0 0
101 76 2 0 0 0 0
102 66 1 4 0 0 0
102 83 2 0 0 0 0
103 67 1 4 0 0 0
103 79 2 0 0 0 0
104 68 1 4 0 0 0
104 84 2 0 0 0 0
105 73 1 4 0 0 0
105 80 2 0 0 0 0
106 74 1 4 0 0 0
106 82 2 0 0 0 0
107 40 1 0 0 0 0
107 70 1 0 0 0 0
107 87 1 0 0 0 0
108 41 1 0 0 0 0
108 69 1 0 0 0 0
108 88 1 0 0 0 0
109 50 2 0 0 0 0
110 56 1 0 0 0 0
111 71 1 0 0 0 0
112 72 1 0 0 0 0
113 75 1 0 0 0 0
114 76 1 0 0 0 0
115 77 1 0 0 0 0
116 78 1 0 0 0 0
117 79 1 0 0 0 0
118 80 1 0 0 0 0
119 81 1 0 0 0 0
120 82 1 0 0 0 0
121 83 1 0 0 0 0
122 84 1 0 0 0 0
123 85 1 0 0 0 0
124 86 1 0 0 0 0
125 87 2 0 0 0 0
126 88 2 0 0 0 0
127 10 1 0 0 0 0
127 42 1 0 0 0 0
128 11 1 0 0 0 0
128 43 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0011370
> <DATABASE_NAME>
MIME
> <SMILES>
CCC(C)C(N=C(O)C(CCSC)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(C)N=C(O)C(CC(C)C)N=C(O)C(N)CCSC)C(O)=NC(CCCCN)C(O)=NC(CCCCN)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CC(O)=N)C(=O)N1CCCC1C(O)=NC(CC1=CC=C(C)C=C1)C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120)
> <INCHI_KEY>
GJEPXAJQTZPUNG-UHFFFAOYSA-N
> <FORMULA>
C88H144N20O18S2
> <MOLECULAR_WEIGHT>
1834.36
> <EXACT_MASS>
1833.040890225
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
272
> <JCHEM_AVERAGE_POLARIZABILITY>
200.9339670865676
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-[(6-amino-2-{[2-({2-[(2-{[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyhexylidene)amino]-N-[1-(2-{[1-(2-{[1-({2-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-(4-methylphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanimidic acid
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
9.160335713666665
> <ALOGPS_LOGS>
-4.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.2891447442760486
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.89569657058882
> <JCHEM_POLAR_SURFACE_AREA>
649.7500000000006
> <JCHEM_REFRACTIVITY>
502.7929999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.62e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(6-amino-2-{[2-({2-[(2-{[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyhexylidene)amino]-N-[1-(2-{[1-(2-{[1-({2-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-(4-methylphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f46ec1fc158>HEADER PROTEIN 15-MAY-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAY-21 0 HETATM 1 C UNK 0 12.288 19.219 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 36.283 40.152 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 34.301 41.937 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.289 -0.031 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 18.956 -0.031 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 33.986 25.642 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.050 20.465 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.289 7.669 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 28.673 37.679 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 28.292 2.279 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 12.288 9.979 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.622 18.449 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 25.630 20.774 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 26.661 21.918 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 24.124 21.094 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 21.624 7.669 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 18.574 20.910 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.622 21.529 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 22.957 6.899 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 19.050 19.445 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.288 20.759 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 25.996 27.576 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.236 27.012 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 26.185 23.383 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 23.648 22.559 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 21.624 9.209 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 19.605 22.054 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.955 20.759 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 27.329 28.346 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.556 28.519 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 34.541 28.251 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 32.004 27.427 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 34.065 29.716 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 31.528 28.892 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 24.291 3.049 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 13.622 13.829 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.957 5.359 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.020 18.301 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.954 21.529 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 19.570 26.242 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 24.851 28.606 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 25.625 2.279 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 13.622 12.289 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 33.747 39.328 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 17.623 2.279 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 32.083 31.501 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 24.203 25.168 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 22.398 32.681 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 18.956 13.829 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 31.764 41.113 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 34.777 40.472 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 17.623 0.739 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.510 27.107 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 14.955 19.219 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.623 6.899 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 29.149 36.215 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 24.678 23.703 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 32.559 30.036 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 32.240 39.648 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 22.957 2.279 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 20.290 9.979 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 19.129 23.519 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 16.289 21.529 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 14.955 14.599 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 18.956 3.049 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 30.576 31.821 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.696 25.488 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 23.168 31.347 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 27.009 29.852 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 20.088 28.679 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 20.858 32.681 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 17.623 14.599 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 16.289 18.449 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 30.655 35.895 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 18.956 7.669 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 21.624 3.049 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 20.290 11.519 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 16.289 23.069 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 20.159 24.664 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 14.955 16.139 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 18.956 4.589 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 30.101 33.286 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 28.040 30.997 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 20.858 30.013 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 17.623 19.219 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 31.686 37.039 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 22.220 26.952 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 24.708 31.347 0.000 0.00 0.00 C+0 HETATM 89 N UNK 0 24.291 4.589 0.000 0.00 0.00 N+0 HETATM 90 N UNK 0 18.496 16.836 0.000 0.00 0.00 N+0 HETATM 91 N UNK 0 9.621 20.759 0.000 0.00 0.00 N+0 HETATM 92 N UNK 0 22.957 0.739 0.000 0.00 0.00 N+0 HETATM 93 N UNK 0 20.088 31.347 0.000 0.00 0.00 N+0 HETATM 94 N UNK 0 18.956 12.289 0.000 0.00 0.00 N+0 HETATM 95 N UNK 0 17.623 5.359 0.000 0.00 0.00 N+0 HETATM 96 N UNK 0 31.210 38.504 0.000 0.00 0.00 N+0 HETATM 97 N UNK 0 16.289 13.829 0.000 0.00 0.00 N+0 HETATM 98 N UNK 0 18.956 9.209 0.000 0.00 0.00 N+0 HETATM 99 N UNK 0 17.623 23.839 0.000 0.00 0.00 N+0 HETATM 100 N UNK 0 17.623 20.759 0.000 0.00 0.00 N+0 HETATM 101 N UNK 0 20.290 2.279 0.000 0.00 0.00 N+0 HETATM 102 N UNK 0 29.546 30.676 0.000 0.00 0.00 N+0 HETATM 103 N UNK 0 21.666 24.343 0.000 0.00 0.00 N+0 HETATM 104 N UNK 0 22.398 30.013 0.000 0.00 0.00 N+0 HETATM 105 N UNK 0 16.289 16.909 0.000 0.00 0.00 N+0 HETATM 106 N UNK 0 31.131 34.430 0.000 0.00 0.00 N+0 HETATM 107 N UNK 0 20.714 27.273 0.000 0.00 0.00 N+0 HETATM 108 N UNK 0 25.478 30.013 0.000 0.00 0.00 N+0 HETATM 109 O UNK 0 32.795 42.257 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 28.118 35.070 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 20.088 34.014 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 17.623 16.139 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 20.290 6.899 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 21.624 4.589 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 21.624 12.289 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 14.955 23.839 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 18.914 25.569 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 13.622 16.909 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 20.290 5.359 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 28.594 33.606 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 27.564 32.461 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 19.451 30.640 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 17.784 17.688 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 33.192 36.719 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 23.251 28.097 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 25.478 32.681 0.000 0.00 0.00 O+0 HETATM 127 S UNK 0 26.958 3.049 0.000 0.00 0.00 S+0 HETATM 128 S UNK 0 12.288 11.519 0.000 0.00 0.00 S+0 CONECT 1 12 CONECT 2 51 CONECT 3 51 CONECT 4 52 CONECT 5 52 CONECT 6 53 CONECT 7 54 CONECT 8 55 CONECT 9 56 CONECT 10 127 CONECT 11 128 CONECT 12 1 54 CONECT 13 14 15 CONECT 14 13 24 CONECT 15 13 25 CONECT 16 19 26 CONECT 17 20 27 CONECT 18 21 28 CONECT 19 16 37 CONECT 20 17 38 CONECT 21 18 39 CONECT 22 29 41 CONECT 23 30 40 CONECT 24 14 57 CONECT 25 15 57 CONECT 26 16 61 CONECT 27 17 62 CONECT 28 18 63 CONECT 29 22 69 CONECT 30 23 70 CONECT 31 33 53 CONECT 32 34 53 CONECT 33 31 58 CONECT 34 32 58 CONECT 35 42 60 CONECT 36 43 64 CONECT 37 19 89 CONECT 38 20 90 CONECT 39 21 91 CONECT 40 23 107 CONECT 41 22 108 CONECT 42 35 127 CONECT 43 36 128 CONECT 44 51 59 CONECT 45 52 65 CONECT 46 58 66 CONECT 47 57 67 CONECT 48 68 71 CONECT 49 72 94 CONECT 50 59 109 CONECT 51 2 3 44 CONECT 52 4 5 45 CONECT 53 6 31 32 CONECT 54 7 12 73 CONECT 55 8 75 95 CONECT 56 9 74 110 CONECT 57 24 25 47 CONECT 58 33 34 46 CONECT 59 44 50 96 CONECT 60 35 76 92 CONECT 61 26 77 98 CONECT 62 27 79 99 CONECT 63 28 78 100 CONECT 64 36 80 97 CONECT 65 45 81 101 CONECT 66 46 82 102 CONECT 67 47 87 103 CONECT 68 48 88 104 CONECT 69 29 83 108 CONECT 70 30 84 107 CONECT 71 48 93 111 CONECT 72 49 97 112 CONECT 73 54 85 105 CONECT 74 56 86 106 CONECT 75 55 98 113 CONECT 76 60 101 114 CONECT 77 61 94 115 CONECT 78 63 99 116 CONECT 79 62 103 117 CONECT 80 64 105 118 CONECT 81 65 95 119 CONECT 82 66 106 120 CONECT 83 69 102 121 CONECT 84 70 104 122 CONECT 85 73 100 123 CONECT 86 74 96 124 CONECT 87 67 107 125 CONECT 88 68 108 126 CONECT 89 37 CONECT 90 38 CONECT 91 39 CONECT 92 60 CONECT 93 71 CONECT 94 49 77 CONECT 95 55 81 CONECT 96 59 86 CONECT 97 64 72 CONECT 98 61 75 CONECT 99 62 78 CONECT 100 63 85 CONECT 101 65 76 CONECT 102 66 83 CONECT 103 67 79 CONECT 104 68 84 CONECT 105 73 80 CONECT 106 74 82 CONECT 107 40 70 87 CONECT 108 41 69 88 CONECT 109 50 CONECT 110 56 CONECT 111 71 CONECT 112 72 CONECT 113 75 CONECT 114 76 CONECT 115 77 CONECT 116 78 CONECT 117 79 CONECT 118 80 CONECT 119 81 CONECT 120 82 CONECT 121 83 CONECT 122 84 CONECT 123 85 CONECT 124 86 CONECT 125 87 CONECT 126 88 CONECT 127 10 42 CONECT 128 11 43 MASTER 0 0 0 0 0 0 0 0 128 0 262 0 END SMILES for #<Metabolite:0x00007f46ec1fc158>CCC(C)C(N=C(O)C(CCSC)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(C)N=C(O)C(CC(C)C)N=C(O)C(N)CCSC)C(O)=NC(CCCCN)C(O)=NC(CCCCN)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CC(O)=N)C(=O)N1CCCC1C(O)=NC(CC1=CC=C(C)C=C1)C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C=O INCHI for #<Metabolite:0x00007f46ec1fc158>InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120) 3D Structure for #<Metabolite:0x00007f46ec1fc158> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C88H144N20O18S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1834.36 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1833.040890225 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-amino-2-[(6-amino-2-{[2-({2-[(2-{[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyhexylidene)amino]-N-[1-(2-{[1-(2-{[1-({2-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-(4-methylphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-amino-2-[(6-amino-2-{[2-({2-[(2-{[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyhexylidene)amino]-N-[1-(2-{[1-(2-{[1-({2-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-(4-methylphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(N=C(O)C(CCSC)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(C)N=C(O)C(CC(C)C)N=C(O)C(N)CCSC)C(O)=NC(CCCCN)C(O)=NC(CCCCN)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CC(O)=N)C(=O)N1CCCC1C(O)=NC(CC1=CC=C(C)C=C1)C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GJEPXAJQTZPUNG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 78444182 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586139 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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