Showing metabocard for Neoatroviridin B (MMDBc0006485)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-14 23:40:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 06:25:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MiMeDB ID | MMDBc0006485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neoatroviridin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neoatroviridin B belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review a significant number of articles have been published on Neoatroviridin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x000055b76e056100>
Mrv1652305152101402D
123123 0 0 0 0 999 V2000
6.6022 16.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4134 9.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1126 23.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7536 23.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7390 16.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4419 15.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1253 19.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 19.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 8.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 9.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 17.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 23.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8246 22.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9996 21.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7141 11.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5391 10.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9667 12.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1417 11.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9187 17.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2617 18.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7876 16.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1306 17.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3489 12.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7779 11.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6647 15.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1279 10.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0147 15.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0009 10.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5704 12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5704 13.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6693 18.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4108 13.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8623 18.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6963 13.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7858 12.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8155 22.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3800 16.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 18.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 9.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 20.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2700 11.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4565 21.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5606 22.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1870 16.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 19.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 9.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 18.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 23.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2635 21.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2213 19.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1253 13.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8280 15.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 17.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 10.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7858 13.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3103 18.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 13.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 19.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9845 10.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 17.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9664 20.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 13.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0210 16.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 10.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 17.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5309 14.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1266 21.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8410 11.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 11.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2832 18.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1521 17.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 15.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8259 11.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4759 13.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 22.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1266 10.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 12.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0902 18.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9591 17.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0634 12.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 15.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4134 10.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5652 17.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 12.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1266 20.8012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5555 10.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 19.1512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5184 20.6751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 18.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0829 15.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0283 19.1059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1253 14.6137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 10.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 22.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6989 11.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 12.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 10.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7661 16.8506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 16.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8972 17.9782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6509 11.6157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3009 13.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2016 22.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 23.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5033 18.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 13.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1266 19.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9845 10.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 17.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1594 20.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 13.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4690 15.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 11.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 16.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7239 14.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8410 22.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8410 12.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 12.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7312 17.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6001 16.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 14.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4134 12.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0634 13.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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77 18 1 0 0 0 0
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78 20 1 0 0 0 0
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79 22 1 0 0 0 0
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81 27 1 0 0 0 0
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91 50 1 4 0 0 0
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118 69 1 0 0 0 0
119 70 1 0 0 0 0
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122 73 1 0 0 0 0
123 74 2 0 0 0 0
M END
3D SDF for #<Metabolite:0x000055b76e056100>
Mrv1652305152101402D
123123 0 0 0 0 999 V2000
6.6022 16.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4134 9.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1126 23.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7536 23.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7390 16.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4419 15.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1253 19.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 19.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 8.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 9.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 17.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 23.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8246 22.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9996 21.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7141 11.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5391 10.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9667 12.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1417 11.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9187 17.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2617 18.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7876 16.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1306 17.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3489 12.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7779 11.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6647 15.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1279 10.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0147 15.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0009 10.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5704 12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5704 13.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6693 18.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4108 13.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8623 18.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6963 13.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7858 12.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8155 22.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3800 16.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 18.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 9.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 20.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2700 11.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4565 21.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5606 22.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1870 16.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 19.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 9.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 18.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 23.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2635 21.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2213 19.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1253 13.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8280 15.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 17.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 10.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7858 13.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3103 18.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 13.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 19.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9845 10.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 17.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9664 20.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 13.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0210 16.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 10.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 17.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5309 14.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1266 21.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8410 11.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 11.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2832 18.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1521 17.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 15.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8259 11.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4759 13.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 22.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1266 10.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 12.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0902 18.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9591 17.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0634 12.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 15.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4134 10.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5652 17.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 12.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1266 20.8012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5555 10.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 19.1512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5184 20.6751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 18.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0829 15.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0283 19.1059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1253 14.6137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 10.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 22.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6989 11.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 12.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 10.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7661 16.8506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 16.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8972 17.9782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6509 11.6157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3009 13.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2016 22.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4121 23.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5033 18.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 13.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1266 19.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9845 10.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 17.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1594 20.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 13.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4690 15.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 11.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 16.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7239 14.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8410 22.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8410 12.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 12.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7312 17.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6001 16.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 14.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4134 12.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0634 13.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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43 36 1 0 0 0 0
44 5 1 0 0 0 0
44 6 1 0 0 0 0
44 37 1 0 0 0 0
45 7 1 0 0 0 0
45 8 1 0 0 0 0
45 38 1 0 0 0 0
46 9 1 0 0 0 0
46 10 1 0 0 0 0
46 39 1 0 0 0 0
47 11 1 0 0 0 0
48 12 1 0 0 0 0
49 36 1 0 0 0 0
49 42 1 0 0 0 0
50 31 1 0 0 0 0
51 32 1 0 0 0 0
52 37 1 0 0 0 0
53 38 1 0 0 0 0
54 39 1 0 0 0 0
55 30 1 0 0 0 0
56 33 1 0 0 0 0
57 34 1 0 0 0 0
58 40 1 0 0 0 0
59 41 1 0 0 0 0
60 47 1 0 0 0 0
61 50 1 0 0 0 0
62 51 1 0 0 0 0
63 52 1 0 0 0 0
64 54 1 0 0 0 0
65 53 1 0 0 0 0
66 55 1 0 0 0 0
75 13 1 0 0 0 0
75 14 1 0 0 0 0
75 67 1 0 0 0 0
76 15 1 0 0 0 0
76 16 1 0 0 0 0
76 68 1 0 0 0 0
77 17 1 0 0 0 0
77 18 1 0 0 0 0
77 69 1 0 0 0 0
78 19 1 0 0 0 0
78 20 1 0 0 0 0
78 70 1 0 0 0 0
79 21 1 0 0 0 0
79 22 1 0 0 0 0
79 71 1 0 0 0 0
80 23 1 0 0 0 0
80 24 1 0 0 0 0
80 74 1 0 0 0 0
81 25 1 0 0 0 0
81 27 1 0 0 0 0
81 72 1 0 0 0 0
82 26 1 0 0 0 0
82 28 1 0 0 0 0
82 73 1 0 0 0 0
83 56 2 0 0 0 0
84 57 2 0 0 0 0
85 40 1 4 0 0 0
85 67 2 0 0 0 0
86 41 1 4 0 0 0
86 68 2 0 0 0 0
87 47 1 4 0 0 0
87 58 2 0 0 0 0
88 49 1 4 0 0 0
88 61 2 0 0 0 0
89 53 1 4 0 0 0
89 60 2 0 0 0 0
90 52 1 4 0 0 0
90 66 2 0 0 0 0
91 50 1 4 0 0 0
91 70 2 0 0 0 0
92 51 1 4 0 0 0
92 72 2 0 0 0 0
93 54 1 4 0 0 0
93 69 2 0 0 0 0
94 48 2 0 0 0 0
94 75 1 4 0 0 0
95 59 2 0 0 0 0
95 82 1 4 0 0 0
96 62 2 0 0 0 0
96 77 1 4 0 0 0
97 64 2 0 0 0 0
97 76 1 4 0 0 0
98 63 2 0 0 0 0
98 79 1 4 0 0 0
99 65 2 0 0 0 0
99 81 1 4 0 0 0
100 71 2 0 0 0 0
100 78 1 4 0 0 0
101 73 2 0 0 0 0
101 80 1 4 0 0 0
102 35 1 0 0 0 0
102 55 1 0 0 0 0
102 74 1 0 0 0 0
103 42 1 0 0 0 0
104 48 1 0 0 0 0
105 56 1 0 0 0 0
106 57 1 0 0 0 0
107 58 1 0 0 0 0
108 59 1 0 0 0 0
109 60 1 0 0 0 0
110 61 1 0 0 0 0
111 62 1 0 0 0 0
112 63 1 0 0 0 0
113 64 1 0 0 0 0
114 65 1 0 0 0 0
115 66 1 0 0 0 0
116 67 1 0 0 0 0
117 68 1 0 0 0 0
118 69 1 0 0 0 0
119 70 1 0 0 0 0
120 71 1 0 0 0 0
121 72 1 0 0 0 0
122 73 1 0 0 0 0
123 74 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006485
> <DATABASE_NAME>
MIME
> <SMILES>
CCC(C)(N=C(O)CN=C(O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(CC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C(O)C(C)(C)N=C(C)O)C(O)=NC(C)(C)C(=O)N1CCCC1C(O)=NC(CC(C)C)C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C82H144N20O21/c1-27-81(25,99-65(114)53(38-45(7)8)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)92-51(32-34-57(84)106)62(111)96-77(17,18)69(118)93-54(39-46(9)10)64(113)97-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-52(37-44(5)6)63(112)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,121)(H,93,118)(H,94,104)(H,95,108)(H,96,111)(H,97,113)(H,98,112)(H,99,114)(H,100,120)(H,101,122)
> <INCHI_KEY>
KHLMTTNTKUDZDO-UHFFFAOYSA-N
> <FORMULA>
C82H144N20O21
> <MOLECULAR_WEIGHT>
1746.173
> <EXACT_MASS>
1745.081491737
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_ATOM_COUNT>
267
> <JCHEM_AVERAGE_POLARIZABILITY>
188.6259372635888
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid
> <ALOGPS_LOGP>
2.34
> <JCHEM_LOGP>
11.710079167666667
> <ALOGPS_LOGS>
-4.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7
> <JCHEM_PKA>
3.2252530538582183
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.839495730856854
> <JCHEM_POLAR_SURFACE_AREA>
682.7300000000005
> <JCHEM_REFRACTIVITY>
480.2468999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x000055b76e056100>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 12.324 30.923 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 30.638 17.682 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 28.210 43.812 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 25.673 42.987 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 40.579 31.638 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 40.025 29.029 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.301 36.519 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.968 36.519 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 17.302 15.729 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 15.968 18.039 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 21.303 33.439 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 18.635 44.219 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 22.073 42.473 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.533 39.805 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 21.866 21.683 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 23.406 19.015 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.738 23.993 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 15.198 21.325 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 29.715 32.373 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 30.355 35.386 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 33.203 30.268 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 33.844 33.281 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 32.385 23.786 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 35.052 22.246 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.174 29.589 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 31.972 19.579 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.094 29.589 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 29.868 19.015 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 38.398 23.580 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 38.398 25.120 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 25.516 34.840 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.967 24.969 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 24.010 35.160 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.633 25.739 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 36.934 23.104 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 27.656 41.203 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 38.043 30.814 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 14.634 34.209 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 18.635 18.039 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.303 38.059 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.637 21.119 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 25.119 40.378 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 27.180 42.667 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 39.549 30.494 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 14.634 35.749 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.302 17.269 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 19.969 34.209 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 19.969 43.449 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 26.625 40.058 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 26.546 35.985 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 13.301 25.739 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 37.012 29.670 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 15.968 33.439 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 18.635 19.579 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 36.934 25.596 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.979 34.016 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.299 24.969 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 21.303 36.519 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 27.971 20.349 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 18.635 33.439 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 26.071 37.449 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 14.634 24.969 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 35.506 29.990 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 19.969 20.349 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 15.968 31.899 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 36.458 27.060 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.636 40.369 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 23.970 21.119 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 17.302 21.889 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 28.529 34.200 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 32.017 32.095 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 14.634 28.049 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 31.408 21.683 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 34.488 24.350 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 21.303 41.139 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 22.636 20.349 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 15.968 22.659 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 30.035 33.880 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 33.524 31.775 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 33.718 23.016 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 14.634 29.589 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 30.638 20.349 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 23.455 32.551 0.000 0.00 0.00 N+0 HETATM 84 N UNK 0 9.299 23.429 0.000 0.00 0.00 N+0 HETATM 85 N UNK 0 22.636 38.829 0.000 0.00 0.00 N+0 HETATM 86 N UNK 0 25.304 20.349 0.000 0.00 0.00 N+0 HETATM 87 N UNK 0 19.969 35.749 0.000 0.00 0.00 N+0 HETATM 88 N UNK 0 27.101 38.594 0.000 0.00 0.00 N+0 HETATM 89 N UNK 0 17.302 34.209 0.000 0.00 0.00 N+0 HETATM 90 N UNK 0 37.488 28.205 0.000 0.00 0.00 N+0 HETATM 91 N UNK 0 28.053 35.664 0.000 0.00 0.00 N+0 HETATM 92 N UNK 0 13.301 27.279 0.000 0.00 0.00 N+0 HETATM 93 N UNK 0 17.302 20.349 0.000 0.00 0.00 N+0 HETATM 94 N UNK 0 19.969 41.909 0.000 0.00 0.00 N+0 HETATM 95 N UNK 0 29.305 21.119 0.000 0.00 0.00 N+0 HETATM 96 N UNK 0 14.634 23.429 0.000 0.00 0.00 N+0 HETATM 97 N UNK 0 21.303 19.579 0.000 0.00 0.00 N+0 HETATM 98 N UNK 0 35.030 31.454 0.000 0.00 0.00 N+0 HETATM 99 N UNK 0 14.634 31.129 0.000 0.00 0.00 N+0 HETATM 100 N UNK 0 31.541 33.559 0.000 0.00 0.00 N+0 HETATM 101 N UNK 0 32.948 21.683 0.000 0.00 0.00 N+0 HETATM 102 N UNK 0 36.028 24.350 0.000 0.00 0.00 N+0 HETATM 103 O UNK 0 24.643 41.843 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 21.303 44.219 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 21.473 34.336 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 7.966 25.739 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 22.636 35.749 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 27.971 18.809 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 18.635 31.899 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 24.564 37.769 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 15.968 25.739 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 34.475 28.845 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 19.969 21.889 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 17.302 31.129 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 34.951 27.381 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 23.970 41.139 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 23.970 22.659 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 18.635 22.659 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 27.498 33.055 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 30.987 30.950 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 15.968 27.279 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 30.638 23.016 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 33.718 25.684 0.000 0.00 0.00 O+0 CONECT 1 27 CONECT 2 28 CONECT 3 43 CONECT 4 43 CONECT 5 44 CONECT 6 44 CONECT 7 45 CONECT 8 45 CONECT 9 46 CONECT 10 46 CONECT 11 47 CONECT 12 48 CONECT 13 75 CONECT 14 75 CONECT 15 76 CONECT 16 76 CONECT 17 77 CONECT 18 77 CONECT 19 78 CONECT 20 78 CONECT 21 79 CONECT 22 79 CONECT 23 80 CONECT 24 80 CONECT 25 81 CONECT 26 82 CONECT 27 1 81 CONECT 28 2 82 CONECT 29 30 35 CONECT 30 29 55 CONECT 31 33 50 CONECT 32 34 51 CONECT 33 31 56 CONECT 34 32 57 CONECT 35 29 102 CONECT 36 43 49 CONECT 37 44 52 CONECT 38 45 53 CONECT 39 46 54 CONECT 40 58 85 CONECT 41 59 86 CONECT 42 49 103 CONECT 43 3 4 36 CONECT 44 5 6 37 CONECT 45 7 8 38 CONECT 46 9 10 39 CONECT 47 11 60 87 CONECT 48 12 94 104 CONECT 49 36 42 88 CONECT 50 31 61 91 CONECT 51 32 62 92 CONECT 52 37 63 90 CONECT 53 38 65 89 CONECT 54 39 64 93 CONECT 55 30 66 102 CONECT 56 33 83 105 CONECT 57 34 84 106 CONECT 58 40 87 107 CONECT 59 41 95 108 CONECT 60 47 89 109 CONECT 61 50 88 110 CONECT 62 51 96 111 CONECT 63 52 98 112 CONECT 64 54 97 113 CONECT 65 53 99 114 CONECT 66 55 90 115 CONECT 67 75 85 116 CONECT 68 76 86 117 CONECT 69 77 93 118 CONECT 70 78 91 119 CONECT 71 79 100 120 CONECT 72 81 92 121 CONECT 73 82 101 122 CONECT 74 80 102 123 CONECT 75 13 14 67 94 CONECT 76 15 16 68 97 CONECT 77 17 18 69 96 CONECT 78 19 20 70 100 CONECT 79 21 22 71 98 CONECT 80 23 24 74 101 CONECT 81 25 27 72 99 CONECT 82 26 28 73 95 CONECT 83 56 CONECT 84 57 CONECT 85 40 67 CONECT 86 41 68 CONECT 87 47 58 CONECT 88 49 61 CONECT 89 53 60 CONECT 90 52 66 CONECT 91 50 70 CONECT 92 51 72 CONECT 93 54 69 CONECT 94 48 75 CONECT 95 59 82 CONECT 96 62 77 CONECT 97 64 76 CONECT 98 63 79 CONECT 99 65 81 CONECT 100 71 78 CONECT 101 73 80 CONECT 102 35 55 74 CONECT 103 42 CONECT 104 48 CONECT 105 56 CONECT 106 57 CONECT 107 58 CONECT 108 59 CONECT 109 60 CONECT 110 61 CONECT 111 62 CONECT 112 63 CONECT 113 64 CONECT 114 65 CONECT 115 66 CONECT 116 67 CONECT 117 68 CONECT 118 69 CONECT 119 70 CONECT 120 71 CONECT 121 72 CONECT 122 73 CONECT 123 74 MASTER 0 0 0 0 0 0 0 0 123 0 246 0 END SMILES for #<Metabolite:0x000055b76e056100>CCC(C)(N=C(O)CN=C(O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(CC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C(O)C(C)(C)N=C(C)O)C(O)=NC(C)(C)C(=O)N1CCCC1C(O)=NC(CC(C)C)C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC(C)C INCHI for #<Metabolite:0x000055b76e056100>InChI=1S/C82H144N20O21/c1-27-81(25,99-65(114)53(38-45(7)8)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)92-51(32-34-57(84)106)62(111)96-77(17,18)69(118)93-54(39-46(9)10)64(113)97-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-52(37-44(5)6)63(112)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,121)(H,93,118)(H,94,104)(H,95,108)(H,96,111)(H,97,113)(H,98,112)(H,99,114)(H,100,120)(H,101,122) 3D Structure for #<Metabolite:0x000055b76e056100> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C82H144N20O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1746.173 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1745.081491737 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(N=C(O)CN=C(O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(CC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C(O)C(C)(C)N=C(C)O)C(O)=NC(C)(C)C(=O)N1CCCC1C(O)=NC(CC(C)C)C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H144N20O21/c1-27-81(25,99-65(114)53(38-45(7)8)89-60(109)47(11)87-58(107)40-85-67(116)75(13,14)94-48(12)104)72(121)92-51(32-34-57(84)106)62(111)96-77(17,18)69(118)93-54(39-46(9)10)64(113)97-76(15,16)68(117)86-41-59(108)95-82(26,28-2)73(122)101-80(23,24)74(123)102-35-29-30-55(102)66(115)90-52(37-44(5)6)63(112)98-79(21,22)71(120)100-78(19,20)70(119)91-50(31-33-56(83)105)61(110)88-49(42-103)36-43(3)4/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,115)(H,91,119)(H,92,121)(H,93,118)(H,94,104)(H,95,108)(H,96,111)(H,97,113)(H,98,112)(H,99,114)(H,100,120)(H,101,122) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KHLMTTNTKUDZDO-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 | 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Proteins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | C00015056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444640 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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