Showing metabocard for Neoatroviridin A (MMDBc0017248)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 07:41:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 06:42:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MiMeDB ID | MMDBc0017248 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neoatroviridin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neoatroviridin A 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 very few articles have been published on Neoatroviridin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x000055b76e0bca40>
Mrv1652305152109412D
122122 0 0 0 0 999 V2000
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
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
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
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
8.6647 15.8512 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
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
17.1279 10.4887 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
7.8397 18.3262 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
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
7.8397 19.1512 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
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
8.5542 17.9137 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
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
8.5542 17.0887 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
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
7.8397 15.0262 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
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
7.8397 15.8512 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
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
7.8397 16.6762 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
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
9.2687 16.6762 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
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
8.5542 14.6137 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
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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121 72 1 0 0 0 0
122 73 2 0 0 0 0
M END
3D SDF for #<Metabolite:0x000055b76e0bca40>
Mrv1652305152109412D
122122 0 0 0 0 999 V2000
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
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
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
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
8.6647 15.8512 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
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
17.1279 10.4887 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
7.8397 18.3262 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
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
7.8397 19.1512 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
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
8.5542 17.9137 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
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
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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
8.5542 17.0887 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
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
7.8397 15.0262 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
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
7.8397 15.8512 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
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
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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
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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
7.8397 16.6762 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
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
9.2687 16.6762 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
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
8.5542 14.6137 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
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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45 9 1 0 0 0 0
45 38 1 0 0 0 0
46 10 1 0 0 0 0
47 11 1 0 0 0 0
48 35 1 0 0 0 0
48 41 1 0 0 0 0
49 30 1 0 0 0 0
50 31 1 0 0 0 0
51 36 1 0 0 0 0
52 37 1 0 0 0 0
53 38 1 0 0 0 0
54 29 1 0 0 0 0
55 32 1 0 0 0 0
56 33 1 0 0 0 0
57 39 1 0 0 0 0
58 40 1 0 0 0 0
59 46 1 0 0 0 0
60 49 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 53 1 0 0 0 0
65 54 1 0 0 0 0
74 12 1 0 0 0 0
74 13 1 0 0 0 0
74 66 1 0 0 0 0
75 14 1 0 0 0 0
75 15 1 0 0 0 0
75 67 1 0 0 0 0
76 16 1 0 0 0 0
76 17 1 0 0 0 0
76 68 1 0 0 0 0
77 18 1 0 0 0 0
77 19 1 0 0 0 0
77 69 1 0 0 0 0
78 20 1 0 0 0 0
78 21 1 0 0 0 0
78 70 1 0 0 0 0
79 22 1 0 0 0 0
79 23 1 0 0 0 0
79 71 1 0 0 0 0
80 24 1 0 0 0 0
80 25 1 0 0 0 0
80 73 1 0 0 0 0
81 26 1 0 0 0 0
81 27 1 0 0 0 0
81 72 1 0 0 0 0
82 55 2 0 0 0 0
83 56 2 0 0 0 0
84 39 1 4 0 0 0
84 66 2 0 0 0 0
85 40 1 4 0 0 0
85 67 2 0 0 0 0
86 46 1 4 0 0 0
86 57 2 0 0 0 0
87 48 1 4 0 0 0
87 60 2 0 0 0 0
88 51 1 4 0 0 0
88 59 2 0 0 0 0
89 52 1 4 0 0 0
89 65 2 0 0 0 0
90 49 1 4 0 0 0
90 70 2 0 0 0 0
91 50 1 4 0 0 0
91 68 2 0 0 0 0
92 53 1 4 0 0 0
92 69 2 0 0 0 0
93 47 2 0 0 0 0
93 74 1 4 0 0 0
94 58 2 0 0 0 0
94 81 1 4 0 0 0
95 61 2 0 0 0 0
95 77 1 4 0 0 0
96 64 2 0 0 0 0
96 75 1 4 0 0 0
97 62 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 71 2 0 0 0 0
99 78 1 4 0 0 0
100 72 2 0 0 0 0
100 80 1 4 0 0 0
101 34 1 0 0 0 0
101 54 1 0 0 0 0
101 73 1 0 0 0 0
102 41 1 0 0 0 0
103 47 1 0 0 0 0
104 55 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 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0017248
> <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)(C)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/C81H142N20O21/c1-27-81(26,72(121)100-80(24,25)73(122)101-34-28-29-54(101)65(114)89-52(37-44(6)7)63(112)98-79(22,23)71(120)99-78(20,21)70(119)90-49(30-32-55(82)104)60(109)87-48(41-102)35-42(2)3)94-58(107)40-85-67(116)75(14,15)96-64(113)53(38-45(8)9)92-69(118)77(18,19)95-61(110)50(31-33-56(83)105)91-68(117)76(16,17)97-62(111)51(36-43(4)5)88-59(108)46(10)86-57(106)39-84-66(115)74(12,13)93-47(11)103/h42-46,48-54,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,114)(H,90,119)(H,91,117)(H,92,118)(H,93,103)(H,94,107)(H,95,110)(H,96,113)(H,97,111)(H,98,112)(H,99,120)(H,100,121)
> <INCHI_KEY>
JMKOYBUMBDANCQ-UHFFFAOYSA-N
> <FORMULA>
C81H142N20O21
> <MOLECULAR_WEIGHT>
1732.146
> <EXACT_MASS>
1731.065841672
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_ATOM_COUNT>
264
> <JCHEM_AVERAGE_POLARIZABILITY>
184.7045070215277
> <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-methylpropylidene]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>
2.27
> <JCHEM_LOGP>
11.187556772666667
> <ALOGPS_LOGS>
-4.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
3.215688521581789
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8360752721703726
> <JCHEM_POLAR_SURFACE_AREA>
682.7300000000005
> <JCHEM_REFRACTIVITY>
475.72289999999975
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.10e-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-methylpropylidene]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:0x000055b76e0bca40>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 30.638 17.682 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 28.210 43.812 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 25.673 42.987 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.301 36.519 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.968 36.519 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 40.579 31.638 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 40.025 29.029 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 17.302 15.729 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.968 18.039 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 21.303 33.439 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 18.635 44.219 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 22.073 42.473 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 20.533 39.805 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 21.866 21.683 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 23.406 19.015 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.174 29.589 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.094 29.589 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.738 23.993 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 15.198 21.325 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 29.715 32.373 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 30.355 35.386 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 33.203 30.268 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 33.844 33.281 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 32.385 23.786 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 35.052 22.246 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 29.868 19.015 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 38.398 23.580 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 38.398 25.120 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 25.516 34.840 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 11.967 24.969 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 24.010 35.160 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.633 25.739 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.934 23.104 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 27.656 41.203 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 14.634 34.209 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 18.635 18.039 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.303 38.059 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 26.637 21.119 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 25.119 40.378 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 27.180 42.667 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 14.634 35.749 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 17.302 17.269 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 19.969 34.209 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 19.969 43.449 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 26.625 40.058 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 26.546 35.985 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.301 25.739 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.968 33.439 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 18.635 19.579 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 36.934 25.596 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 22.979 34.016 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.299 24.969 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 21.303 36.519 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 27.971 20.349 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 18.635 33.439 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 26.071 37.449 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 14.634 24.969 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 15.968 31.899 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 36.458 27.060 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 22.636 40.369 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 23.970 21.119 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 14.634 28.049 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 31.408 21.683 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 34.488 24.350 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 21.303 41.139 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 22.636 20.349 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 14.634 29.589 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 30.638 20.349 0.000 0.00 0.00 C+0 HETATM 82 N UNK 0 23.455 32.551 0.000 0.00 0.00 N+0 HETATM 83 N UNK 0 9.299 23.429 0.000 0.00 0.00 N+0 HETATM 84 N UNK 0 22.636 38.829 0.000 0.00 0.00 N+0 HETATM 85 N UNK 0 25.304 20.349 0.000 0.00 0.00 N+0 HETATM 86 N UNK 0 19.969 35.749 0.000 0.00 0.00 N+0 HETATM 87 N UNK 0 27.101 38.594 0.000 0.00 0.00 N+0 HETATM 88 N UNK 0 17.302 34.209 0.000 0.00 0.00 N+0 HETATM 89 N UNK 0 37.488 28.205 0.000 0.00 0.00 N+0 HETATM 90 N UNK 0 28.053 35.664 0.000 0.00 0.00 N+0 HETATM 91 N UNK 0 13.301 27.279 0.000 0.00 0.00 N+0 HETATM 92 N UNK 0 17.302 20.349 0.000 0.00 0.00 N+0 HETATM 93 N UNK 0 19.969 41.909 0.000 0.00 0.00 N+0 HETATM 94 N UNK 0 29.305 21.119 0.000 0.00 0.00 N+0 HETATM 95 N UNK 0 14.634 23.429 0.000 0.00 0.00 N+0 HETATM 96 N UNK 0 21.303 19.579 0.000 0.00 0.00 N+0 HETATM 97 N UNK 0 14.634 31.129 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 31.541 33.559 0.000 0.00 0.00 N+0 HETATM 100 N UNK 0 32.948 21.683 0.000 0.00 0.00 N+0 HETATM 101 N UNK 0 36.028 24.350 0.000 0.00 0.00 N+0 HETATM 102 O UNK 0 24.643 41.843 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 21.303 44.219 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 21.473 34.336 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 7.966 25.739 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 22.636 35.749 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 27.971 18.809 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 18.635 31.899 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 24.564 37.769 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 15.968 25.739 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 17.302 31.129 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 34.951 27.381 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 23.970 41.139 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 23.970 22.659 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 15.968 27.279 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 30.638 23.016 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 33.718 25.684 0.000 0.00 0.00 O+0 CONECT 1 27 CONECT 2 42 CONECT 3 42 CONECT 4 43 CONECT 5 43 CONECT 6 44 CONECT 7 44 CONECT 8 45 CONECT 9 45 CONECT 10 46 CONECT 11 47 CONECT 12 74 CONECT 13 74 CONECT 14 75 CONECT 15 75 CONECT 16 76 CONECT 17 76 CONECT 18 77 CONECT 19 77 CONECT 20 78 CONECT 21 78 CONECT 22 79 CONECT 23 79 CONECT 24 80 CONECT 25 80 CONECT 26 81 CONECT 27 1 81 CONECT 28 29 34 CONECT 29 28 54 CONECT 30 32 49 CONECT 31 33 50 CONECT 32 30 55 CONECT 33 31 56 CONECT 34 28 101 CONECT 35 42 48 CONECT 36 43 51 CONECT 37 44 52 CONECT 38 45 53 CONECT 39 57 84 CONECT 40 58 85 CONECT 41 48 102 CONECT 42 2 3 35 CONECT 43 4 5 36 CONECT 44 6 7 37 CONECT 45 8 9 38 CONECT 46 10 59 86 CONECT 47 11 93 103 CONECT 48 35 41 87 CONECT 49 30 60 90 CONECT 50 31 61 91 CONECT 51 36 62 88 CONECT 52 37 63 89 CONECT 53 38 64 92 CONECT 54 29 65 101 CONECT 55 32 82 104 CONECT 56 33 83 105 CONECT 57 39 86 106 CONECT 58 40 94 107 CONECT 59 46 88 108 CONECT 60 49 87 109 CONECT 61 50 95 110 CONECT 62 51 97 111 CONECT 63 52 98 112 CONECT 64 53 96 113 CONECT 65 54 89 114 CONECT 66 74 84 115 CONECT 67 75 85 116 CONECT 68 76 91 117 CONECT 69 77 92 118 CONECT 70 78 90 119 CONECT 71 79 99 120 CONECT 72 81 100 121 CONECT 73 80 101 122 CONECT 74 12 13 66 93 CONECT 75 14 15 67 96 CONECT 76 16 17 68 97 CONECT 77 18 19 69 95 CONECT 78 20 21 70 99 CONECT 79 22 23 71 98 CONECT 80 24 25 73 100 CONECT 81 26 27 72 94 CONECT 82 55 CONECT 83 56 CONECT 84 39 66 CONECT 85 40 67 CONECT 86 46 57 CONECT 87 48 60 CONECT 88 51 59 CONECT 89 52 65 CONECT 90 49 70 CONECT 91 50 68 CONECT 92 53 69 CONECT 93 47 74 CONECT 94 58 81 CONECT 95 61 77 CONECT 96 64 75 CONECT 97 62 76 CONECT 98 63 79 CONECT 99 71 78 CONECT 100 72 80 CONECT 101 34 54 73 CONECT 102 41 CONECT 103 47 CONECT 104 55 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 MASTER 0 0 0 0 0 0 0 0 122 0 244 0 END SMILES for #<Metabolite:0x000055b76e0bca40>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)(C)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:0x000055b76e0bca40>InChI=1S/C81H142N20O21/c1-27-81(26,72(121)100-80(24,25)73(122)101-34-28-29-54(101)65(114)89-52(37-44(6)7)63(112)98-79(22,23)71(120)99-78(20,21)70(119)90-49(30-32-55(82)104)60(109)87-48(41-102)35-42(2)3)94-58(107)40-85-67(116)75(14,15)96-64(113)53(38-45(8)9)92-69(118)77(18,19)95-61(110)50(31-33-56(83)105)91-68(117)76(16,17)97-62(111)51(36-43(4)5)88-59(108)46(10)86-57(106)39-84-66(115)74(12,13)93-47(11)103/h42-46,48-54,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,114)(H,90,119)(H,91,117)(H,92,118)(H,93,103)(H,94,107)(H,95,110)(H,96,113)(H,97,111)(H,98,112)(H,99,120)(H,100,121) 3D Structure for #<Metabolite:0x000055b76e0bca40> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C81H142N20O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1732.146 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1731.065841672 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-methylpropylidene]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-methylpropylidene]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)(C)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/C81H142N20O21/c1-27-81(26,72(121)100-80(24,25)73(122)101-34-28-29-54(101)65(114)89-52(37-44(6)7)63(112)98-79(22,23)71(120)99-78(20,21)70(119)90-49(30-32-55(82)104)60(109)87-48(41-102)35-42(2)3)94-58(107)40-85-67(116)75(14,15)96-64(113)53(38-45(8)9)92-69(118)77(18,19)95-61(110)50(31-33-56(83)105)91-68(117)76(16,17)97-62(111)51(36-43(4)5)88-59(108)46(10)86-57(106)39-84-66(115)74(12,13)93-47(11)103/h42-46,48-54,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,114)(H,90,119)(H,91,117)(H,92,118)(H,93,103)(H,94,107)(H,95,110)(H,96,113)(H,97,111)(H,98,112)(H,99,120)(H,100,121) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JMKOYBUMBDANCQ-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 | C00015055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85085244 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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