Showing NP-Card for Micropeptin F (NP0008337)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:57:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008337 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Micropeptin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Micropeptin F is found in Microcystis aeruginosa and Microcystis aeruginosa NIES-100. Based on a literature review very few articles have been published on (4S)-4-[(1-hydroxyoctylidene)amino]-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-6,13,16,21-tetrahydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008337 (Micropeptin F)
Mrv1652307012119553D
148151 0 0 0 0 999 V2000
11.9647 2.1919 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9803 2.6038 0.7672 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1769 1.7661 -0.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0521 0.3143 -0.3779 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7488 -0.3029 -0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1265 0.0469 1.1907 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8259 -0.7667 1.4166 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8436 -0.4328 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9988 0.5277 -0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 -1.2071 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 -0.8628 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6020 -1.9819 -1.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9786 -2.1525 -2.4151 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9487 -3.2314 -3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -3.8359 -3.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0891 -3.5555 -4.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 -0.6986 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.8889 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 -0.3160 -1.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -0.1450 -0.4881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0299 -0.8337 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 -0.4085 -2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8485 -1.8603 -1.0767 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -3.1351 -0.4440 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7431 -3.6459 -0.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0700 -4.9461 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 -5.0663 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -6.3294 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -7.4598 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 -8.6837 1.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -7.3239 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 -6.0901 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 -3.1121 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 -2.7503 1.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -3.4679 1.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 -2.9395 1.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5028 -3.8525 1.6550 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1264 -3.2333 2.8784 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9239 -2.0148 2.4564 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2723 -1.3858 3.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 -1.1337 1.7163 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -1.5660 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -1.0833 2.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 -0.0367 1.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8792 -0.3002 0.3637 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7809 -1.3508 -0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1309 -1.6002 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 -0.8271 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 1.1951 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7086 1.2621 2.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 2.2766 1.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 2.9343 3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2301 2.7868 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7611 4.1791 0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2321 4.1978 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8806 3.9659 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2791 4.0097 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0045 4.2857 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3886 4.3319 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3781 4.5189 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0008 4.4695 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 2.7213 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 1.8351 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 3.4710 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 3.6699 -1.4291 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9413 5.0249 -1.6229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8904 6.0439 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 5.3470 -3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 2.6242 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 2.8006 -3.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 1.5731 -1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 1.3626 -0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9113 2.0980 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9880 2.9354 2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7652 1.2048 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9741 2.2007 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9982 2.6794 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3098 3.6737 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5081 2.2131 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2094 2.0299 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7329 -0.0299 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5376 -0.1829 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0255 -0.1371 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8690 -1.4539 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6782 1.0911 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7174 -0.0183 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4790 -0.4490 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1004 -1.8474 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5133 -2.0027 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 0.0868 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -1.8007 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 -2.9196 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 -1.1757 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7261 -2.3840 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9478 -3.0178 -4.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 -0.1476 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 -0.4737 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 -1.7140 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 -3.9102 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -2.8966 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 -3.7300 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 -4.1736 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 -6.3619 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 -9.0664 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4879 -8.2288 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 -5.9831 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 -4.1362 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 -2.7347 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1123 -4.8786 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 -4.0182 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7627 -3.9514 3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 -2.8373 3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7534 -2.3423 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 -1.2142 4.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 0.2192 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2622 0.6204 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6715 -0.6251 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3205 -2.2634 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6234 -0.6461 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9437 -2.1750 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7361 -2.2183 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2374 -1.2872 -2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 -1.0967 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0379 0.2673 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3033 3.2119 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 3.8129 2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 2.2618 3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 2.1704 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 4.7849 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3663 4.6064 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3208 3.7463 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7953 3.8291 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8913 3.4723 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9665 4.7322 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5558 4.6640 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 3.9679 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 3.8049 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 5.0425 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2187 5.5605 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 7.0080 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 6.1285 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 6.4502 -3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 4.9126 -3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2839 4.9493 -3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 1.6363 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 2.1144 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8048 3.1511 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 1.6686 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
11 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
24 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
41 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
44 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
53 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 20 1 0 0 0 0
32 26 1 0 0 0 0
42 36 1 0 0 0 0
61 55 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 6 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
16 95 1 0 0 0 0
19 96 1 0 0 0 0
20 97 1 1 0 0 0
23 98 1 0 0 0 0
24 99 1 6 0 0 0
25100 1 0 0 0 0
25101 1 0 0 0 0
27102 1 0 0 0 0
28103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 0 0 0 0
32106 1 0 0 0 0
35107 1 0 0 0 0
36108 1 6 0 0 0
37109 1 0 0 0 0
37110 1 0 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 6 0 0 0
40114 1 0 0 0 0
44115 1 6 0 0 0
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46118 1 1 0 0 0
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47121 1 0 0 0 0
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52125 1 0 0 0 0
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53128 1 6 0 0 0
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56131 1 0 0 0 0
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72145 1 1 0 0 0
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73147 1 0 0 0 0
73148 1 0 0 0 0
M END
3D MOL for NP0008337 (Micropeptin F)
RDKit 3D
148151 0 0 0 0 0 0 0 0999 V2000
11.9647 2.1919 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9803 2.6038 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1769 1.7661 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0521 0.3143 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7488 -0.3029 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1265 0.0469 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8259 -0.7667 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8436 -0.4328 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9988 0.5277 -0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 -1.2071 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 -0.8628 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6020 -1.9819 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 -2.1525 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -3.2314 -3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -3.8359 -3.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0891 -3.5555 -4.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 -0.6986 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.8889 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 -0.3160 -1.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -0.1450 -0.4881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0299 -0.8337 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 -0.4085 -2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8485 -1.8603 -1.0767 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -3.1351 -0.4440 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7431 -3.6459 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -4.9461 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 -5.0663 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -6.3294 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -7.4598 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 -8.6837 1.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -7.3239 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 -6.0901 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 -3.1121 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 -2.7503 1.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -3.4679 1.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 -2.9395 1.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5028 -3.8525 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 -3.2333 2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9239 -2.0148 2.4564 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2723 -1.3858 3.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 -1.1337 1.7163 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -1.5660 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -1.0833 2.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 -0.0367 1.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8792 -0.3002 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7809 -1.3508 -0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1309 -1.6002 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 -0.8271 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 1.1951 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7086 1.2621 2.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 2.2766 1.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 2.9343 3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2301 2.7868 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7611 4.1791 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 4.1978 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8806 3.9659 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2791 4.0097 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0045 4.2857 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3886 4.3319 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3781 4.5189 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0008 4.4695 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 2.7213 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 1.8351 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008337 (Micropeptin F)
Mrv1652307012119553D
148151 0 0 0 0 999 V2000
11.9647 2.1919 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9803 2.6038 0.7672 C 0 0 1 0 0 0 0 0 0 0 0 0
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66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 20 1 0 0 0 0
32 26 1 0 0 0 0
42 36 1 0 0 0 0
61 55 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 6 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
16 95 1 0 0 0 0
19 96 1 0 0 0 0
20 97 1 1 0 0 0
23 98 1 0 0 0 0
24 99 1 6 0 0 0
25100 1 0 0 0 0
25101 1 0 0 0 0
27102 1 0 0 0 0
28103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 0 0 0 0
32106 1 0 0 0 0
35107 1 0 0 0 0
36108 1 6 0 0 0
37109 1 0 0 0 0
37110 1 0 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 6 0 0 0
40114 1 0 0 0 0
44115 1 6 0 0 0
45116 1 0 0 0 0
45117 1 0 0 0 0
46118 1 1 0 0 0
47119 1 0 0 0 0
47120 1 0 0 0 0
47121 1 0 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
52127 1 0 0 0 0
53128 1 6 0 0 0
54129 1 0 0 0 0
54130 1 0 0 0 0
56131 1 0 0 0 0
57132 1 0 0 0 0
59133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 0 0 0 0
64136 1 0 0 0 0
65137 1 6 0 0 0
66138 1 1 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
67141 1 0 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
72145 1 1 0 0 0
73146 1 0 0 0 0
73147 1 0 0 0 0
73148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008337
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H75N7O14/c1-8-9-10-11-12-13-41(62)53-36(23-25-43(64)65)46(66)57-45-31(6)73-52(72)44(30(4)5)56-48(68)39(28-33-16-20-35(61)21-17-33)58(7)51(71)40(26-29(2)3)59-42(63)24-22-37(50(59)70)54-47(67)38(55-49(45)69)27-32-14-18-34(60)19-15-32/h14-21,29-31,36-40,42,44-45,60-61,63H,8-13,22-28H2,1-7H3,(H,53,62)(H,54,67)(H,55,69)(H,56,68)(H,57,66)(H,64,65)/t31-,36+,37+,38+,39+,40+,42-,44+,45+/m1/s1
> <INCHI_KEY>
LDXXBAHTNLNWIZ-WXCLYRHNSA-N
> <FORMULA>
C52H75N7O14
> <MOLECULAR_WEIGHT>
1022.207
> <EXACT_MASS>
1021.537200123
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
108.68761802759946
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
3.375929659333333
> <ALOGPS_LOGS>
-4.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.200033825203112
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0931172108993055
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759713
> <JCHEM_POLAR_SURFACE_AREA>
310.40999999999997
> <JCHEM_REFRACTIVITY>
264.2132000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.69e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008337 (Micropeptin F)
RDKit 3D
148151 0 0 0 0 0 0 0 0999 V2000
11.9647 2.1919 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9803 2.6038 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1769 1.7661 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0521 0.3143 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7488 -0.3029 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1265 0.0469 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8259 -0.7667 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8436 -0.4328 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9988 0.5277 -0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 -1.2071 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 -0.8628 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6020 -1.9819 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 -2.1525 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -3.2314 -3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -3.8359 -3.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0891 -3.5555 -4.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 -0.6986 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.8889 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 -0.3160 -1.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -0.1450 -0.4881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0299 -0.8337 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 -0.4085 -2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8485 -1.8603 -1.0767 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -3.1351 -0.4440 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7431 -3.6459 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -4.9461 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 -5.0663 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -6.3294 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -7.4598 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 -8.6837 1.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -7.3239 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 -6.0901 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 -3.1121 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 -2.7503 1.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -3.4679 1.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 -2.9395 1.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5028 -3.8525 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 -3.2333 2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9239 -2.0148 2.4564 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2723 -1.3858 3.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 -1.1337 1.7163 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -1.5660 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -1.0833 2.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 -0.0367 1.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8792 -0.3002 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7809 -1.3508 -0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1309 -1.6002 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 -0.8271 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 1.1951 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7086 1.2621 2.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 2.2766 1.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 2.9343 3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2301 2.7868 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7611 4.1791 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 4.1978 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8806 3.9659 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2791 4.0097 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0045 4.2857 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3886 4.3319 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3781 4.5189 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0008 4.4695 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 2.7213 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 1.8351 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 3.4710 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 3.6699 -1.4291 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9413 5.0249 -1.6229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8904 6.0439 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 5.3470 -3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 2.6242 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 2.8006 -3.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 1.5731 -1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 1.3626 -0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9113 2.0980 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9880 2.9354 2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7652 1.2048 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9741 2.2007 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9982 2.6794 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3098 3.6737 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5081 2.2131 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2094 2.0299 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7329 -0.0299 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5376 -0.1829 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0255 -0.1371 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8690 -1.4539 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6782 1.0911 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7174 -0.0183 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4790 -0.4490 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1004 -1.8474 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5133 -2.0027 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 0.0868 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -1.8007 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 -2.9196 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 -1.1757 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7261 -2.3840 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9478 -3.0178 -4.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 -0.1476 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 -0.4737 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 -1.7140 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 -3.9102 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -2.8966 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 -3.7300 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 -4.1736 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 -6.3619 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 -9.0664 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4879 -8.2288 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 -5.9831 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 -4.1362 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 -2.7347 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1123 -4.8786 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 -4.0182 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7627 -3.9514 3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 -2.8373 3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7534 -2.3423 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 -1.2142 4.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 0.2192 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2622 0.6204 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3205 -2.2634 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7361 -2.2183 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2374 -1.2872 -2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 -1.0967 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0379 0.2673 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3033 3.2119 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 3.8129 2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 2.2618 3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 2.1704 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 4.7849 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3663 4.6064 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3208 3.7463 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7953 3.8291 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8913 3.4723 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9665 4.7322 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5558 4.6640 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 3.9679 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2839 4.9493 -3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 1.6363 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 2.1144 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8048 3.1511 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 1.6686 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
11 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
24 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 2 0
41 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
44 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
58 60 1 0
60 61 2 0
53 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
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66 68 1 0
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69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
72 20 1 0
32 26 1 0
42 36 1 0
61 55 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
6 86 1 0
7 87 1 0
7 88 1 0
10 89 1 0
11 90 1 6
12 91 1 0
12 92 1 0
13 93 1 0
13 94 1 0
16 95 1 0
19 96 1 0
20 97 1 1
23 98 1 0
24 99 1 6
25100 1 0
25101 1 0
27102 1 0
28103 1 0
30104 1 0
31105 1 0
32106 1 0
35107 1 0
36108 1 6
37109 1 0
37110 1 0
38111 1 0
38112 1 0
39113 1 6
40114 1 0
44115 1 6
45116 1 0
45117 1 0
46118 1 1
47119 1 0
47120 1 0
47121 1 0
48122 1 0
48123 1 0
48124 1 0
52125 1 0
52126 1 0
52127 1 0
53128 1 6
54129 1 0
54130 1 0
56131 1 0
57132 1 0
59133 1 0
60134 1 0
61135 1 0
64136 1 0
65137 1 6
66138 1 1
67139 1 0
67140 1 0
67141 1 0
68142 1 0
68143 1 0
68144 1 0
72145 1 1
73146 1 0
73147 1 0
73148 1 0
M END
PDB for NP0008337 (Micropeptin F)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 11.965 2.192 1.861 0.00 0.00 C+0 HETATM 2 C UNK 0 10.980 2.604 0.767 0.00 0.00 C+0 HETATM 3 C UNK 0 11.177 1.766 -0.441 0.00 0.00 C+0 HETATM 4 C UNK 0 11.052 0.314 -0.378 0.00 0.00 C+0 HETATM 5 C UNK 0 9.749 -0.303 -0.099 0.00 0.00 C+0 HETATM 6 C UNK 0 9.127 0.047 1.191 0.00 0.00 C+0 HETATM 7 C UNK 0 7.826 -0.767 1.417 0.00 0.00 C+0 HETATM 8 C UNK 0 6.844 -0.433 0.392 0.00 0.00 C+0 HETATM 9 O UNK 0 6.999 0.528 -0.395 0.00 0.00 O+0 HETATM 10 N UNK 0 5.646 -1.207 0.245 0.00 0.00 N+0 HETATM 11 C UNK 0 4.697 -0.863 -0.765 0.00 0.00 C+0 HETATM 12 C UNK 0 4.602 -1.982 -1.796 0.00 0.00 C+0 HETATM 13 C UNK 0 5.979 -2.152 -2.415 0.00 0.00 C+0 HETATM 14 C UNK 0 5.949 -3.231 -3.426 0.00 0.00 C+0 HETATM 15 O UNK 0 4.887 -3.836 -3.648 0.00 0.00 O+0 HETATM 16 O UNK 0 7.089 -3.555 -4.111 0.00 0.00 O+0 HETATM 17 C UNK 0 3.365 -0.699 -0.155 0.00 0.00 C+0 HETATM 18 O UNK 0 3.182 -0.889 1.065 0.00 0.00 O+0 HETATM 19 N UNK 0 2.301 -0.316 -1.014 0.00 0.00 N+0 HETATM 20 C UNK 0 0.953 -0.145 -0.488 0.00 0.00 C+0 HETATM 21 C UNK 0 0.030 -0.834 -1.403 0.00 0.00 C+0 HETATM 22 O UNK 0 0.072 -0.409 -2.618 0.00 0.00 O+0 HETATM 23 N UNK 0 -0.849 -1.860 -1.077 0.00 0.00 N+0 HETATM 24 C UNK 0 -0.611 -3.135 -0.444 0.00 0.00 C+0 HETATM 25 C UNK 0 0.743 -3.646 -0.826 0.00 0.00 C+0 HETATM 26 C UNK 0 1.070 -4.946 -0.237 0.00 0.00 C+0 HETATM 27 C UNK 0 1.815 -5.066 0.907 0.00 0.00 C+0 HETATM 28 C UNK 0 2.090 -6.329 1.456 0.00 0.00 C+0 HETATM 29 C UNK 0 1.604 -7.460 0.835 0.00 0.00 C+0 HETATM 30 O UNK 0 1.904 -8.684 1.419 0.00 0.00 O+0 HETATM 31 C UNK 0 0.861 -7.324 -0.310 0.00 0.00 C+0 HETATM 32 C UNK 0 0.574 -6.090 -0.874 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.892 -3.112 1.002 0.00 0.00 C+0 HETATM 34 O UNK 0 0.022 -2.750 1.789 0.00 0.00 O+0 HETATM 35 N UNK 0 -2.133 -3.468 1.609 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.397 -2.939 1.174 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.503 -3.853 1.655 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.126 -3.233 2.878 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.924 -2.015 2.456 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.272 -1.386 3.656 0.00 0.00 O+0 HETATM 41 N UNK 0 -4.964 -1.134 1.716 0.00 0.00 N+0 HETATM 42 C UNK 0 -3.635 -1.566 1.835 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.603 -1.083 2.362 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.554 -0.037 1.029 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.879 -0.300 0.364 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.781 -1.351 -0.720 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.131 -1.600 -1.366 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.897 -0.827 -1.874 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.709 1.195 1.857 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.709 1.262 2.614 0.00 0.00 O+0 HETATM 51 N UNK 0 -4.810 2.277 1.841 0.00 0.00 N+0 HETATM 52 C UNK 0 -4.411 2.934 3.075 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.230 2.787 0.582 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.761 4.179 0.307 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.232 4.198 0.179 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.881 3.966 -1.015 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.279 4.010 -1.083 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.005 4.286 0.047 0.00 0.00 C+0 HETATM 59 O UNK 0 -10.389 4.332 -0.008 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.378 4.519 1.243 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.001 4.470 1.283 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.757 2.721 0.669 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.313 1.835 1.495 0.00 0.00 O+0 HETATM 64 N UNK 0 -1.799 3.471 -0.006 0.00 0.00 N+0 HETATM 65 C UNK 0 -1.644 3.670 -1.429 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.941 5.025 -1.623 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.890 6.044 -0.975 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.707 5.347 -3.067 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.822 2.624 -2.088 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.609 2.801 -3.330 0.00 0.00 O+0 HETATM 71 O UNK 0 -0.341 1.573 -1.429 0.00 0.00 O+0 HETATM 72 C UNK 0 0.603 1.363 -0.449 0.00 0.00 C+0 HETATM 73 C UNK 0 1.911 2.098 -0.633 0.00 0.00 C+0 HETATM 74 H UNK 0 11.988 2.935 2.666 0.00 0.00 H+0 HETATM 75 H UNK 0 11.765 1.205 2.279 0.00 0.00 H+0 HETATM 76 H UNK 0 12.974 2.201 1.395 0.00 0.00 H+0 HETATM 77 H UNK 0 9.998 2.679 1.191 0.00 0.00 H+0 HETATM 78 H UNK 0 11.310 3.674 0.500 0.00 0.00 H+0 HETATM 79 H UNK 0 10.508 2.213 -1.268 0.00 0.00 H+0 HETATM 80 H UNK 0 12.209 2.030 -0.870 0.00 0.00 H+0 HETATM 81 H UNK 0 11.733 -0.030 0.492 0.00 0.00 H+0 HETATM 82 H UNK 0 11.538 -0.183 -1.298 0.00 0.00 H+0 HETATM 83 H UNK 0 9.025 -0.137 -0.972 0.00 0.00 H+0 HETATM 84 H UNK 0 9.869 -1.454 -0.179 0.00 0.00 H+0 HETATM 85 H UNK 0 8.678 1.091 1.076 0.00 0.00 H+0 HETATM 86 H UNK 0 9.717 -0.018 2.087 0.00 0.00 H+0 HETATM 87 H UNK 0 7.479 -0.449 2.431 0.00 0.00 H+0 HETATM 88 H UNK 0 8.100 -1.847 1.410 0.00 0.00 H+0 HETATM 89 H UNK 0 5.513 -2.003 0.894 0.00 0.00 H+0 HETATM 90 H UNK 0 4.995 0.087 -1.252 0.00 0.00 H+0 HETATM 91 H UNK 0 3.842 -1.801 -2.566 0.00 0.00 H+0 HETATM 92 H UNK 0 4.356 -2.920 -1.281 0.00 0.00 H+0 HETATM 93 H UNK 0 6.248 -1.176 -2.893 0.00 0.00 H+0 HETATM 94 H UNK 0 6.726 -2.384 -1.628 0.00 0.00 H+0 HETATM 95 H UNK 0 7.948 -3.018 -4.123 0.00 0.00 H+0 HETATM 96 H UNK 0 2.437 -0.148 -2.029 0.00 0.00 H+0 HETATM 97 H UNK 0 0.944 -0.474 0.546 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.894 -1.714 -1.332 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.327 -3.910 -0.875 0.00 0.00 H+0 HETATM 100 H UNK 0 1.522 -2.897 -0.508 0.00 0.00 H+0 HETATM 101 H UNK 0 0.847 -3.730 -1.927 0.00 0.00 H+0 HETATM 102 H UNK 0 2.206 -4.174 1.374 0.00 0.00 H+0 HETATM 103 H UNK 0 2.688 -6.362 2.371 0.00 0.00 H+0 HETATM 104 H UNK 0 1.258 -9.066 2.121 0.00 0.00 H+0 HETATM 105 H UNK 0 0.488 -8.229 -0.786 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.016 -5.983 -1.782 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.148 -4.136 2.425 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.483 -2.735 0.109 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.112 -4.879 1.892 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.279 -4.018 0.881 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.763 -3.951 3.438 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.310 -2.837 3.549 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.753 -2.342 1.871 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.411 -1.214 4.121 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.886 0.219 0.125 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.262 0.620 -0.119 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.672 -0.625 1.063 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.321 -2.263 -0.379 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.623 -0.646 -1.628 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.944 -2.175 -2.284 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.736 -2.218 -0.677 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.237 -1.287 -2.821 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.835 -1.097 -1.700 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.038 0.267 -2.000 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.303 3.212 3.700 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.771 3.813 2.868 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.797 2.262 3.723 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.567 2.170 -0.284 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.464 4.785 1.194 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.366 4.606 -0.631 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.321 3.746 -1.915 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.795 3.829 -2.005 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.891 3.472 0.167 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.966 4.732 2.119 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.556 4.664 2.253 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.071 3.968 0.606 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.616 3.805 -1.956 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.021 5.043 -1.032 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.219 5.561 -0.023 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.398 7.008 -0.841 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.759 6.128 -1.666 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.619 6.450 -3.202 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.509 4.913 -3.666 0.00 0.00 H+0 HETATM 144 H UNK 0 0.284 4.949 -3.371 0.00 0.00 H+0 HETATM 145 H UNK 0 0.253 1.636 0.580 0.00 0.00 H+0 HETATM 146 H UNK 0 2.195 2.114 -1.701 0.00 0.00 H+0 HETATM 147 H UNK 0 1.805 3.151 -0.296 0.00 0.00 H+0 HETATM 148 H UNK 0 2.717 1.669 -0.008 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 79 80 CONECT 4 3 5 81 82 CONECT 5 4 6 83 84 CONECT 6 5 7 85 86 CONECT 7 6 8 87 88 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 89 CONECT 11 10 12 17 90 CONECT 12 11 13 91 92 CONECT 13 12 14 93 94 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 95 CONECT 17 11 18 19 CONECT 18 17 CONECT 19 17 20 96 CONECT 20 19 21 72 97 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 98 CONECT 24 23 25 33 99 CONECT 25 24 26 100 101 CONECT 26 25 27 32 CONECT 27 26 28 102 CONECT 28 27 29 103 CONECT 29 28 30 31 CONECT 30 29 104 CONECT 31 29 32 105 CONECT 32 31 26 106 CONECT 33 24 34 35 CONECT 34 33 CONECT 35 33 36 107 CONECT 36 35 37 42 108 CONECT 37 36 38 109 110 CONECT 38 37 39 111 112 CONECT 39 38 40 41 113 CONECT 40 39 114 CONECT 41 39 42 44 CONECT 42 41 43 36 CONECT 43 42 CONECT 44 41 45 49 115 CONECT 45 44 46 116 117 CONECT 46 45 47 48 118 CONECT 47 46 119 120 121 CONECT 48 46 122 123 124 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 125 126 127 CONECT 53 51 54 62 128 CONECT 54 53 55 129 130 CONECT 55 54 56 61 CONECT 56 55 57 131 CONECT 57 56 58 132 CONECT 58 57 59 60 CONECT 59 58 133 CONECT 60 58 61 134 CONECT 61 60 55 135 CONECT 62 53 63 64 CONECT 63 62 CONECT 64 62 65 136 CONECT 65 64 66 69 137 CONECT 66 65 67 68 138 CONECT 67 66 139 140 141 CONECT 68 66 142 143 144 CONECT 69 65 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 20 145 CONECT 73 72 146 147 148 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 10 CONECT 90 11 CONECT 91 12 CONECT 92 12 CONECT 93 13 CONECT 94 13 CONECT 95 16 CONECT 96 19 CONECT 97 20 CONECT 98 23 CONECT 99 24 CONECT 100 25 CONECT 101 25 CONECT 102 27 CONECT 103 28 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 35 CONECT 108 36 CONECT 109 37 CONECT 110 37 CONECT 111 38 CONECT 112 38 CONECT 113 39 CONECT 114 40 CONECT 115 44 CONECT 116 45 CONECT 117 45 CONECT 118 46 CONECT 119 47 CONECT 120 47 CONECT 121 47 CONECT 122 48 CONECT 123 48 CONECT 124 48 CONECT 125 52 CONECT 126 52 CONECT 127 52 CONECT 128 53 CONECT 129 54 CONECT 130 54 CONECT 131 56 CONECT 132 57 CONECT 133 59 CONECT 134 60 CONECT 135 61 CONECT 136 64 CONECT 137 65 CONECT 138 66 CONECT 139 67 CONECT 140 67 CONECT 141 67 CONECT 142 68 CONECT 143 68 CONECT 144 68 CONECT 145 72 CONECT 146 73 CONECT 147 73 CONECT 148 73 MASTER 0 0 0 0 0 0 0 0 148 0 302 0 END SMILES for NP0008337 (Micropeptin F)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0008337 (Micropeptin F)InChI=1S/C52H75N7O14/c1-8-9-10-11-12-13-41(62)53-36(23-25-43(64)65)46(66)57-45-31(6)73-52(72)44(30(4)5)56-48(68)39(28-33-16-20-35(61)21-17-33)58(7)51(71)40(26-29(2)3)59-42(63)24-22-37(50(59)70)54-47(67)38(55-49(45)69)27-32-14-18-34(60)19-15-32/h14-21,29-31,36-40,42,44-45,60-61,63H,8-13,22-28H2,1-7H3,(H,53,62)(H,54,67)(H,55,69)(H,56,68)(H,57,66)(H,64,65)/t31-,36+,37+,38+,39+,40+,42-,44+,45+/m1/s1 3D Structure for NP0008337 (Micropeptin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H75N7O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1022.2070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1021.53720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H75N7O14/c1-8-9-10-11-12-13-41(62)53-36(23-25-43(64)65)46(66)57-45-31(6)73-52(72)44(30(4)5)56-48(68)39(28-33-16-20-35(61)21-17-33)58(7)51(71)40(26-29(2)3)59-42(63)24-22-37(50(59)70)54-47(67)38(55-49(45)69)27-32-14-18-34(60)19-15-32/h14-21,29-31,36-40,42,44-45,60-61,63H,8-13,22-28H2,1-7H3,(H,53,62)(H,54,67)(H,55,69)(H,56,68)(H,57,66)(H,64,65)/t31-,36+,37+,38+,39+,40+,42-,44+,45+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LDXXBAHTNLNWIZ-WXCLYRHNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015722 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24614521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 42638301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
