Showing NP-Card for megalomicin c2 (NP0234143)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-06 16:00:51 UTC | |||||||||||||||
| Updated at | 2022-09-06 16:00:51 UTC | |||||||||||||||
| NP-MRD ID | NP0234143 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | megalomicin c2 | |||||||||||||||
| Description | Megalomicin c2 belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Thus, megalomicin C2 is considered to be a macrolide. Megalomicin c2 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. megalomicin c2 is found in Micromonospora megalomicea. Based on a literature review very few articles have been published on Megalomicin c2. | |||||||||||||||
| Structure |  MOL for NP0234143 (megalomicin c2)
Mrv1652309062218002D
68 71 0 0 1 0 999 V2000
-2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1401 -5.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 -4.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2007 -5.4387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0131 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5434 -5.9275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3559 -5.7842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6380 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8862 -6.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 -6.7027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7915 -7.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 -6.8460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1666 -7.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 -6.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5269 -6.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -6.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2295 -3.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3873 -0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 -0.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 -0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 0.5065 0.0000 O 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 2 0 0 0 0
3 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 6 0 0 0
13 15 1 0 0 0 0
15 16 1 1 0 0 0
17 16 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
17 26 1 0 0 0 0
26 27 1 1 0 0 0
15 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 6 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
31 41 1 0 0 0 0
28 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 6 0 0 0
51 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
12 60 1 0 0 0 0
60 61 1 6 0 0 0
10 62 1 0 0 0 0
62 63 1 0 0 0 0
6 63 1 0 0 0 0
63 64 1 1 0 0 0
63 65 1 6 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
M END
3D MOL for NP0234143 (megalomicin c2)
RDKit 3D
154157 0 0 0 0 0 0 0 0999 V2000
-0.1229 -1.0117 10.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3328 0.2256 9.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 0.2970 8.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6294 0.7877 8.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0144 -0.1830 7.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 -0.1585 6.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0196 0.6553 5.0997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8508 1.8759 4.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2420 -0.1555 4.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9953 -0.5063 3.4327 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9339 -0.7394 2.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 0.1703 1.2155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6607 1.1348 0.6129 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3860 2.5065 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 1.2112 -0.6551 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9705 2.2313 -0.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 3.4296 -1.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0299 3.7107 -1.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 4.9257 -2.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8996 4.9272 -3.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 5.9958 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 5.3951 -0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3983 4.6644 0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6103 5.4128 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 3.9361 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 4.5409 -0.0047 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1051 5.3929 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 0.0762 -1.2885 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9859 -0.1299 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 0.1831 -2.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 0.5695 -3.6474 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2229 1.2686 -4.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7541 1.9190 -5.6520 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8021 1.9015 -6.6722 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 2.6487 -6.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 2.6915 -7.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6313 1.0288 -6.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5933 1.0285 -7.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0209 -0.3740 -5.7868 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1029 -1.3422 -6.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 -0.6255 -4.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0748 -1.2522 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -2.3954 -2.0385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0511 -2.5702 -2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -3.6355 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -3.6198 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 -4.7725 -1.8966 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5611 -4.8176 -3.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 -5.2335 -1.2918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6379 -5.3186 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 -4.5868 -1.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0467 -4.8356 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 -5.1669 -2.5866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1719 -3.1005 -1.7408 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3206 -2.6761 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 -3.2784 -4.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4122 -2.4244 -0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 -1.7638 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 -2.3655 1.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 -0.2778 0.6448 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3710 0.3431 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 -1.6134 4.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -1.5816 5.6981 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9735 -2.2238 6.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 -2.2828 5.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 -3.6184 5.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 -4.2562 5.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -4.3156 5.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 -0.6964 11.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 -1.4822 10.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3949 0.1798 9.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1762 1.2219 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4902 5.8830 -3.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 6.3850 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5525 6.8246 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8057 5.8171 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7708 6.1660 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 4.6666 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 2.9931 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2850 3.7380 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 4.5744 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0812 4.1084 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
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39117 1 6
40118 1 0
40119 1 0
40120 1 0
35109 1 0
35110 1 0
35111 1 0
36112 1 0
36113 1 0
36114 1 0
M END
3D SDF for NP0234143 (megalomicin c2)
Mrv1652309062218002D
68 71 0 0 1 0 999 V2000
-2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1401 -5.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 -4.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2007 -5.4387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0131 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5434 -5.9275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3559 -5.7842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6380 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8862 -6.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 -6.7027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7915 -7.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 -6.8460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1666 -7.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 -6.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5269 -6.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -6.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2295 -3.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3873 -0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 -0.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 -0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 0.5065 0.0000 O 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 2 0 0 0 0
3 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 6 0 0 0
13 15 1 0 0 0 0
15 16 1 1 0 0 0
17 16 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
17 26 1 0 0 0 0
26 27 1 1 0 0 0
15 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 6 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
31 41 1 0 0 0 0
28 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 6 0 0 0
51 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
12 60 1 0 0 0 0
60 61 1 6 0 0 0
10 62 1 0 0 0 0
62 63 1 0 0 0 0
6 63 1 0 0 0 0
63 64 1 1 0 0 0
63 65 1 6 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
M END
> <DATABASE_ID>
NP0234143
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1
> <INCHI_KEY>
UAXBWJGWBJFVPK-ADJRBOKUSA-N
> <FORMULA>
C49H86N2O17
> <MOLECULAR_WEIGHT>
975.224
> <EXACT_MASS>
974.592649317
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
104.78231604933444
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,6R)-4-(acetyloxy)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-2,4-dimethyloxan-3-yl propanoate
> <JCHEM_LOGP>
4.421507929666667
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
13.080357548941702
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.542812739010273
> <JCHEM_PKA_STRONGEST_BASIC>
8.68416467786875
> <JCHEM_POLAR_SURFACE_AREA>
238.74999999999991
> <JCHEM_REFRACTIVITY>
245.30150000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
megalomicin C2
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0234143 (megalomicin c2)HEADER PROTEIN 06-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-SEP-22 0 HETATM 1 C UNK 0 -4.001 0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.667 -1.540 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.334 -3.850 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.667 -6.160 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.000 -6.160 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 2.667 -6.160 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 9.336 -2.310 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.861 -10.687 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 6.851 -8.973 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 7.841 -10.152 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.358 -9.885 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.348 -11.065 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 11.864 -10.797 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 12.391 -9.350 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.854 -11.977 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.821 -12.512 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 10.811 -13.691 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 8.304 -12.779 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.778 -14.226 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 7.315 -11.599 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 0.000 -13.860 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.850 -11.283 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.860 -12.997 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.428 -5.684 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.334 -3.850 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 0.723 -1.720 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.723 -1.720 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 0.093 -0.414 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 1.632 -0.468 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.630 0.945 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 63 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 62 CONECT 11 10 12 CONECT 12 11 13 60 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 28 CONECT 16 15 17 CONECT 17 16 18 26 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 26 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 CONECT 26 22 17 27 CONECT 27 26 CONECT 28 15 29 30 42 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 41 CONECT 32 31 33 CONECT 33 32 34 37 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 33 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 31 CONECT 42 28 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 52 53 54 CONECT 52 51 CONECT 53 51 CONECT 54 51 55 57 CONECT 55 54 56 CONECT 56 55 CONECT 57 54 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 12 61 CONECT 61 60 CONECT 62 10 63 CONECT 63 62 6 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 MASTER 0 0 0 0 0 0 0 0 68 0 142 0 END SMILES for NP0234143 (megalomicin c2)CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C INCHI for NP0234143 (megalomicin c2)InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1 3D Structure for NP0234143 (megalomicin c2) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C49H86N2O17 | |||||||||||||||
| Average Mass | 975.2240 Da | |||||||||||||||
| Monoisotopic Mass | 974.59265 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C | |||||||||||||||
| InChI Identifier | InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1 | |||||||||||||||
| InChI Key | UAXBWJGWBJFVPK-ADJRBOKUSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
| |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||
| Direct Parent | Aminoglycosides | |||||||||||||||
| Alternative Parents |
| |||||||||||||||
| Substituents |
| |||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||
| External Descriptors |
| |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | 391739 | |||||||||||||||
| KEGG Compound ID | C11988 | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 443563 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
| |||||||||||||||
