Showing NP-Card for Makinolide (NP0010742)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:36:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010742 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Makinolide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Makinolide is found in Streptomyces sp. MK-30. Makinolide was first documented in 2012 (PMID: 22491135). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010742 (Makinolide)
Mrv1652307012121343D
122124 0 0 0 0 999 V2000
-4.1480 0.9425 3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 1.4776 2.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 1.8364 1.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8134 3.2575 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 3.9500 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 3.4017 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 3.0959 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 2.5214 -2.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 3.3047 -0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4138 2.2230 -1.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3086 2.6786 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2383 1.8076 0.0593 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8002 2.3536 1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4010 0.3034 0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6193 -0.2383 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2987 -0.2798 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 -1.2443 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 -1.5324 -3.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 -2.0605 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 -1.9395 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 -3.0950 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -0.8439 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -0.9838 -2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0470 0.3085 -0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3184 0.8984 0.5721 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4799 0.0807 1.5148 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6714 1.0447 2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 -0.6570 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8585 -1.5099 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3456 -2.5359 2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3570 -2.8343 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9129 -1.6922 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.1160 -0.7326 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2102 0.1758 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2407 0.1781 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4048 1.0352 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3297 0.9406 1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5133 1.9279 0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5749 2.8033 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6954 3.0042 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1612 2.4115 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5302 4.0559 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9669 4.0725 -1.7134 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5435 3.7114 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5268 4.0715 -2.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6032 -2.6262 -0.8273 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3572 -1.7851 -2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2775 -4.6517 -1.3707 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9724 -4.3433 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -5.6148 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0630 1.5662 3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9030 0.8399 4.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4130 -0.0882 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2248 1.6028 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 3.8265 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 5.0073 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6630 0.7204 3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 2.1015 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 0.0468 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3249 -1.4843 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2937 -3.2765 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1348 -2.1551 3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4631 -2.2810 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 -0.5262 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 -0.2376 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0759 -2.3089 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1393 0.8144 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2510 -0.4951 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6727 1.9394 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1564 2.9286 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4320 5.0313 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 17 2 0 0 0 0
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44 45 2 0 0 0 0
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47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
35 51 1 0 0 0 0
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25 3 1 0 0 0 0
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49 44 1 0 0 0 0
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M END
3D MOL for NP0010742 (Makinolide)
RDKit 3D
122124 0 0 0 0 0 0 0 0999 V2000
-4.1480 0.9425 3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 1.4776 2.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 1.8364 1.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8134 3.2575 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 3.9500 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 3.4017 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 3.0959 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 2.5214 -2.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 3.3047 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4138 2.2230 -1.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3086 2.6786 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2383 1.8076 0.0593 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8002 2.3536 1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4010 0.3034 0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6193 -0.2383 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2987 -0.2798 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 -1.2443 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 -1.5324 -3.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 -2.0605 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 -1.9395 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 -3.0950 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -0.8439 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -0.9838 -2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4799 0.0807 1.5148 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6714 1.0447 2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.1612 2.4115 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.5435 3.7114 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5268 4.0715 -2.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6032 -2.6262 -0.8273 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.2510 -0.4951 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6727 1.9394 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1564 2.9286 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4320 5.0313 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 3.6913 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0368 5.0607 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4420 3.2770 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 -3.2664 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 -1.8049 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5548 -0.7159 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 -1.9952 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -4.0093 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2073 -5.2964 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 -3.9008 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 -3.7508 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 -5.3350 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 -6.2661 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -6.2093 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -5.0184 -0.4321 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 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 1
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
35 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
53 57 1 0
25 3 1 0
57 32 1 0
49 44 1 0
1 58 1 0
1 59 1 0
1 60 1 0
3 61 1 6
4 62 1 0
5 63 1 0
6 64 1 0
8 65 1 0
8 66 1 0
8 67 1 0
9 68 1 0
9 69 1 0
10 70 1 6
11 71 1 0
11 72 1 0
11 73 1 0
12 74 1 6
13 75 1 0
14 76 1 1
15 77 1 0
15 78 1 0
15 79 1 0
16 80 1 0
18 81 1 0
18 82 1 0
18 83 1 0
19 84 1 0
21 85 1 0
21 86 1 0
21 87 1 0
25 88 1 6
26 89 1 1
27 90 1 0
27 91 1 0
27 92 1 0
28 93 1 6
29 94 1 0
30 95 1 1
31 96 1 0
31 97 1 0
31 98 1 0
33 99 1 0
34100 1 0
34101 1 0
35102 1 1
39103 1 0
40104 1 0
43105 1 0
46106 1 0
47107 1 0
47108 1 0
48109 1 0
48110 1 0
51111 1 6
52112 1 0
52113 1 0
52114 1 0
53115 1 1
54116 1 6
55117 1 0
55118 1 0
55119 1 0
56120 1 0
56121 1 0
56122 1 0
M END
3D SDF for NP0010742 (Makinolide)
Mrv1652307012121343D
122124 0 0 0 0 999 V2000
-4.1480 0.9425 3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 1.4776 2.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 1.8364 1.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8134 3.2575 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 3.9500 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 3.4017 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 3.0959 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 2.5214 -2.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 3.3047 -0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4138 2.2230 -1.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3086 2.6786 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2383 1.8076 0.0593 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8002 2.3536 1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4010 0.3034 0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6193 -0.2383 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2987 -0.2798 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 -1.2443 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 -1.5324 -3.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 -2.0605 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 -1.9395 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 -3.0950 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -0.8439 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -0.9838 -2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0470 0.3085 -0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3184 0.8984 0.5721 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4799 0.0807 1.5148 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6714 1.0447 2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 -0.6570 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8585 -1.5099 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -1.4880 1.7523 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3456 -2.5359 2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 -2.0608 1.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3570 -2.8343 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 -0.9577 0.6057 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9129 -1.6922 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9533 -0.8280 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 -0.7326 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -1.4734 1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2102 0.1758 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2407 0.1781 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4048 1.0352 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3297 0.9406 1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5133 1.9279 0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5749 2.8033 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6954 3.0042 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1612 2.4115 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5302 4.0559 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9669 4.0725 -1.7134 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5435 3.7114 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5268 4.0715 -2.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6032 -2.6262 -0.8273 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3572 -1.7851 -2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4582 -3.5374 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2775 -4.6517 -1.3707 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9724 -4.3433 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -5.6148 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3260 -2.8181 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 1.5662 3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9030 0.8399 4.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4130 -0.0882 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2248 1.6028 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 3.8265 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 5.0073 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 3.2456 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0163 3.0322 -3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 2.6872 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4338 1.4433 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2592 3.5137 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8294 4.2570 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8270 1.3610 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3459 2.5561 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1265 2.0133 -3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0994 3.7482 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2697 2.2358 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1607 3.2489 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4988 0.2062 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5596 -0.2274 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7867 0.3425 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9137 -1.2899 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9961 0.1989 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8015 -1.1876 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 -0.9612 -3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7167 -2.5994 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0362 -3.0802 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3396 -4.0225 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -3.4292 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -2.9610 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 1.6154 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -0.5788 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3744 1.0131 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 0.7204 3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 2.1015 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 0.0468 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3249 -1.4843 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 -0.7948 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8885 -3.1289 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2937 -3.2765 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1348 -2.1551 3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4631 -2.2810 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 -0.5262 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 -0.2376 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0759 -2.3089 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1393 0.8144 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2510 -0.4951 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6727 1.9394 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1564 2.9286 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4320 5.0313 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 3.6913 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0368 5.0607 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4420 3.2770 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 -3.2664 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 -1.8049 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5548 -0.7159 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 -1.9952 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -4.0093 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2073 -5.2964 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 -3.9008 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 -3.7508 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 -5.3350 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 -6.2661 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -6.2093 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -5.0184 -0.4321 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
35 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
54 56 1 0 0 0 0
53 57 1 0 0 0 0
25 3 1 0 0 0 0
57 32 1 0 0 0 0
49 44 1 0 0 0 0
1 58 1 0 0 0 0
1 59 1 0 0 0 0
1 60 1 0 0 0 0
3 61 1 6 0 0 0
4 62 1 0 0 0 0
5 63 1 0 0 0 0
6 64 1 0 0 0 0
8 65 1 0 0 0 0
8 66 1 0 0 0 0
8 67 1 0 0 0 0
9 68 1 0 0 0 0
9 69 1 0 0 0 0
10 70 1 6 0 0 0
11 71 1 0 0 0 0
11 72 1 0 0 0 0
11 73 1 0 0 0 0
12 74 1 6 0 0 0
13 75 1 0 0 0 0
14 76 1 1 0 0 0
15 77 1 0 0 0 0
15 78 1 0 0 0 0
15 79 1 0 0 0 0
16 80 1 0 0 0 0
18 81 1 0 0 0 0
18 82 1 0 0 0 0
18 83 1 0 0 0 0
19 84 1 0 0 0 0
21 85 1 0 0 0 0
21 86 1 0 0 0 0
21 87 1 0 0 0 0
25 88 1 6 0 0 0
26 89 1 1 0 0 0
27 90 1 0 0 0 0
27 91 1 0 0 0 0
27 92 1 0 0 0 0
28 93 1 6 0 0 0
29 94 1 0 0 0 0
30 95 1 1 0 0 0
31 96 1 0 0 0 0
31 97 1 0 0 0 0
31 98 1 0 0 0 0
33 99 1 0 0 0 0
34100 1 0 0 0 0
34101 1 0 0 0 0
35102 1 1 0 0 0
39103 1 0 0 0 0
40104 1 0 0 0 0
43105 1 0 0 0 0
46106 1 0 0 0 0
47107 1 0 0 0 0
47108 1 0 0 0 0
48109 1 0 0 0 0
48110 1 0 0 0 0
51111 1 6 0 0 0
52112 1 0 0 0 0
52113 1 0 0 0 0
52114 1 0 0 0 0
53115 1 1 0 0 0
54116 1 6 0 0 0
55117 1 0 0 0 0
55118 1 0 0 0 0
55119 1 0 0 0 0
56120 1 0 0 0 0
56121 1 0 0 0 0
56122 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010742
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])[C@](O[H])(O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C(=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]2([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H65NO12/c1-23(2)41-29(8)35(55-37(49)18-17-36(48)45-38-32(46)15-16-33(38)47)22-44(53,57-41)31(10)40(51)30(9)42-34(54-11)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-28(7)43(52)56-42/h12-14,17-18,20-21,23,26-27,29-31,34-35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,28-21-/t26-,27+,29-,30+,31+,34-,35-,39-,40-,41-,42+,44-/m0/s1
> <INCHI_KEY>
MYWSWSFOXLNABZ-VFIOWUAYSA-N
> <FORMULA>
C44H65NO12
> <MOLECULAR_WEIGHT>
799.999
> <EXACT_MASS>
799.450676537
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
122
> <JCHEM_AVERAGE_POLARIZABILITY>
87.83369605296527
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5S,6S)-2-hydroxy-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate
> <ALOGPS_LOGP>
4.35
> <JCHEM_LOGP>
5.840842286333333
> <ALOGPS_LOGS>
-5.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.688127935394283
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.590597906594569
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344327781459307
> <JCHEM_POLAR_SURFACE_AREA>
198.14999999999998
> <JCHEM_REFRACTIVITY>
220.4925000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.73e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5S,6S)-2-hydroxy-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010742 (Makinolide)
RDKit 3D
122124 0 0 0 0 0 0 0 0999 V2000
-4.1480 0.9425 3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 1.4776 2.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 1.8364 1.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8134 3.2575 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 3.9500 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 3.4017 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 3.0959 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 2.5214 -2.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 3.3047 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4138 2.2230 -1.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3086 2.6786 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2383 1.8076 0.0593 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8002 2.3536 1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4010 0.3034 0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6193 -0.2383 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2987 -0.2798 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 -1.2443 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 -1.5324 -3.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 -2.0605 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 -1.9395 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 -3.0950 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -0.8439 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.6727 1.9394 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1564 2.9286 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8302 -4.0093 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2073 -5.2964 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 -3.9008 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 -3.7508 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 -5.3350 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 -6.2661 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -6.2093 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -5.0184 -0.4321 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 2 0
5 6 1 0
6 7 2 0
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9 10 1 0
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55119 1 0
56120 1 0
56121 1 0
56122 1 0
M END
PDB for NP0010742 (Makinolide)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 -4.148 0.943 3.352 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.062 1.478 2.731 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.223 1.836 1.402 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.813 3.257 1.307 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.689 3.950 0.192 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.948 3.402 -1.104 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.134 3.096 -1.571 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.253 2.521 -2.963 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.405 3.305 -0.816 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.414 2.223 -1.140 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.309 2.679 -2.298 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.238 1.808 0.059 0.00 0.00 C+0 HETATM 13 O UNK 0 -6.800 2.354 1.245 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.401 0.303 0.148 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.619 -0.238 1.256 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.299 -0.280 -1.180 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.554 -1.244 -1.656 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.803 -1.532 -3.174 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.614 -2.061 -0.966 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.326 -1.940 -0.643 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.677 -3.095 0.122 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.426 -0.844 -0.977 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.785 -0.984 -2.160 0.00 0.00 O+0 HETATM 24 O UNK 0 -3.047 0.309 -0.406 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.318 0.898 0.572 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.480 0.081 1.515 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.671 1.045 2.407 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.383 -0.657 0.759 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.859 -1.510 -0.201 0.00 0.00 O+0 HETATM 30 C UNK 0 0.446 -1.488 1.752 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.346 -2.536 2.446 0.00 0.00 C+0 HETATM 32 C UNK 0 1.610 -2.061 1.028 0.00 0.00 C+0 HETATM 33 O UNK 0 2.357 -2.834 1.953 0.00 0.00 O+0 HETATM 34 C UNK 0 2.589 -0.958 0.606 0.00 0.00 C+0 HETATM 35 C UNK 0 3.913 -1.692 0.338 0.00 0.00 C+0 HETATM 36 O UNK 0 4.953 -0.828 0.029 0.00 0.00 O+0 HETATM 37 C UNK 0 6.116 -0.733 0.810 0.00 0.00 C+0 HETATM 38 O UNK 0 6.172 -1.473 1.808 0.00 0.00 O+0 HETATM 39 C UNK 0 7.210 0.176 0.496 0.00 0.00 C+0 HETATM 40 C UNK 0 8.241 0.178 1.305 0.00 0.00 C+0 HETATM 41 C UNK 0 9.405 1.035 1.115 0.00 0.00 C+0 HETATM 42 O UNK 0 10.330 0.941 1.967 0.00 0.00 O+0 HETATM 43 N UNK 0 9.513 1.928 0.048 0.00 0.00 N+0 HETATM 44 C UNK 0 10.575 2.803 -0.241 0.00 0.00 C+0 HETATM 45 C UNK 0 11.695 3.004 0.391 0.00 0.00 C+0 HETATM 46 O UNK 0 12.161 2.412 1.529 0.00 0.00 O+0 HETATM 47 C UNK 0 12.530 4.056 -0.310 0.00 0.00 C+0 HETATM 48 C UNK 0 11.967 4.072 -1.713 0.00 0.00 C+0 HETATM 49 C UNK 0 10.543 3.711 -1.429 0.00 0.00 C+0 HETATM 50 O UNK 0 9.527 4.072 -2.033 0.00 0.00 O+0 HETATM 51 C UNK 0 3.603 -2.626 -0.827 0.00 0.00 C+0 HETATM 52 C UNK 0 3.357 -1.785 -2.030 0.00 0.00 C+0 HETATM 53 C UNK 0 2.458 -3.537 -0.433 0.00 0.00 C+0 HETATM 54 C UNK 0 2.277 -4.652 -1.371 0.00 0.00 C+0 HETATM 55 C UNK 0 1.972 -4.343 -2.795 0.00 0.00 C+0 HETATM 56 C UNK 0 1.189 -5.615 -0.855 0.00 0.00 C+0 HETATM 57 O UNK 0 1.326 -2.818 -0.084 0.00 0.00 O+0 HETATM 58 H UNK 0 -5.063 1.566 3.357 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.903 0.840 4.469 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.413 -0.088 3.075 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.225 1.603 1.129 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.591 3.826 2.238 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.330 5.007 0.307 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.111 3.246 -1.808 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.016 3.032 -3.556 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.285 2.687 -3.512 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.434 1.443 -2.967 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.259 3.514 0.234 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.829 4.257 -1.269 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.827 1.361 -1.525 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.346 2.556 -1.957 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.127 2.013 -3.143 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.099 3.748 -2.535 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.270 2.236 -0.129 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.161 3.249 1.435 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.499 0.206 0.532 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.560 -0.227 1.060 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.787 0.343 2.196 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.914 -1.290 1.556 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.996 0.199 -1.930 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.801 -1.188 -3.462 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.094 -0.961 -3.785 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.717 -2.599 -3.360 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.036 -3.080 -0.637 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.340 -4.022 -0.021 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.736 -3.429 -0.356 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.671 -2.961 1.195 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.587 1.615 0.088 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.022 -0.579 2.184 0.00 0.00 H+0 HETATM 90 H UNK 0 0.374 1.013 2.046 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.663 0.720 3.463 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.965 2.102 2.258 0.00 0.00 H+0 HETATM 93 H UNK 0 0.327 0.047 0.291 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.325 -1.484 -1.050 0.00 0.00 H+0 HETATM 95 H UNK 0 0.817 -0.795 2.554 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.889 -3.129 1.658 0.00 0.00 H+0 HETATM 97 H UNK 0 0.294 -3.276 2.976 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.135 -2.155 3.117 0.00 0.00 H+0 HETATM 99 H UNK 0 2.463 -2.281 2.787 0.00 0.00 H+0 HETATM 100 H UNK 0 2.186 -0.526 -0.310 0.00 0.00 H+0 HETATM 101 H UNK 0 2.703 -0.238 1.428 0.00 0.00 H+0 HETATM 102 H UNK 0 4.076 -2.309 1.239 0.00 0.00 H+0 HETATM 103 H UNK 0 7.139 0.814 -0.387 0.00 0.00 H+0 HETATM 104 H UNK 0 8.251 -0.495 2.184 0.00 0.00 H+0 HETATM 105 H UNK 0 8.673 1.939 -0.632 0.00 0.00 H+0 HETATM 106 H UNK 0 12.156 2.929 2.420 0.00 0.00 H+0 HETATM 107 H UNK 0 12.432 5.031 0.193 0.00 0.00 H+0 HETATM 108 H UNK 0 13.575 3.691 -0.294 0.00 0.00 H+0 HETATM 109 H UNK 0 12.037 5.061 -2.161 0.00 0.00 H+0 HETATM 110 H UNK 0 12.442 3.277 -2.328 0.00 0.00 H+0 HETATM 111 H UNK 0 4.491 -3.266 -0.972 0.00 0.00 H+0 HETATM 112 H UNK 0 2.333 -1.805 -2.406 0.00 0.00 H+0 HETATM 113 H UNK 0 3.555 -0.716 -1.768 0.00 0.00 H+0 HETATM 114 H UNK 0 4.098 -1.995 -2.847 0.00 0.00 H+0 HETATM 115 H UNK 0 2.830 -4.009 0.544 0.00 0.00 H+0 HETATM 116 H UNK 0 3.207 -5.296 -1.351 0.00 0.00 H+0 HETATM 117 H UNK 0 2.832 -3.901 -3.341 0.00 0.00 H+0 HETATM 118 H UNK 0 1.055 -3.751 -2.891 0.00 0.00 H+0 HETATM 119 H UNK 0 1.821 -5.335 -3.311 0.00 0.00 H+0 HETATM 120 H UNK 0 1.626 -6.266 -0.087 0.00 0.00 H+0 HETATM 121 H UNK 0 0.862 -6.209 -1.741 0.00 0.00 H+0 HETATM 122 H UNK 0 0.377 -5.018 -0.432 0.00 0.00 H+0 CONECT 1 2 58 59 60 CONECT 2 1 3 CONECT 3 2 4 25 61 CONECT 4 3 5 62 CONECT 5 4 6 63 CONECT 6 5 7 64 CONECT 7 6 8 9 CONECT 8 7 65 66 67 CONECT 9 7 10 68 69 CONECT 10 9 11 12 70 CONECT 11 10 71 72 73 CONECT 12 10 13 14 74 CONECT 13 12 75 CONECT 14 12 15 16 76 CONECT 15 14 77 78 79 CONECT 16 14 17 80 CONECT 17 16 18 19 CONECT 18 17 81 82 83 CONECT 19 17 20 84 CONECT 20 19 21 22 CONECT 21 20 85 86 87 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 3 88 CONECT 26 25 27 28 89 CONECT 27 26 90 91 92 CONECT 28 26 29 30 93 CONECT 29 28 94 CONECT 30 28 31 32 95 CONECT 31 30 96 97 98 CONECT 32 30 33 34 57 CONECT 33 32 99 CONECT 34 32 35 100 101 CONECT 35 34 36 51 102 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 103 CONECT 40 39 41 104 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 105 CONECT 44 43 45 49 CONECT 45 44 46 47 CONECT 46 45 106 CONECT 47 45 48 107 108 CONECT 48 47 49 109 110 CONECT 49 48 50 44 CONECT 50 49 CONECT 51 35 52 53 111 CONECT 52 51 112 113 114 CONECT 53 51 54 57 115 CONECT 54 53 55 56 116 CONECT 55 54 117 118 119 CONECT 56 54 120 121 122 CONECT 57 53 32 CONECT 58 1 CONECT 59 1 CONECT 60 1 CONECT 61 3 CONECT 62 4 CONECT 63 5 CONECT 64 6 CONECT 65 8 CONECT 66 8 CONECT 67 8 CONECT 68 9 CONECT 69 9 CONECT 70 10 CONECT 71 11 CONECT 72 11 CONECT 73 11 CONECT 74 12 CONECT 75 13 CONECT 76 14 CONECT 77 15 CONECT 78 15 CONECT 79 15 CONECT 80 16 CONECT 81 18 CONECT 82 18 CONECT 83 18 CONECT 84 19 CONECT 85 21 CONECT 86 21 CONECT 87 21 CONECT 88 25 CONECT 89 26 CONECT 90 27 CONECT 91 27 CONECT 92 27 CONECT 93 28 CONECT 94 29 CONECT 95 30 CONECT 96 31 CONECT 97 31 CONECT 98 31 CONECT 99 33 CONECT 100 34 CONECT 101 34 CONECT 102 35 CONECT 103 39 CONECT 104 40 CONECT 105 43 CONECT 106 46 CONECT 107 47 CONECT 108 47 CONECT 109 48 CONECT 110 48 CONECT 111 51 CONECT 112 52 CONECT 113 52 CONECT 114 52 CONECT 115 53 CONECT 116 54 CONECT 117 55 CONECT 118 55 CONECT 119 55 CONECT 120 56 CONECT 121 56 CONECT 122 56 MASTER 0 0 0 0 0 0 0 0 122 0 248 0 END SMILES for NP0010742 (Makinolide)[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])[C@](O[H])(O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C(=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]2([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])C1([H])[H] INCHI for NP0010742 (Makinolide)InChI=1S/C44H65NO12/c1-23(2)41-29(8)35(55-37(49)18-17-36(48)45-38-32(46)15-16-33(38)47)22-44(53,57-41)31(10)40(51)30(9)42-34(54-11)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-28(7)43(52)56-42/h12-14,17-18,20-21,23,26-27,29-31,34-35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,28-21-/t26-,27+,29-,30+,31+,34-,35-,39-,40-,41-,42+,44-/m0/s1 3D Structure for NP0010742 (Makinolide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H65NO12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 799.9990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 799.45068 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5S,6S)-2-hydroxy-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5S,6S)-2-hydroxy-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@H]1\C=C/C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(C)\C(=O)O[C@@H]1[C@H](C)[C@H](O)[C@@H](C)[C@]1(O)C[C@H](OC(=O)\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](O1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H65NO12/c1-23(2)41-29(8)35(55-37(49)18-17-36(48)45-38-32(46)15-16-33(38)47)22-44(53,57-41)31(10)40(51)30(9)42-34(54-11)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-28(7)43(52)56-42/h12-14,17-18,20-21,23,26-27,29-31,34-35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,28-21-/t26-,27+,29-,30+,31+,34-,35-,39-,40-,41-,42+,44-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MYWSWSFOXLNABZ-VFIOWUAYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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