Showing NP-Card for PI-087 (NP0014684)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:47:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014684 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PI-087 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PI-087 is found in Streptomyces and Streptomyces matensis. PI-087 was first documented in 1989 (PMID: 2632093). Based on a literature review very few articles have been published on PI-087. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014684 (PI-087)
Mrv1652307042107083D
125133 0 0 0 0 999 V2000
13.4591 0.2061 -3.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2993 0.3960 -1.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9700 0.6283 -1.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6847 1.2175 -0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8411 0.3142 0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6327 -0.0704 1.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5306 -1.5921 1.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4513 -2.1083 2.2499 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4966 -0.9433 2.5624 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9321 -0.4631 1.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 -0.6588 1.3091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9413 0.7102 1.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5223 0.6962 0.8044 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2731 -0.1239 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1815 -0.9538 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -0.7500 -1.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5903 -1.0801 -2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -1.7425 -0.7050 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3194 -1.3336 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 -2.0893 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 0.0882 -0.3980 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3731 0.1682 0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1000 0.3147 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1418 2.2426 -0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.7633 -0.3507 0.5731 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9668 0.0036 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9214 0.8338 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7605 1.3928 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5312 2.3517 1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.3805 0.2585 0.9119 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1833 -0.6425 2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3230 0.8014 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3133 0.3843 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.1620 0.0099 3.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4233 0.3507 2.8616 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4775 -0.1852 3.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4079 2.4858 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6028 2.6413 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1814 1.5307 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3665 1.5080 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7244 1.1788 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1795 -0.6036 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.8071 -2.8868 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7107 -1.3922 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5461 1.3845 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 1.0978 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 1.7892 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 0.3928 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4131 -1.8457 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2726 -2.6928 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 -2.0599 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 1.0847 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 1.5156 -3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 1.7045 -3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 2.9474 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 1.1809 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 1.1873 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1133 -0.7125 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4914 -0.7345 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8365 0.7591 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1866 -1.5330 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3884 -1.9366 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8303 0.2210 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2832 -1.2423 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7929 -1.3633 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4547 -1.4460 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3361 -0.4347 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0596 1.0868 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4482 1.6043 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0541 -0.5559 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7140 1.1589 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5815 0.0072 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9162 1.1800 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8134 -0.0962 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8837 -2.4283 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1601 -0.7013 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0172 -2.5130 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3415 -1.5880 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5715 1.4796 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4555 -0.3159 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6108 0.5132 4.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1889 -1.1606 4.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0040 3.3119 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2145 3.5292 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 56 1 0 0 0 0
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58 59 1 0 0 0 0
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64 65 2 0 0 0 0
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M END
3D MOL for NP0014684 (PI-087)
RDKit 3D
125133 0 0 0 0 0 0 0 0999 V2000
13.4591 0.2061 -3.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2993 0.3960 -1.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9700 0.6283 -1.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6847 1.2175 -0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8411 0.3142 0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6327 -0.0704 1.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5306 -1.5921 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4513 -2.1083 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4966 -0.9433 2.5624 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9321 -0.4631 1.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 -0.6588 1.3091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9413 0.7102 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 0.6962 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 -0.1239 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1815 -0.9538 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -0.7500 -1.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5903 -1.0801 -2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -1.7425 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -1.3336 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6647 0.0882 -0.3980 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3731 0.1682 0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1000 0.3147 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.9668 0.0036 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1833 -0.6425 2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3230 0.8014 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3133 0.3843 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.1620 0.0099 3.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.4985 -1.9845 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.8071 -2.8868 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7107 -1.3922 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1988 -1.1964 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 1.3845 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 1.0978 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 1.7892 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 0.3928 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4804 2.9474 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 1.1809 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1866 -1.5330 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3884 -1.9366 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8303 0.2210 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2832 -1.2423 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7929 -1.3633 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4547 -1.4460 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3361 -0.4347 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0596 1.0868 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4482 1.6043 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0541 -0.5559 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7140 1.1589 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5815 0.0072 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9162 1.1800 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8134 -0.0962 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 -1.5247 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1959 -1.0579 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5038 0.9385 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 -2.4283 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1601 -0.7013 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0172 -2.5130 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3415 -1.5880 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5715 1.4796 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4555 -0.3159 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6108 0.5132 4.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1889 -1.1606 4.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0040 3.3119 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2145 3.5292 -0.3301 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 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
16 15 1 1
16 17 1 0
16 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 1
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 1
27 29 1 0
24 30 1 0
30 31 2 0
30 32 1 0
32 33 2 0
33 34 1 0
34 35 2 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 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
41 51 1 0
51 52 1 0
51 53 1 0
36 54 2 0
54 55 1 0
33 56 1 0
56 57 2 0
14 58 1 0
58 59 1 0
59 60 1 0
9 61 1 0
61 62 1 0
62 63 1 0
4 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
66 2 1 0
62 6 1 0
59 11 1 0
29 16 1 0
54 32 1 0
27 21 1 0
53 37 1 0
56 23 1 0
50 43 1 0
1 68 1 0
1 69 1 0
1 70 1 0
2 71 1 1
4 72 1 6
6 73 1 6
7 74 1 0
7 75 1 0
8 76 1 0
8 77 1 0
9 78 1 1
11 79 1 1
12 80 1 0
12 81 1 0
13 82 1 0
13 83 1 0
14 84 1 6
17 85 1 0
17 86 1 0
17 87 1 0
18 88 1 0
18 89 1 0
22 90 1 0
25 91 1 0
26 92 1 0
28 93 1 0
29 94 1 0
29 95 1 0
34 96 1 0
35 97 1 0
37 98 1 6
38 99 1 0
38100 1 0
39101 1 6
40102 1 0
41103 1 1
43104 1 1
44105 1 0
45106 1 0
48107 1 6
49108 1 0
49109 1 0
49110 1 0
51111 1 1
52112 1 0
52113 1 0
52114 1 0
55115 1 0
59116 1 1
60117 1 0
60118 1 0
60119 1 0
62120 1 6
63121 1 0
63122 1 0
63123 1 0
64124 1 0
65125 1 0
M END
3D SDF for NP0014684 (PI-087)
Mrv1652307042107083D
125133 0 0 0 0 999 V2000
13.4591 0.2061 -3.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2993 0.3960 -1.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9700 0.6283 -1.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6847 1.2175 -0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8411 0.3142 0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6327 -0.0704 1.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5306 -1.5921 1.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4513 -2.1083 2.2499 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4966 -0.9433 2.5624 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9321 -0.4631 1.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 -0.6588 1.3091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9413 0.7102 1.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5223 0.6962 0.8044 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2731 -0.1239 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1815 -0.9538 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -0.7500 -1.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5903 -1.0801 -2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -1.7425 -0.7050 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3194 -1.3336 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 -2.0893 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 0.0882 -0.3980 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3731 0.1682 0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1000 0.3147 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5063 0.7044 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 1.2255 -2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 1.3415 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 0.9756 -1.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1418 2.2426 -0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 0.6598 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9510 0.7528 -2.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3203 1.1184 -3.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9575 0.3840 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 -0.0134 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4566 -0.4094 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8065 -0.4137 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2783 -0.0200 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7148 0.1308 -0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4683 -1.1644 -0.9930 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9333 -0.6856 -1.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6555 -1.6342 -1.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5031 -0.3457 0.1043 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6541 0.3888 0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7633 -0.3507 0.5731 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9668 0.0036 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9214 0.8338 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7605 1.3928 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5312 2.3517 1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7096 0.7974 -0.0350 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.1259 0.3530 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8749 -0.2647 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3805 0.2585 0.9119 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1833 -0.6425 2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3230 0.8014 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3133 0.3843 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7589 0.7637 -2.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 -0.0436 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 -0.4042 1.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3798 -0.7905 -0.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2111 -1.3926 0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5402 -1.5949 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1620 0.0099 3.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4233 0.3507 2.8616 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4775 -0.1852 3.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4079 2.4858 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6028 2.6413 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1814 1.5307 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3665 1.5080 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7244 1.1788 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1795 -0.6036 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4808 -0.1358 -3.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6863 -0.5142 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5796 1.4387 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8445 0.4471 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3082 -1.9378 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4985 -1.9845 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8092 -2.5817 3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8071 -2.8868 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7107 -1.3922 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1988 -1.1964 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 1.3845 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 1.0978 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 1.7892 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 0.3928 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 0.5934 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 -0.1586 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -1.5858 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4131 -1.8457 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2726 -2.6928 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 -2.0599 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 1.0847 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 1.5156 -3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 1.7045 -3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 2.9474 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 1.1809 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 1.1873 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1133 -0.7125 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4914 -0.7345 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8365 0.7591 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1866 -1.5330 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3884 -1.9366 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8303 0.2210 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2832 -1.2423 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7929 -1.3633 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4547 -1.4460 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3361 -0.4347 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0596 1.0868 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4482 1.6043 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0541 -0.5559 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7140 1.1589 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5815 0.0072 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9162 1.1800 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8134 -0.0962 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 -1.5247 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1959 -1.0579 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5038 0.9385 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 -2.4283 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1601 -0.7013 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0172 -2.5130 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3415 -1.5880 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5715 1.4796 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4555 -0.3159 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6108 0.5132 4.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1889 -1.1606 4.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0040 3.3119 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2145 3.5292 -0.3301 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 1 0 0 0 0
9 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 1 0 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 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 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
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
41 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
36 54 2 0 0 0 0
54 55 1 0 0 0 0
33 56 1 0 0 0 0
56 57 2 0 0 0 0
14 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
9 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
4 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 2 1 0 0 0 0
62 6 1 0 0 0 0
59 11 1 0 0 0 0
29 16 1 0 0 0 0
54 32 1 0 0 0 0
27 21 1 0 0 0 0
53 37 1 0 0 0 0
56 23 1 0 0 0 0
50 43 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
2 71 1 1 0 0 0
4 72 1 6 0 0 0
6 73 1 6 0 0 0
7 74 1 0 0 0 0
7 75 1 0 0 0 0
8 76 1 0 0 0 0
8 77 1 0 0 0 0
9 78 1 1 0 0 0
11 79 1 1 0 0 0
12 80 1 0 0 0 0
12 81 1 0 0 0 0
13 82 1 0 0 0 0
13 83 1 0 0 0 0
14 84 1 6 0 0 0
17 85 1 0 0 0 0
17 86 1 0 0 0 0
17 87 1 0 0 0 0
18 88 1 0 0 0 0
18 89 1 0 0 0 0
22 90 1 0 0 0 0
25 91 1 0 0 0 0
26 92 1 0 0 0 0
28 93 1 0 0 0 0
29 94 1 0 0 0 0
29 95 1 0 0 0 0
34 96 1 0 0 0 0
35 97 1 0 0 0 0
37 98 1 6 0 0 0
38 99 1 0 0 0 0
38100 1 0 0 0 0
39101 1 6 0 0 0
40102 1 0 0 0 0
41103 1 1 0 0 0
43104 1 1 0 0 0
44105 1 0 0 0 0
45106 1 0 0 0 0
48107 1 6 0 0 0
49108 1 0 0 0 0
49109 1 0 0 0 0
49110 1 0 0 0 0
51111 1 1 0 0 0
52112 1 0 0 0 0
52113 1 0 0 0 0
52114 1 0 0 0 0
55115 1 0 0 0 0
59116 1 1 0 0 0
60117 1 0 0 0 0
60118 1 0 0 0 0
60119 1 0 0 0 0
62120 1 6 0 0 0
63121 1 0 0 0 0
63122 1 0 0 0 0
63123 1 0 0 0 0
64124 1 0 0 0 0
65125 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014684
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(=O)C1=C(C2=O)[C@@]2(O[H])C(=O)C([H])([H])[C@@](O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C(=O)C([H])=C5[H])C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)C([H])=C2[H])C([H])([H])[H])[C@]([H])(O[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-38(62-24(33)3)65-34-12-16-40(63-25(34)4)67-47(6)20-36(53)49(58)42-29(17-18-48(49,57)21-47)44(55)41-28(45(42)56)8-7-27(43(41)54)35-19-32(52)46(26(5)59-35)66-39-14-10-31(51)23(2)61-39/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33-,34-,35+,37-,38-,39-,40-,46+,47-,48-,49-/m0/s1
> <INCHI_KEY>
UKWGAYLBMIKNLS-XURVNGJNSA-N
> <FORMULA>
C49H58O18
> <MOLECULAR_WEIGHT>
934.985
> <EXACT_MASS>
934.362315028
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
98.19056018671918
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione
> <ALOGPS_LOGP>
2.87
> <JCHEM_LOGP>
4.2624902283333315
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.15458183976003
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789803741996848
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2297237583918763
> <JCHEM_POLAR_SURFACE_AREA>
249.33999999999992
> <JCHEM_REFRACTIVITY>
235.88970000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014684 (PI-087)
RDKit 3D
125133 0 0 0 0 0 0 0 0999 V2000
13.4591 0.2061 -3.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2993 0.3960 -1.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9700 0.6283 -1.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6847 1.2175 -0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8411 0.3142 0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6327 -0.0704 1.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5306 -1.5921 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4513 -2.1083 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4966 -0.9433 2.5624 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9321 -0.4631 1.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 -0.6588 1.3091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9413 0.7102 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 0.6962 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 -0.1239 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1815 -0.9538 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -0.7500 -1.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5903 -1.0801 -2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3194 -1.3336 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 -2.0893 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.9668 0.0036 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.8749 -0.2647 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3805 0.2585 0.9119 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1833 -0.6425 2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3230 0.8014 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1034 -0.0436 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3798 -0.7905 -0.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2111 -1.3926 0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5402 -1.5949 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1620 0.0099 3.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4233 0.3507 2.8616 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4775 -0.1852 3.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4079 2.4858 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6028 2.6413 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1814 1.5307 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3665 1.5080 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7244 1.1788 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1795 -0.6036 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4808 -0.1358 -3.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6863 -0.5142 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5796 1.4387 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8445 0.4471 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3082 -1.9378 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4985 -1.9845 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8092 -2.5817 3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8071 -2.8868 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7107 -1.3922 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1988 -1.1964 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 1.3845 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 1.0978 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 1.7892 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 0.3928 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 0.5934 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 -0.1586 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -1.5858 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4131 -1.8457 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2726 -2.6928 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 -2.0599 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 1.0847 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 1.5156 -3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 1.7045 -3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 2.9474 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 1.1809 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 1.1873 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1133 -0.7125 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4914 -0.7345 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8365 0.7591 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3884 -1.9366 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8303 0.2210 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2832 -1.2423 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7929 -1.3633 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4547 -1.4460 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3361 -0.4347 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0596 1.0868 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4482 1.6043 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0541 -0.5559 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7140 1.1589 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5815 0.0072 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9162 1.1800 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8134 -0.0962 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 -1.5247 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1959 -1.0579 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5038 0.9385 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 -2.4283 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1601 -0.7013 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0172 -2.5130 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3415 -1.5880 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5715 1.4796 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4555 -0.3159 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6108 0.5132 4.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1889 -1.1606 4.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0040 3.3119 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2145 3.5292 -0.3301 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
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65125 1 0
M END
PDB for NP0014684 (PI-087)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 13.459 0.206 -3.095 0.00 0.00 C+0 HETATM 2 C UNK 0 13.299 0.396 -1.595 0.00 0.00 C+0 HETATM 3 O UNK 0 11.970 0.628 -1.361 0.00 0.00 O+0 HETATM 4 C UNK 0 11.685 1.218 -0.121 0.00 0.00 C+0 HETATM 5 O UNK 0 11.841 0.314 0.920 0.00 0.00 O+0 HETATM 6 C UNK 0 10.633 -0.070 1.443 0.00 0.00 C+0 HETATM 7 C UNK 0 10.531 -1.592 1.351 0.00 0.00 C+0 HETATM 8 C UNK 0 9.451 -2.108 2.250 0.00 0.00 C+0 HETATM 9 C UNK 0 8.497 -0.943 2.562 0.00 0.00 C+0 HETATM 10 O UNK 0 7.932 -0.463 1.419 0.00 0.00 O+0 HETATM 11 C UNK 0 6.573 -0.659 1.309 0.00 0.00 C+0 HETATM 12 C UNK 0 5.941 0.710 1.270 0.00 0.00 C+0 HETATM 13 C UNK 0 4.522 0.696 0.804 0.00 0.00 C+0 HETATM 14 C UNK 0 4.273 -0.124 -0.429 0.00 0.00 C+0 HETATM 15 O UNK 0 3.182 -0.954 -0.183 0.00 0.00 O+0 HETATM 16 C UNK 0 2.108 -0.750 -1.084 0.00 0.00 C+0 HETATM 17 C UNK 0 2.590 -1.080 -2.505 0.00 0.00 C+0 HETATM 18 C UNK 0 1.069 -1.742 -0.705 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.319 -1.334 -0.797 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.204 -2.089 -1.183 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.665 0.088 -0.398 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.373 0.168 0.974 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.100 0.315 -0.659 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.506 0.704 -1.855 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.509 1.226 -2.792 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.240 1.341 -2.466 0.00 0.00 C+0 HETATM 27 C UNK 0 0.237 0.976 -1.125 0.00 0.00 C+0 HETATM 28 O UNK 0 0.142 2.243 -0.384 0.00 0.00 O+0 HETATM 29 C UNK 0 1.694 0.660 -1.072 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.951 0.753 -2.157 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.320 1.118 -3.303 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.957 0.384 -1.153 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.541 -0.013 0.083 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.457 -0.409 1.028 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.806 -0.414 0.751 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.278 -0.020 -0.479 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.715 0.131 -0.784 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.468 -1.164 -0.993 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.933 -0.686 -1.246 0.00 0.00 C+0 HETATM 40 O UNK 0 -11.656 -1.634 -1.929 0.00 0.00 O+0 HETATM 41 C UNK 0 -11.503 -0.346 0.104 0.00 0.00 C+0 HETATM 42 O UNK 0 -12.654 0.389 0.124 0.00 0.00 O+0 HETATM 43 C UNK 0 -13.763 -0.351 0.573 0.00 0.00 C+0 HETATM 44 C UNK 0 -13.967 0.004 2.027 0.00 0.00 C+0 HETATM 45 C UNK 0 -14.921 0.834 2.356 0.00 0.00 C+0 HETATM 46 C UNK 0 -15.761 1.393 1.323 0.00 0.00 C+0 HETATM 47 O UNK 0 -16.531 2.352 1.500 0.00 0.00 O+0 HETATM 48 C UNK 0 -15.710 0.797 -0.035 0.00 0.00 C+0 HETATM 49 C UNK 0 -17.126 0.353 -0.424 0.00 0.00 C+0 HETATM 50 O UNK 0 -14.875 -0.265 -0.185 0.00 0.00 O+0 HETATM 51 C UNK 0 -10.380 0.259 0.912 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.183 -0.643 2.104 0.00 0.00 C+0 HETATM 53 O UNK 0 -9.323 0.801 0.307 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.313 0.384 -1.433 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.759 0.764 -2.634 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.103 -0.044 0.325 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.696 -0.404 1.465 0.00 0.00 O+0 HETATM 58 O UNK 0 5.380 -0.791 -0.816 0.00 0.00 O+0 HETATM 59 C UNK 0 6.211 -1.393 0.052 0.00 0.00 C+0 HETATM 60 C UNK 0 7.540 -1.595 -0.729 0.00 0.00 C+0 HETATM 61 O UNK 0 9.162 0.010 3.339 0.00 0.00 O+0 HETATM 62 C UNK 0 10.423 0.351 2.862 0.00 0.00 C+0 HETATM 63 C UNK 0 11.477 -0.185 3.776 0.00 0.00 C+0 HETATM 64 C UNK 0 12.408 2.486 0.094 0.00 0.00 C+0 HETATM 65 C UNK 0 13.603 2.641 -0.428 0.00 0.00 C+0 HETATM 66 C UNK 0 14.181 1.531 -1.216 0.00 0.00 C+0 HETATM 67 O UNK 0 15.367 1.508 -1.570 0.00 0.00 O+0 HETATM 68 H UNK 0 13.724 1.179 -3.568 0.00 0.00 H+0 HETATM 69 H UNK 0 14.180 -0.604 -3.274 0.00 0.00 H+0 HETATM 70 H UNK 0 12.481 -0.136 -3.523 0.00 0.00 H+0 HETATM 71 H UNK 0 13.686 -0.514 -1.101 0.00 0.00 H+0 HETATM 72 H UNK 0 10.580 1.439 -0.199 0.00 0.00 H+0 HETATM 73 H UNK 0 9.845 0.447 0.846 0.00 0.00 H+0 HETATM 74 H UNK 0 10.308 -1.938 0.329 0.00 0.00 H+0 HETATM 75 H UNK 0 11.498 -1.984 1.668 0.00 0.00 H+0 HETATM 76 H UNK 0 9.809 -2.582 3.168 0.00 0.00 H+0 HETATM 77 H UNK 0 8.807 -2.887 1.751 0.00 0.00 H+0 HETATM 78 H UNK 0 7.711 -1.392 3.201 0.00 0.00 H+0 HETATM 79 H UNK 0 6.199 -1.196 2.223 0.00 0.00 H+0 HETATM 80 H UNK 0 6.546 1.385 0.659 0.00 0.00 H+0 HETATM 81 H UNK 0 5.926 1.098 2.324 0.00 0.00 H+0 HETATM 82 H UNK 0 4.245 1.789 0.659 0.00 0.00 H+0 HETATM 83 H UNK 0 3.807 0.393 1.636 0.00 0.00 H+0 HETATM 84 H UNK 0 4.040 0.593 -1.264 0.00 0.00 H+0 HETATM 85 H UNK 0 2.876 -0.159 -3.037 0.00 0.00 H+0 HETATM 86 H UNK 0 1.750 -1.586 -3.010 0.00 0.00 H+0 HETATM 87 H UNK 0 3.413 -1.846 -2.455 0.00 0.00 H+0 HETATM 88 H UNK 0 1.273 -2.693 -1.273 0.00 0.00 H+0 HETATM 89 H UNK 0 1.237 -2.060 0.370 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.029 1.085 1.163 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.830 1.516 -3.803 0.00 0.00 H+0 HETATM 92 H UNK 0 0.494 1.704 -3.176 0.00 0.00 H+0 HETATM 93 H UNK 0 0.480 2.947 -0.998 0.00 0.00 H+0 HETATM 94 H UNK 0 2.117 1.181 -0.159 0.00 0.00 H+0 HETATM 95 H UNK 0 2.150 1.187 -1.966 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.113 -0.713 1.994 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.491 -0.735 1.560 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.836 0.759 -1.661 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.187 -1.533 -2.038 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.388 -1.937 -0.281 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.830 0.221 -1.860 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.283 -1.242 -2.625 0.00 0.00 H+0 HETATM 103 H UNK 0 -11.793 -1.363 0.530 0.00 0.00 H+0 HETATM 104 H UNK 0 -13.455 -1.446 0.662 0.00 0.00 H+0 HETATM 105 H UNK 0 -13.336 -0.435 2.772 0.00 0.00 H+0 HETATM 106 H UNK 0 -15.060 1.087 3.395 0.00 0.00 H+0 HETATM 107 H UNK 0 -15.448 1.604 -0.743 0.00 0.00 H+0 HETATM 108 H UNK 0 -17.054 -0.556 -1.052 0.00 0.00 H+0 HETATM 109 H UNK 0 -17.714 1.159 -0.882 0.00 0.00 H+0 HETATM 110 H UNK 0 -17.581 0.007 0.550 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.916 1.180 1.407 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.813 -0.096 2.993 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.582 -1.525 1.976 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.196 -1.058 2.426 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.504 0.939 -3.174 0.00 0.00 H+0 HETATM 116 H UNK 0 5.884 -2.428 0.312 0.00 0.00 H+0 HETATM 117 H UNK 0 8.160 -0.701 -0.546 0.00 0.00 H+0 HETATM 118 H UNK 0 8.017 -2.513 -0.410 0.00 0.00 H+0 HETATM 119 H UNK 0 7.341 -1.588 -1.837 0.00 0.00 H+0 HETATM 120 H UNK 0 10.572 1.480 2.860 0.00 0.00 H+0 HETATM 121 H UNK 0 12.456 -0.316 3.241 0.00 0.00 H+0 HETATM 122 H UNK 0 11.611 0.513 4.646 0.00 0.00 H+0 HETATM 123 H UNK 0 11.189 -1.161 4.180 0.00 0.00 H+0 HETATM 124 H UNK 0 12.004 3.312 0.661 0.00 0.00 H+0 HETATM 125 H UNK 0 14.214 3.529 -0.330 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 1 3 66 71 CONECT 3 2 4 CONECT 4 3 5 64 72 CONECT 5 4 6 CONECT 6 5 7 62 73 CONECT 7 6 8 74 75 CONECT 8 7 9 76 77 CONECT 9 8 10 61 78 CONECT 10 9 11 CONECT 11 10 12 59 79 CONECT 12 11 13 80 81 CONECT 13 12 14 82 83 CONECT 14 13 15 58 84 CONECT 15 14 16 CONECT 16 15 17 18 29 CONECT 17 16 85 86 87 CONECT 18 16 19 88 89 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 27 CONECT 22 21 90 CONECT 23 21 24 56 CONECT 24 23 25 30 CONECT 25 24 26 91 CONECT 26 25 27 92 CONECT 27 26 28 29 21 CONECT 28 27 93 CONECT 29 27 16 94 95 CONECT 30 24 31 32 CONECT 31 30 CONECT 32 30 33 54 CONECT 33 32 34 56 CONECT 34 33 35 96 CONECT 35 34 36 97 CONECT 36 35 37 54 CONECT 37 36 38 53 98 CONECT 38 37 39 99 100 CONECT 39 38 40 41 101 CONECT 40 39 102 CONECT 41 39 42 51 103 CONECT 42 41 43 CONECT 43 42 44 50 104 CONECT 44 43 45 105 CONECT 45 44 46 106 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 107 CONECT 49 48 108 109 110 CONECT 50 48 43 CONECT 51 41 52 53 111 CONECT 52 51 112 113 114 CONECT 53 51 37 CONECT 54 36 55 32 CONECT 55 54 115 CONECT 56 33 57 23 CONECT 57 56 CONECT 58 14 59 CONECT 59 58 60 11 116 CONECT 60 59 117 118 119 CONECT 61 9 62 CONECT 62 61 63 6 120 CONECT 63 62 121 122 123 CONECT 64 4 65 124 CONECT 65 64 66 125 CONECT 66 65 67 2 CONECT 67 66 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 2 CONECT 72 4 CONECT 73 6 CONECT 74 7 CONECT 75 7 CONECT 76 8 CONECT 77 8 CONECT 78 9 CONECT 79 11 CONECT 80 12 CONECT 81 12 CONECT 82 13 CONECT 83 13 CONECT 84 14 CONECT 85 17 CONECT 86 17 CONECT 87 17 CONECT 88 18 CONECT 89 18 CONECT 90 22 CONECT 91 25 CONECT 92 26 CONECT 93 28 CONECT 94 29 CONECT 95 29 CONECT 96 34 CONECT 97 35 CONECT 98 37 CONECT 99 38 CONECT 100 38 CONECT 101 39 CONECT 102 40 CONECT 103 41 CONECT 104 43 CONECT 105 44 CONECT 106 45 CONECT 107 48 CONECT 108 49 CONECT 109 49 CONECT 110 49 CONECT 111 51 CONECT 112 52 CONECT 113 52 CONECT 114 52 CONECT 115 55 CONECT 116 59 CONECT 117 60 CONECT 118 60 CONECT 119 60 CONECT 120 62 CONECT 121 63 CONECT 122 63 CONECT 123 63 CONECT 124 64 CONECT 125 65 MASTER 0 0 0 0 0 0 0 0 125 0 266 0 END SMILES for NP0014684 (PI-087)[H]OC1=C(C([H])=C([H])C2=C1C(=O)C1=C(C2=O)[C@@]2(O[H])C(=O)C([H])([H])[C@@](O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C(=O)C([H])=C5[H])C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)C([H])=C2[H])C([H])([H])[H])[C@]([H])(O[H])C1([H])[H] INCHI for NP0014684 (PI-087)InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-38(62-24(33)3)65-34-12-16-40(63-25(34)4)67-47(6)20-36(53)49(58)42-29(17-18-48(49,57)21-47)44(55)41-28(45(42)56)8-7-27(43(41)54)35-19-32(52)46(26(5)59-35)66-39-14-10-31(51)23(2)61-39/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33-,34-,35+,37-,38-,39-,40-,46+,47-,48-,49-/m0/s1 3D Structure for NP0014684 (PI-087) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H58O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 934.9850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 934.36232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@H](CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1)O[C@H]1CC[C@H](O[C@@]2(C)CC(=O)[C@]3(O)C4=C(C=C[C@]3(O)C2)C(=O)C2=C(C=CC([C@H]3C[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)C(=O)C=C5)[C@@H](C)O3)=C2O)C4=O)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-38(62-24(33)3)65-34-12-16-40(63-25(34)4)67-47(6)20-36(53)49(58)42-29(17-18-48(49,57)21-47)44(55)41-28(45(42)56)8-7-27(43(41)54)35-19-32(52)46(26(5)59-35)66-39-14-10-31(51)23(2)61-39/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33-,34-,35+,37-,38-,39-,40-,46+,47-,48-,49-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UKWGAYLBMIKNLS-XURVNGJNSA-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 | NPA006989 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437074 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101532654 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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