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Showing metabocard for N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate) (HMDB0249871)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 06:47:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:00:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0249871 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 21-(acetyloxy)-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-{4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl}-10,26,30-trioxa-31-azapentacyclo[25.2.1.1⁸,¹¹.0⁴,⁹.0⁵,²⁹]hentriaconta-1(29),2,4(9),5,7,11(31),12,14,24-nonaen-3-yl 2,2-dimethylpropanoate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 21-(acetyloxy)-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-{4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl}-10,26,30-trioxa-31-azapentacyclo[25.2.1.1⁸,¹¹.0⁴,⁹.0⁵,²⁹]hentriaconta-1(29),2,4(9),5,7,11(31),12,14,24-nonaen-3-yl 2,2-dimethylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,15-didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-o-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate))
Mrv1652309112108472D
72 78 0 0 0 0 999 V2000
9.1719 5.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6298 5.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1720 4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5264 3.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6666 3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5823 2.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2797 1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0617 0.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2376 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9463 1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5903 2.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1322 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6094 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7953 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0268 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8409 2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3637 3.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0724 3.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2583 3.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5951 4.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2334 3.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9569 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1179 5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7355 3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 1.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 -0.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6537 2.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 3.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8208 4.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 4.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 5.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 5.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3290 6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9399 5.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2942 6.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2937 6.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2446 6.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 6.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 6.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1313 7.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 6.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 5.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 4.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9316 5.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9007 0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7148 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0061 -0.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8202 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1115 -1.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7746 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4833 -1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8800 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6941 -3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2169 -2.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0310 -2.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3223 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7995 -4.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9854 -3.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4626 -4.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1364 -3.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9256 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3779 -0.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6692 -1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3839 2.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
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7 8 2 0 0 0 0
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16 17 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
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28 29 1 0 0 0 0
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31 30 1 4 0 0 0
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27 51 1 0 0 0 0
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52 53 2 0 0 0 0
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54 55 1 0 0 0 0
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66 67 1 0 0 0 0
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62 69 1 0 0 0 0
52 70 1 0 0 0 0
70 71 1 0 0 0 0
6 72 1 0 0 0 0
M END
3D MOL for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate))HMDB0249871
RDKit 3D
N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((...
149155 0 0 0 0 0 0 0 0999 V2000
2.5316 1.0084 -3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 0.5388 -2.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 0.9372 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 0.1786 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -0.8761 -0.8937 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3074 -0.6277 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0074 -1.8379 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7709 -2.9442 -1.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 -4.0254 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0061 -4.0213 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7232 -5.0904 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9939 -6.0815 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0647 -5.2155 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7464 -4.2986 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2238 -4.4153 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3888 -3.1847 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 -2.2165 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0391 0.5844 3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 1.5091 2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 1.5699 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 2.3694 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 3.4432 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2860 3.7552 4.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5740 2.0353 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 2.8297 -3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 3.9465 -3.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 3.2495 -3.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7416 -1.3179 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1382 -2.7072 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 -1.6638 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 -3.5418 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -1.2507 4.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 0.8457 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 0.9879 3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 0.8925 4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -2.2805 3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 -1.9616 5.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 0.5075 6.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 1.7183 5.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 0.8162 4.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 -0.0437 5.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 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 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
8 19 1 0
19 20 1 0
4 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
31 33 1 0
31 34 1 0
27 35 1 0
35 36 1 0
35 37 2 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
52 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
70 71 1 0
42 72 1 0
39 3 1 0
20 5 1 0
25 21 2 0
39 26 1 0
17 10 1 0
70 23 1 0
72 37 1 0
1 73 1 0
1 74 1 0
1 75 1 0
6 76 1 0
6 77 1 0
7 78 1 0
7 79 1 0
9 80 1 0
9 81 1 0
12 82 1 0
12 83 1 0
12 84 1 0
13 85 1 0
15 86 1 0
15 87 1 0
15 88 1 0
16 89 1 0
18 90 1 0
18 91 1 0
18 92 1 0
19 93 1 0
19 94 1 0
20 95 1 0
20 96 1 0
32 97 1 0
32 98 1 0
32 99 1 0
33100 1 0
33101 1 0
33102 1 0
34103 1 0
34104 1 0
34105 1 0
36106 1 0
36107 1 0
36108 1 0
40109 1 0
41110 1 0
43111 1 0
43112 1 0
43113 1 0
45114 1 0
46115 1 0
47116 1 0
49117 1 0
49118 1 0
49119 1 0
50120 1 0
51121 1 0
51122 1 0
51123 1 0
52124 1 0
55125 1 0
55126 1 0
55127 1 0
57128 1 0
58129 1 0
58130 1 0
58131 1 0
59132 1 0
60133 1 0
61134 1 0
62135 1 0
62136 1 0
62137 1 0
63138 1 0
64139 1 0
65140 1 0
66141 1 0
66142 1 0
66143 1 0
67144 1 0
68145 1 0
69146 1 0
71147 1 0
71148 1 0
71149 1 0
M END
3D SDF for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate))
Mrv1652309112108472D
72 78 0 0 0 0 999 V2000
9.1719 5.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6298 5.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1720 4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5264 3.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6666 3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5823 2.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2797 1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0617 0.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2376 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9463 1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5903 2.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1322 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6094 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7953 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0268 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8409 2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3637 3.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0724 3.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2583 3.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5951 4.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2334 3.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9569 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1179 5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7355 3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 1.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 -0.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6537 2.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 3.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8208 4.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 4.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 5.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 5.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3290 6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9399 5.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2942 6.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2937 6.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2446 6.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 6.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 6.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1313 7.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 6.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 5.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 4.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9316 5.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9007 0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7148 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0061 -0.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8202 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1115 -1.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5887 -2.2164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7746 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4833 -1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8800 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6941 -3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2169 -2.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0310 -2.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3223 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7995 -4.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9854 -3.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4626 -4.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1364 -3.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9256 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3779 -0.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6692 -1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3839 2.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
7 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
12 17 1 0 0 0 0
17 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 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
16 25 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
14 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
31 30 1 4 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 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 1 0 0 0 0
38 39 1 0 0 0 0
2 39 1 0 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
37 42 1 0 0 0 0
36 43 1 0 0 0 0
35 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
34 48 1 0 0 0 0
33 49 1 0 0 0 0
49 50 1 0 0 0 0
27 51 1 0 0 0 0
13 52 1 0 0 0 0
52 53 2 0 0 0 0
9 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
61 66 1 0 0 0 0
66 67 1 0 0 0 0
64 68 1 0 0 0 0
62 69 1 0 0 0 0
52 70 1 0 0 0 0
70 71 1 0 0 0 0
6 72 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0249871
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1C=COC2(C)OC3=C(C2O)C2=C(C4=C(N=C(O4)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(N1CCN(CC4=C(C)C=C(C)C=C4C)CC1)=C2OC)C(OC(=O)C(C)(C)C)=C3C
> <INCHI_IDENTIFIER>
InChI=1S/C57H77N3O12/c1-29-26-32(4)39(33(5)27-29)28-59-21-23-60(24-22-59)45-44-51-42-41(52(45)67-16)43-50(37(9)49(42)71-55(65)56(11,12)13)72-57(14,53(43)64)68-25-20-40(66-15)34(6)48(69-38(10)61)36(8)47(63)35(7)46(62)30(2)18-17-19-31(3)54(58-44)70-51/h17-20,25-27,30,34-36,40,46-48,53,62-64H,21-24,28H2,1-16H3
> <INCHI_KEY>
CGBMSJVNJLFYAU-UHFFFAOYSA-N
> <FORMULA>
C57H77N3O12
> <MOLECULAR_WEIGHT>
996.252
> <EXACT_MASS>
995.550724931
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
110.59199017983867
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
21-(acetyloxy)-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-{4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl}-10,26,30-trioxa-31-azapentacyclo[25.2.1.1^{8,11}.0^{4,9}.0^{5,29}]hentriaconta-1(29),2,4,6,8,11(31),12,14,24-nonaen-3-yl 2,2-dimethylpropanoate
> <ALOGPS_LOGP>
6.79
> <JCHEM_LOGP>
9.482311255666675
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.263623791859619
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.366884176695638
> <JCHEM_PKA_STRONGEST_BASIC>
8.200992840279794
> <JCHEM_POLAR_SURFACE_AREA>
182.72
> <JCHEM_REFRACTIVITY>
280.13439999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
21-(acetyloxy)-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-{4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl}-10,26,30-trioxa-31-azapentacyclo[25.2.1.1^{8,11}.0^{4,9}.0^{5,29}]hentriaconta-1(29),2,4,6,8,11(31),12,14,24-nonaen-3-yl 2,2-dimethylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate))HMDB0249871
RDKit 3D
N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((...
149155 0 0 0 0 0 0 0 0999 V2000
2.5316 1.0084 -3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 0.5388 -2.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 0.9372 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 0.1786 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -0.8761 -0.8937 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3074 -0.6277 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0074 -1.8379 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7709 -2.9442 -1.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 -4.0254 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0061 -4.0213 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7232 -5.0904 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9939 -6.0815 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0647 -5.2155 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7464 -4.2986 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2238 -4.4153 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0527 -3.2660 -2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6625 -3.1043 -2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0107 -1.9779 -2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 -3.1847 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 -2.2165 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 0.5183 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4827 -0.0838 1.9219 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 0.5844 3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 1.5091 2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 1.5699 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 2.3694 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 3.4432 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4147 3.8481 2.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5507 3.8101 2.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 3.3881 2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5347 4.2767 4.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 3.8419 4.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 5.7804 4.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 3.7552 4.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 4.1804 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 5.3283 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 3.8173 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 2.7837 -1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 2.0353 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 2.8297 -3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 3.9465 -3.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 3.2495 -3.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 2.2744 -2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 3.2133 -4.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5086 2.1597 -4.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 1.0636 -4.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0743 0.7041 -3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 0.2207 -4.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2748 0.9764 -4.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 -0.4171 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3429 -1.7098 -3.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3278 -0.3049 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4092 -1.2475 -1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7091 -0.9031 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7630 -1.9401 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9678 0.2997 -0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4491 -0.2979 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 1.0984 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -1.1301 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6556 -2.4812 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 -0.8805 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 -1.6143 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 -1.5827 2.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 -2.9061 2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 -0.9476 3.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0221 0.5512 3.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -1.4304 4.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 -1.1435 5.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -0.0316 5.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 0.4230 4.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 0.7474 5.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 4.4093 -2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 1.8706 -4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 0.1846 -4.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 1.3392 -3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 -0.6360 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 0.2874 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 -2.1239 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0150 -1.6586 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4614 -4.2011 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 -5.0098 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6492 -6.9573 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7493 -5.6410 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1141 -6.4695 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6303 -6.0450 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6688 -3.8440 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4769 -3.8434 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5330 -5.4603 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5619 -2.5217 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1104 -1.0319 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 -2.2318 -3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6551 -1.8099 -3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -4.1939 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 -3.3402 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 -2.1612 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -2.5902 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 3.6194 4.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2478 4.6718 5.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 2.9832 5.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 6.2212 4.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 6.0833 5.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 6.2988 3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 3.8447 4.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 4.4450 5.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4189 2.7480 5.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 6.1182 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 5.1604 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 5.7598 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6073 1.9731 -3.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 3.6611 -4.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 1.2887 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 2.5187 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 2.2717 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7627 2.3531 -5.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 0.1364 -4.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4440 1.5509 -2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6922 1.0182 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9912 2.0314 -4.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0362 0.6858 -4.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -0.6002 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4315 -1.7513 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1618 -1.6542 -4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 -2.5929 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8862 0.6821 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7140 -1.4645 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5023 -2.6484 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9606 -2.5034 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 -0.7646 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 1.4695 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8972 1.7726 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 1.2327 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 -1.1610 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 -2.6584 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 0.1665 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 -1.3139 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 -1.3179 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1382 -2.7072 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 -1.6638 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 -3.5418 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -1.2507 4.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 0.8457 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 0.9879 3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 0.8925 4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -2.2805 3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 -1.9616 5.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 0.5075 6.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 1.7183 5.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 0.8162 4.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 -0.0437 5.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 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 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
8 19 1 0
19 20 1 0
4 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
31 33 1 0
31 34 1 0
27 35 1 0
35 36 1 0
35 37 2 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
52 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
70 71 1 0
42 72 1 0
39 3 1 0
20 5 1 0
25 21 2 0
39 26 1 0
17 10 1 0
70 23 1 0
72 37 1 0
1 73 1 0
1 74 1 0
1 75 1 0
6 76 1 0
6 77 1 0
7 78 1 0
7 79 1 0
9 80 1 0
9 81 1 0
12 82 1 0
12 83 1 0
12 84 1 0
13 85 1 0
15 86 1 0
15 87 1 0
15 88 1 0
16 89 1 0
18 90 1 0
18 91 1 0
18 92 1 0
19 93 1 0
19 94 1 0
20 95 1 0
20 96 1 0
32 97 1 0
32 98 1 0
32 99 1 0
33100 1 0
33101 1 0
33102 1 0
34103 1 0
34104 1 0
34105 1 0
36106 1 0
36107 1 0
36108 1 0
40109 1 0
41110 1 0
43111 1 0
43112 1 0
43113 1 0
45114 1 0
46115 1 0
47116 1 0
49117 1 0
49118 1 0
49119 1 0
50120 1 0
51121 1 0
51122 1 0
51123 1 0
52124 1 0
55125 1 0
55126 1 0
55127 1 0
57128 1 0
58129 1 0
58130 1 0
58131 1 0
59132 1 0
60133 1 0
61134 1 0
62135 1 0
62136 1 0
62137 1 0
63138 1 0
64139 1 0
65140 1 0
66141 1 0
66142 1 0
66143 1 0
67144 1 0
68145 1 0
69146 1 0
71147 1 0
71148 1 0
71149 1 0
M END
PDB for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate))HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 17.121 11.128 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 16.109 9.967 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.121 8.806 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 17.783 7.416 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 18.044 5.898 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.887 4.366 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 17.322 2.934 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 16.915 1.448 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 15.377 1.376 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.833 2.817 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 16.035 3.780 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 13.313 3.067 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.338 1.875 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.818 2.125 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.274 3.566 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.250 4.757 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.770 4.507 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 13.745 5.699 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 13.202 7.140 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 11.682 7.389 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 14.178 8.331 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 15.369 7.355 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.986 9.307 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 15.153 9.522 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.706 6.198 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 8.736 3.494 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 8.329 2.008 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.616 1.162 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 9.688 -0.376 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 7.286 3.276 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 6.820 4.744 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.768 6.283 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.132 7.779 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 7.887 9.121 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.976 10.210 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.318 10.965 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.814 11.330 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.353 11.277 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.821 10.812 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 15.482 12.202 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 13.615 12.795 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 11.657 12.862 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 9.753 12.398 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 8.045 11.437 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 8.642 12.857 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 7.712 14.084 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 10.170 13.049 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.660 10.052 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 5.699 8.344 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 5.472 9.867 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 8.651 0.502 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.881 0.435 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 14.401 0.185 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 14.945 -1.256 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 16.464 -1.505 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 17.008 -2.946 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 16.032 -4.137 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 14.513 -3.888 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 13.969 -2.447 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 16.576 -5.578 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 18.096 -5.828 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 19.072 -4.636 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 20.591 -4.886 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 21.135 -6.327 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 20.159 -7.518 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 18.639 -7.268 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 17.664 -8.460 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 22.655 -6.576 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 18.528 -3.196 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 11.905 -0.757 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 12.449 -2.198 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 19.383 4.002 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 39 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 72 CONECT 7 6 8 11 CONECT 8 7 9 CONECT 9 8 10 53 CONECT 10 9 11 12 CONECT 11 10 7 CONECT 12 10 13 17 CONECT 13 12 14 52 CONECT 14 13 15 28 CONECT 15 14 16 26 CONECT 16 15 17 25 CONECT 17 16 12 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 CONECT 25 16 CONECT 26 15 27 CONECT 27 26 28 30 51 CONECT 28 27 14 29 CONECT 29 28 CONECT 30 27 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 49 CONECT 34 33 35 48 CONECT 35 34 36 44 CONECT 36 35 37 43 CONECT 37 36 38 42 CONECT 38 37 39 41 CONECT 39 38 2 40 CONECT 40 39 CONECT 41 38 CONECT 42 37 CONECT 43 36 CONECT 44 35 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 34 CONECT 49 33 50 CONECT 50 49 CONECT 51 27 CONECT 52 13 53 70 CONECT 53 52 9 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 61 CONECT 61 60 62 66 CONECT 62 61 63 69 CONECT 63 62 64 CONECT 64 63 65 68 CONECT 65 64 66 CONECT 66 65 61 67 CONECT 67 66 CONECT 68 64 CONECT 69 62 CONECT 70 52 71 CONECT 71 70 CONECT 72 6 MASTER 0 0 0 0 0 0 0 0 72 0 156 0 END 3D PDB for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate))COMPND HMDB0249871 HETATM 1 C1 UNL 1 2.532 1.008 -3.599 1.00 0.00 C HETATM 2 O1 UNL 1 1.544 0.539 -2.735 1.00 0.00 O HETATM 3 C2 UNL 1 1.385 0.937 -1.404 1.00 0.00 C HETATM 4 C3 UNL 1 2.078 0.179 -0.500 1.00 0.00 C HETATM 5 N1 UNL 1 2.894 -0.876 -0.894 1.00 0.00 N HETATM 6 C4 UNL 1 4.307 -0.628 -1.172 1.00 0.00 C HETATM 7 C5 UNL 1 5.007 -1.838 -0.532 1.00 0.00 C HETATM 8 N2 UNL 1 4.771 -2.944 -1.432 1.00 0.00 N HETATM 9 C6 UNL 1 5.573 -4.025 -1.024 1.00 0.00 C HETATM 10 C7 UNL 1 7.006 -4.021 -1.271 1.00 0.00 C HETATM 11 C8 UNL 1 7.723 -5.090 -0.678 1.00 0.00 C HETATM 12 C9 UNL 1 6.994 -6.081 0.143 1.00 0.00 C HETATM 13 C10 UNL 1 9.065 -5.216 -0.855 1.00 0.00 C HETATM 14 C11 UNL 1 9.746 -4.299 -1.617 1.00 0.00 C HETATM 15 C12 UNL 1 11.224 -4.415 -1.807 1.00 0.00 C HETATM 16 C13 UNL 1 9.053 -3.266 -2.192 1.00 0.00 C HETATM 17 C14 UNL 1 7.663 -3.104 -2.033 1.00 0.00 C HETATM 18 C15 UNL 1 7.011 -1.978 -2.780 1.00 0.00 C HETATM 19 C16 UNL 1 3.389 -3.185 -1.635 1.00 0.00 C HETATM 20 C17 UNL 1 2.424 -2.217 -1.035 1.00 0.00 C HETATM 21 C18 UNL 1 1.959 0.518 0.827 1.00 0.00 C HETATM 22 N3 UNL 1 2.483 -0.084 1.922 1.00 0.00 N HETATM 23 C19 UNL 1 2.039 0.584 3.003 1.00 0.00 C HETATM 24 O2 UNL 1 1.319 1.509 2.526 1.00 0.00 O HETATM 25 C20 UNL 1 1.189 1.570 1.236 1.00 0.00 C HETATM 26 C21 UNL 1 0.488 2.369 0.372 1.00 0.00 C HETATM 27 C22 UNL 1 -0.309 3.443 0.815 1.00 0.00 C HETATM 28 O3 UNL 1 -0.415 3.848 2.125 1.00 0.00 O HETATM 29 C23 UNL 1 -1.551 3.810 2.870 1.00 0.00 C HETATM 30 O4 UNL 1 -2.609 3.388 2.369 1.00 0.00 O HETATM 31 C24 UNL 1 -1.535 4.277 4.296 1.00 0.00 C HETATM 32 C25 UNL 1 -2.809 3.842 4.971 1.00 0.00 C HETATM 33 C26 UNL 1 -1.475 5.780 4.414 1.00 0.00 C HETATM 34 C27 UNL 1 -0.286 3.755 4.985 1.00 0.00 C HETATM 35 C28 UNL 1 -1.047 4.180 -0.083 1.00 0.00 C HETATM 36 C29 UNL 1 -1.868 5.328 0.365 1.00 0.00 C HETATM 37 C30 UNL 1 -0.967 3.817 -1.407 1.00 0.00 C HETATM 38 C31 UNL 1 -0.183 2.784 -1.900 1.00 0.00 C HETATM 39 C32 UNL 1 0.574 2.035 -1.039 1.00 0.00 C HETATM 40 C33 UNL 1 -0.524 2.830 -3.337 1.00 0.00 C HETATM 41 O5 UNL 1 0.038 3.946 -3.972 1.00 0.00 O HETATM 42 C34 UNL 1 -2.063 3.249 -3.232 1.00 0.00 C HETATM 43 C35 UNL 1 -2.617 2.274 -2.148 1.00 0.00 C HETATM 44 O6 UNL 1 -2.755 3.213 -4.347 1.00 0.00 O HETATM 45 C36 UNL 1 -3.509 2.160 -4.859 1.00 0.00 C HETATM 46 C37 UNL 1 -3.958 1.064 -4.391 1.00 0.00 C HETATM 47 C38 UNL 1 -5.074 0.704 -3.479 1.00 0.00 C HETATM 48 O7 UNL 1 -6.135 0.221 -4.309 1.00 0.00 O HETATM 49 C39 UNL 1 -7.275 0.976 -4.182 1.00 0.00 C HETATM 50 C40 UNL 1 -4.764 -0.417 -2.518 1.00 0.00 C HETATM 51 C41 UNL 1 -5.343 -1.710 -3.161 1.00 0.00 C HETATM 52 C42 UNL 1 -5.328 -0.305 -1.174 1.00 0.00 C HETATM 53 O8 UNL 1 -6.409 -1.248 -1.006 1.00 0.00 O HETATM 54 C43 UNL 1 -7.709 -0.903 -0.732 1.00 0.00 C HETATM 55 C44 UNL 1 -8.763 -1.940 -0.583 1.00 0.00 C HETATM 56 O9 UNL 1 -7.968 0.300 -0.617 1.00 0.00 O HETATM 57 C45 UNL 1 -4.449 -0.298 0.045 1.00 0.00 C HETATM 58 C46 UNL 1 -4.273 1.098 0.616 1.00 0.00 C HETATM 59 C47 UNL 1 -3.254 -1.130 0.096 1.00 0.00 C HETATM 60 O10 UNL 1 -3.656 -2.481 0.291 1.00 0.00 O HETATM 61 C48 UNL 1 -2.209 -0.880 1.149 1.00 0.00 C HETATM 62 C49 UNL 1 -0.954 -1.614 0.602 1.00 0.00 C HETATM 63 C50 UNL 1 -2.479 -1.583 2.458 1.00 0.00 C HETATM 64 O11 UNL 1 -2.055 -2.906 2.323 1.00 0.00 O HETATM 65 C51 UNL 1 -1.856 -0.948 3.677 1.00 0.00 C HETATM 66 C52 UNL 1 -2.022 0.551 3.652 1.00 0.00 C HETATM 67 C53 UNL 1 -0.538 -1.430 4.059 1.00 0.00 C HETATM 68 C54 UNL 1 0.318 -1.143 5.004 1.00 0.00 C HETATM 69 C55 UNL 1 1.224 -0.032 5.242 1.00 0.00 C HETATM 70 C56 UNL 1 2.215 0.423 4.439 1.00 0.00 C HETATM 71 C57 UNL 1 3.514 0.747 5.047 1.00 0.00 C HETATM 72 O12 UNL 1 -1.690 4.409 -2.511 1.00 0.00 O HETATM 73 H1 UNL 1 2.131 1.871 -4.198 1.00 0.00 H HETATM 74 H2 UNL 1 2.811 0.185 -4.306 1.00 0.00 H HETATM 75 H3 UNL 1 3.465 1.339 -3.117 1.00 0.00 H HETATM 76 H4 UNL 1 4.529 -0.636 -2.235 1.00 0.00 H HETATM 77 H5 UNL 1 4.667 0.287 -0.685 1.00 0.00 H HETATM 78 H6 UNL 1 4.439 -2.124 0.409 1.00 0.00 H HETATM 79 H7 UNL 1 6.015 -1.659 -0.217 1.00 0.00 H HETATM 80 H8 UNL 1 5.461 -4.201 0.101 1.00 0.00 H HETATM 81 H9 UNL 1 5.166 -5.010 -1.437 1.00 0.00 H HETATM 82 H10 UNL 1 7.649 -6.957 0.334 1.00 0.00 H HETATM 83 H11 UNL 1 6.749 -5.641 1.126 1.00 0.00 H HETATM 84 H12 UNL 1 6.114 -6.470 -0.394 1.00 0.00 H HETATM 85 H13 UNL 1 9.630 -6.045 -0.397 1.00 0.00 H HETATM 86 H14 UNL 1 11.669 -3.844 -0.944 1.00 0.00 H HETATM 87 H15 UNL 1 11.477 -3.843 -2.703 1.00 0.00 H HETATM 88 H16 UNL 1 11.533 -5.460 -1.795 1.00 0.00 H HETATM 89 H17 UNL 1 9.562 -2.522 -2.805 1.00 0.00 H HETATM 90 H18 UNL 1 7.110 -1.032 -2.241 1.00 0.00 H HETATM 91 H19 UNL 1 6.036 -2.232 -3.191 1.00 0.00 H HETATM 92 H20 UNL 1 7.655 -1.810 -3.718 1.00 0.00 H HETATM 93 H21 UNL 1 3.161 -4.194 -1.174 1.00 0.00 H HETATM 94 H22 UNL 1 3.177 -3.340 -2.718 1.00 0.00 H HETATM 95 H23 UNL 1 1.537 -2.161 -1.738 1.00 0.00 H HETATM 96 H24 UNL 1 2.023 -2.590 -0.059 1.00 0.00 H HETATM 97 H25 UNL 1 -3.560 3.619 4.186 1.00 0.00 H HETATM 98 H26 UNL 1 -3.248 4.672 5.592 1.00 0.00 H HETATM 99 H27 UNL 1 -2.625 2.983 5.657 1.00 0.00 H HETATM 100 H28 UNL 1 -2.478 6.221 4.615 1.00 0.00 H HETATM 101 H29 UNL 1 -0.856 6.083 5.311 1.00 0.00 H HETATM 102 H30 UNL 1 -1.074 6.299 3.542 1.00 0.00 H HETATM 103 H31 UNL 1 0.540 3.845 4.242 1.00 0.00 H HETATM 104 H32 UNL 1 -0.002 4.445 5.815 1.00 0.00 H HETATM 105 H33 UNL 1 -0.419 2.748 5.368 1.00 0.00 H HETATM 106 H34 UNL 1 -1.711 6.118 -0.441 1.00 0.00 H HETATM 107 H35 UNL 1 -2.944 5.160 0.375 1.00 0.00 H HETATM 108 H36 UNL 1 -1.412 5.760 1.257 1.00 0.00 H HETATM 109 H37 UNL 1 -0.607 1.973 -3.959 1.00 0.00 H HETATM 110 H38 UNL 1 0.423 3.661 -4.840 1.00 0.00 H HETATM 111 H39 UNL 1 -2.440 1.289 -2.594 1.00 0.00 H HETATM 112 H40 UNL 1 -3.624 2.519 -1.904 1.00 0.00 H HETATM 113 H41 UNL 1 -1.982 2.272 -1.235 1.00 0.00 H HETATM 114 H42 UNL 1 -3.763 2.353 -5.946 1.00 0.00 H HETATM 115 H43 UNL 1 -3.421 0.136 -4.751 1.00 0.00 H HETATM 116 H44 UNL 1 -5.444 1.551 -2.877 1.00 0.00 H HETATM 117 H45 UNL 1 -7.692 1.018 -3.178 1.00 0.00 H HETATM 118 H46 UNL 1 -6.991 2.031 -4.483 1.00 0.00 H HETATM 119 H47 UNL 1 -8.036 0.686 -4.939 1.00 0.00 H HETATM 120 H48 UNL 1 -3.672 -0.600 -2.572 1.00 0.00 H HETATM 121 H49 UNL 1 -6.432 -1.751 -2.989 1.00 0.00 H HETATM 122 H50 UNL 1 -5.162 -1.654 -4.257 1.00 0.00 H HETATM 123 H51 UNL 1 -4.830 -2.593 -2.767 1.00 0.00 H HETATM 124 H52 UNL 1 -5.886 0.682 -1.097 1.00 0.00 H HETATM 125 H53 UNL 1 -9.714 -1.464 -0.272 1.00 0.00 H HETATM 126 H54 UNL 1 -8.502 -2.648 0.238 1.00 0.00 H HETATM 127 H55 UNL 1 -8.961 -2.503 -1.513 1.00 0.00 H HETATM 128 H56 UNL 1 -5.151 -0.765 0.843 1.00 0.00 H HETATM 129 H57 UNL 1 -3.256 1.469 0.551 1.00 0.00 H HETATM 130 H58 UNL 1 -4.897 1.773 -0.045 1.00 0.00 H HETATM 131 H59 UNL 1 -4.741 1.233 1.615 1.00 0.00 H HETATM 132 H60 UNL 1 -2.747 -1.161 -0.892 1.00 0.00 H HETATM 133 H61 UNL 1 -4.497 -2.658 -0.207 1.00 0.00 H HETATM 134 H62 UNL 1 -1.963 0.166 1.325 1.00 0.00 H HETATM 135 H63 UNL 1 -0.123 -1.314 1.236 1.00 0.00 H HETATM 136 H64 UNL 1 -0.742 -1.318 -0.444 1.00 0.00 H HETATM 137 H65 UNL 1 -1.138 -2.707 0.588 1.00 0.00 H HETATM 138 H66 UNL 1 -3.580 -1.664 2.649 1.00 0.00 H HETATM 139 H67 UNL 1 -2.699 -3.542 2.711 1.00 0.00 H HETATM 140 H68 UNL 1 -2.581 -1.251 4.526 1.00 0.00 H HETATM 141 H69 UNL 1 -3.005 0.846 3.216 1.00 0.00 H HETATM 142 H70 UNL 1 -1.165 0.988 3.152 1.00 0.00 H HETATM 143 H71 UNL 1 -1.948 0.893 4.728 1.00 0.00 H HETATM 144 H72 UNL 1 -0.183 -2.280 3.390 1.00 0.00 H HETATM 145 H73 UNL 1 0.386 -1.962 5.831 1.00 0.00 H HETATM 146 H74 UNL 1 1.073 0.508 6.210 1.00 0.00 H HETATM 147 H75 UNL 1 3.429 1.718 5.600 1.00 0.00 H HETATM 148 H76 UNL 1 4.377 0.816 4.381 1.00 0.00 H HETATM 149 H77 UNL 1 3.841 -0.044 5.808 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 CONECT 3 4 4 39 CONECT 4 5 21 CONECT 5 6 20 CONECT 6 7 76 77 CONECT 7 8 78 79 CONECT 8 9 19 CONECT 9 10 80 81 CONECT 10 11 11 17 CONECT 11 12 13 CONECT 12 82 83 84 CONECT 13 14 14 85 CONECT 14 15 16 CONECT 15 86 87 88 CONECT 16 17 17 89 CONECT 17 18 CONECT 18 90 91 92 CONECT 19 20 93 94 CONECT 20 95 96 CONECT 21 22 25 25 CONECT 22 23 23 CONECT 23 24 70 CONECT 24 25 CONECT 25 26 CONECT 26 27 27 39 CONECT 27 28 35 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 33 34 CONECT 32 97 98 99 CONECT 33 100 101 102 CONECT 34 103 104 105 CONECT 35 36 37 37 CONECT 36 106 107 108 CONECT 37 38 72 CONECT 38 39 39 40 CONECT 40 41 42 109 CONECT 41 110 CONECT 42 43 44 72 CONECT 43 111 112 113 CONECT 44 45 CONECT 45 46 46 114 CONECT 46 47 115 CONECT 47 48 50 116 CONECT 48 49 CONECT 49 117 118 119 CONECT 50 51 52 120 CONECT 51 121 122 123 CONECT 52 53 57 124 CONECT 53 54 CONECT 54 55 56 56 CONECT 55 125 126 127 CONECT 57 58 59 128 CONECT 58 129 130 131 CONECT 59 60 61 132 CONECT 60 133 CONECT 61 62 63 134 CONECT 62 135 136 137 CONECT 63 64 65 138 CONECT 64 139 CONECT 65 66 67 140 CONECT 66 141 142 143 CONECT 67 68 68 144 CONECT 68 69 145 CONECT 69 70 70 146 CONECT 70 71 CONECT 71 147 148 149 END SMILES for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate))COC1C=COC2(C)OC3=C(C2O)C2=C(C4=C(N=C(O4)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(N1CCN(CC4=C(C)C=C(C)C=C4C)CC1)=C2OC)C(OC(=O)C(C)(C)C)=C3C INCHI for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate))InChI=1S/C57H77N3O12/c1-29-26-32(4)39(33(5)27-29)28-59-21-23-60(24-22-59)45-44-51-42-41(52(45)67-16)43-50(37(9)49(42)71-55(65)56(11,12)13)72-57(14,53(43)64)68-25-20-40(66-15)34(6)48(69-38(10)61)36(8)47(63)35(7)46(62)30(2)18-17-19-31(3)54(58-44)70-51/h17-20,25-27,30,34-36,40,46-48,53,62-64H,21-24,28H2,1-16H3 Structure for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate))
3D Structure for HMDB0249871 (N,15-Didehydro-11,15-dideoxo-1-deoxy-1,15-epoxy-11-hydroxy-4-O-methyl-3-(4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)rifamycin 8-(2,2-dimethylpropanoate)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H77N3O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 996.252 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 995.550724931 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 21-(acetyloxy)-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-{4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl}-10,26,30-trioxa-31-azapentacyclo[25.2.1.1^{8,11}.0^{4,9}.0^{5,29}]hentriaconta-1(29),2,4,6,8,11(31),12,14,24-nonaen-3-yl 2,2-dimethylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 21-(acetyloxy)-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-{4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl}-10,26,30-trioxa-31-azapentacyclo[25.2.1.1^{8,11}.0^{4,9}.0^{5,29}]hentriaconta-1(29),2,4,6,8,11(31),12,14,24-nonaen-3-yl 2,2-dimethylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1C=COC2(C)OC3=C(C2O)C2=C(C4=C(N=C(O4)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(N1CCN(CC4=C(C)C=C(C)C=C4C)CC1)=C2OC)C(OC(=O)C(C)(C)C)=C3C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H77N3O12/c1-29-26-32(4)39(33(5)27-29)28-59-21-23-60(24-22-59)45-44-51-42-41(52(45)67-16)43-50(37(9)49(42)71-55(65)56(11,12)13)72-57(14,53(43)64)68-25-20-40(66-15)34(6)48(69-38(10)61)36(8)47(63)35(7)46(62)30(2)18-17-19-31(3)54(58-44)70-51/h17-20,25-27,30,34-36,40,46-48,53,62-64H,21-24,28H2,1-16H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CGBMSJVNJLFYAU-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Naphthofurans | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Naphthofurans | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 188912 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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