Showing NP-Card for Dehydroxyaquayamycin B (NP0015856)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:00:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015856 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dehydroxyaquayamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dehydroxyaquayamycin B is found in Streptomyces. Based on a literature review very few articles have been published on Dehydroxyaquayamycin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015856 (Dehydroxyaquayamycin B)
Mrv1652307042107123D
90 96 0 0 0 0 999 V2000
13.2232 -0.5491 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7281 -0.4620 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0145 -0.6215 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6194 -0.5462 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0286 -0.7217 -1.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9586 -0.3075 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5586 -0.2542 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9237 -0.0453 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6531 0.1112 3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0103 0.0652 3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6662 -0.1405 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0484 -0.2216 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 0.0256 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 0.2088 3.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6587 -0.1146 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -0.3110 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -0.4184 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 -0.3268 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5112 -0.1353 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 -0.2173 -0.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3140 1.1088 -0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1857 0.7222 -0.0322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9042 1.8461 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 0.3415 -1.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4824 -0.5718 -1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 -0.0724 -1.6466 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3628 -0.1544 -3.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8944 -0.1393 -2.9968 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4203 -0.9781 -1.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7221 -0.0958 -0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9593 -0.2277 -0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8037 -0.9587 1.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5116 -0.0099 2.2653 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6911 0.9401 2.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8514 0.1678 2.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6626 1.6807 0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8618 2.6117 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7432 0.8692 -0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 -1.7897 -1.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4000 -3.0747 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 -0.8459 -0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -0.1632 -2.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3719 0.8272 -3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -0.8497 -1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 -0.0289 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 0.1642 2.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7795 -0.3914 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2397 -0.5707 -1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6106 -0.9394 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4479 -1.3128 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6460 0.4152 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5567 -0.8174 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5583 -0.9067 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1036 0.2699 4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6013 0.1893 4.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5525 -0.0870 3.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -0.5632 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -0.4522 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -0.8471 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 1.7373 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 1.5856 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -0.1401 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 1.8201 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 1.3035 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 0.9767 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 -0.8818 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 0.8561 -3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -0.6058 -3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2736 0.8957 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2433 -1.6393 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5040 -1.0099 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9279 -1.6158 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 -1.5816 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5746 0.5515 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5102 -0.5957 3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6129 1.6658 3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1326 -0.2330 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 2.3180 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3402 2.6198 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5517 3.6470 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6447 2.3386 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 -2.0155 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3920 -3.1498 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 -3.7806 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3429 -3.5766 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 -1.0316 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 1.1844 -2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 0.5052 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 1.7580 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 0.2738 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 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
11 12 2 0 0 0 0
8 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 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
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
29 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
24 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
19 45 2 0 0 0 0
45 46 1 0 0 0 0
16 47 1 0 0 0 0
47 48 2 0 0 0 0
12 2 1 0 0 0 0
45 15 1 0 0 0 0
11 6 1 0 0 0 0
44 20 1 0 0 0 0
47 7 1 0 0 0 0
41 26 1 0 0 0 0
38 31 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
3 52 1 0 0 0 0
5 53 1 0 0 0 0
9 54 1 0 0 0 0
10 55 1 0 0 0 0
12 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
20 59 1 1 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 1 0 0 0
23 63 1 0 0 0 0
24 64 1 6 0 0 0
26 65 1 1 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 6 0 0 0
31 71 1 6 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 1 0 0 0
35 77 1 0 0 0 0
36 78 1 6 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
39 82 1 6 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
42 86 1 6 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
46 90 1 0 0 0 0
M END
3D MOL for NP0015856 (Dehydroxyaquayamycin B)
RDKit 3D
90 96 0 0 0 0 0 0 0 0999 V2000
13.2232 -0.5491 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7281 -0.4620 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0145 -0.6215 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6194 -0.5462 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0286 -0.7217 -1.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9586 -0.3075 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5586 -0.2542 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9237 -0.0453 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6531 0.1112 3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0103 0.0652 3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6662 -0.1405 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0484 -0.2216 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 0.0256 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 0.2088 3.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6587 -0.1146 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -0.3110 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -0.4184 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 -0.3268 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5112 -0.1353 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 -0.2173 -0.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3140 1.1088 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 0.7222 -0.0322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9042 1.8461 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 0.3415 -1.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4824 -0.5718 -1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 -0.0724 -1.6466 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3628 -0.1544 -3.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -0.1393 -2.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4203 -0.9781 -1.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7221 -0.0958 -0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9593 -0.2277 -0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8037 -0.9587 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5116 -0.0099 2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6911 0.9401 2.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8514 0.1678 2.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6626 1.6807 0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8618 2.6117 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7432 0.8692 -0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 -1.7897 -1.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4000 -3.0747 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 -0.8459 -0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -0.1632 -2.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3719 0.8272 -3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -0.8497 -1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 -0.0289 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 0.1642 2.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7795 -0.3914 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2397 -0.5707 -1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6106 -0.9394 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4479 -1.3128 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6460 0.4152 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5567 -0.8174 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5583 -0.9067 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1036 0.2699 4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6013 0.1893 4.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5525 -0.0870 3.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -0.5632 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -0.4522 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -0.8471 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 1.7373 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 1.5856 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -0.1401 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 1.8201 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 1.3035 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 0.9767 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 -0.8818 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 0.8561 -3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -0.6058 -3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2736 0.8957 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2433 -1.6393 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5040 -1.0099 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9279 -1.6158 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 -1.5816 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5746 0.5515 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5102 -0.5957 3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6129 1.6658 3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1326 -0.2330 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 2.3180 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3402 2.6198 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5517 3.6470 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6447 2.3386 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 -2.0155 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3920 -3.1498 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 -3.7806 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3429 -3.5766 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 -1.0316 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 1.1844 -2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 0.5052 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 1.7580 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 0.2738 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
8 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
29 39 1 0
39 40 1 0
39 41 1 0
24 42 1 0
42 43 1 0
42 44 1 0
19 45 2 0
45 46 1 0
16 47 1 0
47 48 2 0
12 2 1 0
45 15 1 0
11 6 1 0
44 20 1 0
47 7 1 0
41 26 1 0
38 31 1 0
1 49 1 0
1 50 1 0
1 51 1 0
3 52 1 0
5 53 1 0
9 54 1 0
10 55 1 0
12 56 1 0
17 57 1 0
18 58 1 0
20 59 1 1
21 60 1 0
21 61 1 0
22 62 1 1
23 63 1 0
24 64 1 6
26 65 1 1
27 66 1 0
27 67 1 0
28 68 1 0
28 69 1 0
29 70 1 6
31 71 1 6
32 72 1 0
32 73 1 0
33 74 1 0
33 75 1 0
34 76 1 1
35 77 1 0
36 78 1 6
37 79 1 0
37 80 1 0
37 81 1 0
39 82 1 6
40 83 1 0
40 84 1 0
40 85 1 0
42 86 1 6
43 87 1 0
43 88 1 0
43 89 1 0
46 90 1 0
M END
3D SDF for NP0015856 (Dehydroxyaquayamycin B)
Mrv1652307042107123D
90 96 0 0 0 0 999 V2000
13.2232 -0.5491 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7281 -0.4620 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0145 -0.6215 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6194 -0.5462 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0286 -0.7217 -1.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9586 -0.3075 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5586 -0.2542 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9237 -0.0453 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6531 0.1112 3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0103 0.0652 3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6662 -0.1405 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0484 -0.2216 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 0.0256 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 0.2088 3.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6587 -0.1146 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -0.3110 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -0.4184 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 -0.3268 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5112 -0.1353 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 -0.2173 -0.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3140 1.1088 -0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1857 0.7222 -0.0322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9042 1.8461 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 0.3415 -1.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4824 -0.5718 -1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 -0.0724 -1.6466 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3628 -0.1544 -3.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8944 -0.1393 -2.9968 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4203 -0.9781 -1.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7221 -0.0958 -0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9593 -0.2277 -0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8037 -0.9587 1.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5116 -0.0099 2.2653 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6911 0.9401 2.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8514 0.1678 2.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6626 1.6807 0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8618 2.6117 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7432 0.8692 -0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 -1.7897 -1.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4000 -3.0747 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 -0.8459 -0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -0.1632 -2.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3719 0.8272 -3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -0.8497 -1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 -0.0289 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 0.1642 2.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7795 -0.3914 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2397 -0.5707 -1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6106 -0.9394 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4479 -1.3128 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6460 0.4152 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5567 -0.8174 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5583 -0.9067 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1036 0.2699 4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6013 0.1893 4.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5525 -0.0870 3.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -0.5632 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -0.4522 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -0.8471 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 1.7373 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 1.5856 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -0.1401 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 1.8201 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 1.3035 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 0.9767 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 -0.8818 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 0.8561 -3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -0.6058 -3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2736 0.8957 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2433 -1.6393 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5040 -1.0099 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9279 -1.6158 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 -1.5816 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5746 0.5515 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5102 -0.5957 3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6129 1.6658 3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1326 -0.2330 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 2.3180 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3402 2.6198 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5517 3.6470 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6447 2.3386 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 -2.0155 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3920 -3.1498 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 -3.7806 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3429 -3.5766 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 -1.0316 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 1.1844 -2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 0.5052 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 1.7580 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 0.2738 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 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
11 12 2 0 0 0 0
8 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 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
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
29 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
24 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
19 45 2 0 0 0 0
45 46 1 0 0 0 0
16 47 1 0 0 0 0
47 48 2 0 0 0 0
12 2 1 0 0 0 0
45 15 1 0 0 0 0
11 6 1 0 0 0 0
44 20 1 0 0 0 0
47 7 1 0 0 0 0
41 26 1 0 0 0 0
38 31 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
3 52 1 0 0 0 0
5 53 1 0 0 0 0
9 54 1 0 0 0 0
10 55 1 0 0 0 0
12 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
20 59 1 1 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 1 0 0 0
23 63 1 0 0 0 0
24 64 1 6 0 0 0
26 65 1 1 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 6 0 0 0
31 71 1 6 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 1 0 0 0
35 77 1 0 0 0 0
36 78 1 6 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
39 82 1 6 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
42 86 1 6 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
46 90 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015856
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(C([H])=C([H])C3=C2C(=O)C2=C(C3=O)C(O[H])=C(C([H])=C2[H])[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(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[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])=C([H])C(=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C37H42O11/c1-16-13-20-5-6-22-32(31(20)25(39)14-16)35(42)23-8-7-21(34(41)33(23)36(22)43)28-15-26(40)37(19(4)44-28)48-30-12-10-27(18(3)46-30)47-29-11-9-24(38)17(2)45-29/h5-8,13-14,17-19,24,26-30,37-41H,9-12,15H2,1-4H3/t17-,18-,19+,24-,26+,27-,28+,29-,30-,37+/m0/s1
> <INCHI_KEY>
CLHUYSRBASDRTG-HXVZGSLLSA-N
> <FORMULA>
C37H42O11
> <MOLECULAR_WEIGHT>
662.732
> <EXACT_MASS>
662.272712172
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
90
> <JCHEM_AVERAGE_POLARIZABILITY>
72.87102439979527
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,8-dihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dihydrotetraphene-7,12-dione
> <ALOGPS_LOGP>
3.39
> <JCHEM_LOGP>
5.215087618000002
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.866331151373709
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.75970927387081
> <JCHEM_PKA_STRONGEST_BASIC>
-3.150846782070988
> <JCHEM_POLAR_SURFACE_AREA>
161.21
> <JCHEM_REFRACTIVITY>
174.21170000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,8-dihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyltetraphene-7,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015856 (Dehydroxyaquayamycin B)
RDKit 3D
90 96 0 0 0 0 0 0 0 0999 V2000
13.2232 -0.5491 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7281 -0.4620 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0145 -0.6215 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6194 -0.5462 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0286 -0.7217 -1.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9586 -0.3075 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5586 -0.2542 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9237 -0.0453 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6531 0.1112 3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0103 0.0652 3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6662 -0.1405 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0484 -0.2216 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 0.0256 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 0.2088 3.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6587 -0.1146 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -0.3110 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -0.4184 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 -0.3268 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5112 -0.1353 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 -0.2173 -0.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3140 1.1088 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 0.7222 -0.0322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9042 1.8461 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 0.3415 -1.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4824 -0.5718 -1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 -0.0724 -1.6466 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3628 -0.1544 -3.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -0.1393 -2.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4203 -0.9781 -1.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7221 -0.0958 -0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9593 -0.2277 -0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8037 -0.9587 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5116 -0.0099 2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6911 0.9401 2.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8514 0.1678 2.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6626 1.6807 0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8618 2.6117 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7432 0.8692 -0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 -1.7897 -1.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4000 -3.0747 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 -0.8459 -0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -0.1632 -2.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3719 0.8272 -3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -0.8497 -1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 -0.0289 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 0.1642 2.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7795 -0.3914 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2397 -0.5707 -1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6106 -0.9394 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4479 -1.3128 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6460 0.4152 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5567 -0.8174 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5583 -0.9067 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1036 0.2699 4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6013 0.1893 4.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5525 -0.0870 3.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -0.5632 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -0.4522 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -0.8471 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 1.7373 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 1.5856 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -0.1401 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 1.8201 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 1.3035 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 0.9767 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 -0.8818 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 0.8561 -3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -0.6058 -3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2736 0.8957 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2433 -1.6393 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5040 -1.0099 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9279 -1.6158 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 -1.5816 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5746 0.5515 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5102 -0.5957 3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6129 1.6658 3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1326 -0.2330 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 2.3180 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3402 2.6198 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5517 3.6470 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6447 2.3386 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 -2.0155 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3920 -3.1498 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 -3.7806 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3429 -3.5766 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 -1.0316 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 1.1844 -2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 0.5052 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 1.7580 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 0.2738 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
8 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
29 39 1 0
39 40 1 0
39 41 1 0
24 42 1 0
42 43 1 0
42 44 1 0
19 45 2 0
45 46 1 0
16 47 1 0
47 48 2 0
12 2 1 0
45 15 1 0
11 6 1 0
44 20 1 0
47 7 1 0
41 26 1 0
38 31 1 0
1 49 1 0
1 50 1 0
1 51 1 0
3 52 1 0
5 53 1 0
9 54 1 0
10 55 1 0
12 56 1 0
17 57 1 0
18 58 1 0
20 59 1 1
21 60 1 0
21 61 1 0
22 62 1 1
23 63 1 0
24 64 1 6
26 65 1 1
27 66 1 0
27 67 1 0
28 68 1 0
28 69 1 0
29 70 1 6
31 71 1 6
32 72 1 0
32 73 1 0
33 74 1 0
33 75 1 0
34 76 1 1
35 77 1 0
36 78 1 6
37 79 1 0
37 80 1 0
37 81 1 0
39 82 1 6
40 83 1 0
40 84 1 0
40 85 1 0
42 86 1 6
43 87 1 0
43 88 1 0
43 89 1 0
46 90 1 0
M END
PDB for NP0015856 (Dehydroxyaquayamycin B)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 13.223 -0.549 0.981 0.00 0.00 C+0 HETATM 2 C UNK 0 11.728 -0.462 0.950 0.00 0.00 C+0 HETATM 3 C UNK 0 11.014 -0.622 -0.204 0.00 0.00 C+0 HETATM 4 C UNK 0 9.619 -0.546 -0.224 0.00 0.00 C+0 HETATM 5 O UNK 0 9.029 -0.722 -1.427 0.00 0.00 O+0 HETATM 6 C UNK 0 8.959 -0.308 0.945 0.00 0.00 C+0 HETATM 7 C UNK 0 7.559 -0.254 0.997 0.00 0.00 C+0 HETATM 8 C UNK 0 6.924 -0.045 2.222 0.00 0.00 C+0 HETATM 9 C UNK 0 7.653 0.111 3.372 0.00 0.00 C+0 HETATM 10 C UNK 0 9.010 0.065 3.330 0.00 0.00 C+0 HETATM 11 C UNK 0 9.666 -0.141 2.143 0.00 0.00 C+0 HETATM 12 C UNK 0 11.048 -0.222 2.117 0.00 0.00 C+0 HETATM 13 C UNK 0 5.454 0.026 2.287 0.00 0.00 C+0 HETATM 14 O UNK 0 4.917 0.209 3.407 0.00 0.00 O+0 HETATM 15 C UNK 0 4.659 -0.115 1.079 0.00 0.00 C+0 HETATM 16 C UNK 0 5.303 -0.311 -0.111 0.00 0.00 C+0 HETATM 17 C UNK 0 4.596 -0.418 -1.284 0.00 0.00 C+0 HETATM 18 C UNK 0 3.201 -0.327 -1.250 0.00 0.00 C+0 HETATM 19 C UNK 0 2.511 -0.135 -0.097 0.00 0.00 C+0 HETATM 20 C UNK 0 1.055 -0.217 -0.059 0.00 0.00 C+0 HETATM 21 C UNK 0 0.314 1.109 -0.009 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.186 0.722 -0.032 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.904 1.846 0.256 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.463 0.342 -1.531 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.482 -0.572 -1.602 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.756 -0.072 -1.647 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.363 -0.154 -3.009 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.894 -0.139 -2.997 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.420 -0.978 -1.836 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.722 -0.096 -0.794 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.959 -0.228 -0.213 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.804 -0.959 1.128 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.512 -0.010 2.265 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.691 0.940 2.298 0.00 0.00 C+0 HETATM 35 O UNK 0 -9.851 0.168 2.394 0.00 0.00 O+0 HETATM 36 C UNK 0 -8.663 1.681 0.968 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.862 2.612 1.009 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.743 0.869 -0.113 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.174 -1.790 -1.422 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.400 -3.075 -0.771 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.444 -0.846 -0.681 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.192 -0.163 -2.089 0.00 0.00 C+0 HETATM 43 C UNK 0 0.372 0.827 -3.042 0.00 0.00 C+0 HETATM 44 O UNK 0 0.651 -0.850 -1.266 0.00 0.00 O+0 HETATM 45 C UNK 0 3.270 -0.029 1.096 0.00 0.00 C+0 HETATM 46 O UNK 0 2.591 0.164 2.265 0.00 0.00 O+0 HETATM 47 C UNK 0 6.779 -0.391 -0.208 0.00 0.00 C+0 HETATM 48 O UNK 0 7.240 -0.571 -1.323 0.00 0.00 O+0 HETATM 49 H UNK 0 13.611 -0.939 0.010 0.00 0.00 H+0 HETATM 50 H UNK 0 13.448 -1.313 1.747 0.00 0.00 H+0 HETATM 51 H UNK 0 13.646 0.415 1.258 0.00 0.00 H+0 HETATM 52 H UNK 0 11.557 -0.817 -1.113 0.00 0.00 H+0 HETATM 53 H UNK 0 9.558 -0.907 -2.289 0.00 0.00 H+0 HETATM 54 H UNK 0 7.104 0.270 4.307 0.00 0.00 H+0 HETATM 55 H UNK 0 9.601 0.189 4.240 0.00 0.00 H+0 HETATM 56 H UNK 0 11.553 -0.087 3.062 0.00 0.00 H+0 HETATM 57 H UNK 0 5.112 -0.563 -2.199 0.00 0.00 H+0 HETATM 58 H UNK 0 2.717 -0.452 -2.186 0.00 0.00 H+0 HETATM 59 H UNK 0 0.717 -0.847 0.759 0.00 0.00 H+0 HETATM 60 H UNK 0 0.616 1.737 -0.809 0.00 0.00 H+0 HETATM 61 H UNK 0 0.464 1.586 0.979 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.299 -0.140 0.619 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.432 1.820 1.099 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.805 1.304 -1.952 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.749 0.977 -1.350 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.925 -0.882 -3.688 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.113 0.856 -3.503 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.193 -0.606 -3.970 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.274 0.896 -2.917 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.243 -1.639 -2.086 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.504 -1.010 -0.831 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.928 -1.616 1.045 0.00 0.00 H+0 HETATM 73 H UNK 0 -8.665 -1.582 1.380 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.575 0.552 2.105 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.510 -0.596 3.183 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.613 1.666 3.133 0.00 0.00 H+0 HETATM 77 H UNK 0 -10.133 -0.233 1.554 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.751 2.318 1.008 0.00 0.00 H+0 HETATM 79 H UNK 0 -10.340 2.620 2.029 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.552 3.647 0.826 0.00 0.00 H+0 HETATM 81 H UNK 0 -10.645 2.339 0.305 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.642 -2.015 -2.396 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.392 -3.150 0.315 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.547 -3.781 -1.107 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.343 -3.577 -1.146 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.551 -1.032 -2.811 0.00 0.00 H+0 HETATM 87 H UNK 0 1.380 1.184 -2.909 0.00 0.00 H+0 HETATM 88 H UNK 0 0.299 0.505 -4.131 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.283 1.758 -3.038 0.00 0.00 H+0 HETATM 90 H UNK 0 2.762 0.274 3.193 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 12 CONECT 3 2 4 52 CONECT 4 3 5 6 CONECT 5 4 53 CONECT 6 4 7 11 CONECT 7 6 8 47 CONECT 8 7 9 13 CONECT 9 8 10 54 CONECT 10 9 11 55 CONECT 11 10 12 6 CONECT 12 11 2 56 CONECT 13 8 14 15 CONECT 14 13 CONECT 15 13 16 45 CONECT 16 15 17 47 CONECT 17 16 18 57 CONECT 18 17 19 58 CONECT 19 18 20 45 CONECT 20 19 21 44 59 CONECT 21 20 22 60 61 CONECT 22 21 23 24 62 CONECT 23 22 63 CONECT 24 22 25 42 64 CONECT 25 24 26 CONECT 26 25 27 41 65 CONECT 27 26 28 66 67 CONECT 28 27 29 68 69 CONECT 29 28 30 39 70 CONECT 30 29 31 CONECT 31 30 32 38 71 CONECT 32 31 33 72 73 CONECT 33 32 34 74 75 CONECT 34 33 35 36 76 CONECT 35 34 77 CONECT 36 34 37 38 78 CONECT 37 36 79 80 81 CONECT 38 36 31 CONECT 39 29 40 41 82 CONECT 40 39 83 84 85 CONECT 41 39 26 CONECT 42 24 43 44 86 CONECT 43 42 87 88 89 CONECT 44 42 20 CONECT 45 19 46 15 CONECT 46 45 90 CONECT 47 16 48 7 CONECT 48 47 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 3 CONECT 53 5 CONECT 54 9 CONECT 55 10 CONECT 56 12 CONECT 57 17 CONECT 58 18 CONECT 59 20 CONECT 60 21 CONECT 61 21 CONECT 62 22 CONECT 63 23 CONECT 64 24 CONECT 65 26 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 29 CONECT 71 31 CONECT 72 32 CONECT 73 32 CONECT 74 33 CONECT 75 33 CONECT 76 34 CONECT 77 35 CONECT 78 36 CONECT 79 37 CONECT 80 37 CONECT 81 37 CONECT 82 39 CONECT 83 40 CONECT 84 40 CONECT 85 40 CONECT 86 42 CONECT 87 43 CONECT 88 43 CONECT 89 43 CONECT 90 46 MASTER 0 0 0 0 0 0 0 0 90 0 192 0 END SMILES for NP0015856 (Dehydroxyaquayamycin B)[H]OC1=C2C(C([H])=C([H])C3=C2C(=O)C2=C(C3=O)C(O[H])=C(C([H])=C2[H])[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(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[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])=C([H])C(=C1[H])C([H])([H])[H] INCHI for NP0015856 (Dehydroxyaquayamycin B)InChI=1S/C37H42O11/c1-16-13-20-5-6-22-32(31(20)25(39)14-16)35(42)23-8-7-21(34(41)33(23)36(22)43)28-15-26(40)37(19(4)44-28)48-30-12-10-27(18(3)46-30)47-29-11-9-24(38)17(2)45-29/h5-8,13-14,17-19,24,26-30,37-41H,9-12,15H2,1-4H3/t17-,18-,19+,24-,26+,27-,28+,29-,30-,37+/m0/s1 3D Structure for NP0015856 (Dehydroxyaquayamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C37H42O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 662.7320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 662.27271 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1,8-dihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dihydrotetraphene-7,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1,8-dihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyltetraphene-7,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@H](CC[C@@H]1O)O[C@H]1CC[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@H]2O)C2=C(O)C3=C(C=C2)C(=O)C2=C(C=CC4=CC(C)=CC(O)=C24)C3=O)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C37H42O11/c1-16-13-20-5-6-22-32(31(20)25(39)14-16)35(42)23-8-7-21(34(41)33(23)36(22)43)28-15-26(40)37(19(4)44-28)48-30-12-10-27(18(3)46-30)47-29-11-9-24(38)17(2)45-29/h5-8,13-14,17-19,24,26-30,37-41H,9-12,15H2,1-4H3/t17-,18-,19+,24-,26+,27-,28+,29-,30-,37+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CLHUYSRBASDRTG-HXVZGSLLSA-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 | NPA021573 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440520 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
