Showing NP-Card for 4'-acetylchrysomycin B (NP0016952)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:48:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016952 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 4'-acetylchrysomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 4'-acetylchrysomycin B is found in bacterium. Based on a literature review very few articles have been published on 4'-acetylchrysomycin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016952 (4'-acetylchrysomycin B)
Mrv1652306242104193D
69 73 0 0 0 0 999 V2000
-3.6335 1.6762 -4.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 1.4081 -3.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 1.0553 -2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 0.7321 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 0.3689 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 0.3153 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -0.0295 0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -0.3636 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 -0.7146 3.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 -0.3459 1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 -0.7265 2.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.7423 2.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6294 -1.1784 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 -0.3741 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 0.0225 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3729 0.3708 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7637 0.3582 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 0.0252 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 0.6276 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 0.4277 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 0.2420 0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8224 1.1914 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 1.2917 1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8745 2.0917 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 0.0065 1.6613 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9197 -0.6162 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1116 -1.2351 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 -1.8184 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 -1.2908 1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 -0.9048 1.8795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3269 -2.1777 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -0.0673 2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 -0.9946 0.4402 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8707 -2.1754 0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 0.6343 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 1.0102 -3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 1.1917 -3.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.5657 -4.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 0.9922 -2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 0.8817 -5.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 2.6669 -5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 1.6219 -4.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 0.8062 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 -1.0118 3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 -2.2657 3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 -1.0837 4.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5922 -0.6387 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5010 -0.3889 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1170 1.2765 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1024 0.4290 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 -0.5689 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 0.7072 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 1.8737 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 1.5179 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 3.0974 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 1.9952 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 0.0758 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2342 -1.0110 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 -2.6318 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3673 -2.2803 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -2.3833 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 -3.0603 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 -2.0988 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 0.3976 3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.9849 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -2.2017 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 0.5115 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 1.1701 -4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 1.7314 -5.5987 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 18 2 0 0 0 0
6 19 1 0 0 0 0
19 20 2 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
23 24 1 0 0 0 0
23 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
27 29 2 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 1 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
20 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
39 3 1 0 0 0 0
18 5 1 0 0 0 0
39 19 1 0 0 0 0
18 10 1 0 0 0 0
33 21 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
4 43 1 0 0 0 0
11 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
21 52 1 1 0 0 0
23 53 1 1 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 1 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 6 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
38 69 1 0 0 0 0
M END
3D MOL for NP0016952 (4'-acetylchrysomycin B)
RDKit 3D
69 73 0 0 0 0 0 0 0 0999 V2000
-3.6335 1.6762 -4.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 1.4081 -3.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 1.0553 -2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 0.7321 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 0.3689 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 0.3153 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -0.0295 0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -0.3636 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 -0.7146 3.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 -0.3459 1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 -0.7265 2.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.7423 2.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6294 -1.1784 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 -0.3741 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 0.0225 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3729 0.3708 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7637 0.3582 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 0.0252 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 0.6276 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 0.4277 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 0.2420 0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8224 1.1914 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 1.2917 1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8745 2.0917 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 0.0065 1.6613 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9197 -0.6162 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1116 -1.2351 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 -1.8184 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 -1.2908 1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 -0.9048 1.8795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3269 -2.1777 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -0.0673 2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 -0.9946 0.4402 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8707 -2.1754 0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 0.6343 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 1.0102 -3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 1.1917 -3.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.5657 -4.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 0.9922 -2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 0.8817 -5.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 2.6669 -5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 1.6219 -4.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 0.8062 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 -1.0118 3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 -2.2657 3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 -1.0837 4.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5922 -0.6387 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5010 -0.3889 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1170 1.2765 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1024 0.4290 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 -0.5689 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 0.7072 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 1.8737 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 1.5179 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 3.0974 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 1.9952 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 0.0758 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2342 -1.0110 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 -2.6318 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3673 -2.2803 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -2.3833 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 -3.0603 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 -2.0988 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 0.3976 3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.9849 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -2.2017 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 0.5115 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 1.1701 -4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 1.7314 -5.5987 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 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
15 18 2 0
6 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 2 0
25 30 1 0
30 31 1 0
30 32 1 1
30 33 1 0
33 34 1 0
20 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
37 39 2 0
39 3 1 0
18 5 1 0
39 19 1 0
18 10 1 0
33 21 1 0
1 40 1 0
1 41 1 0
1 42 1 0
4 43 1 0
11 44 1 0
13 45 1 0
13 46 1 0
13 47 1 0
14 48 1 0
17 49 1 0
17 50 1 0
17 51 1 0
21 52 1 1
23 53 1 1
24 54 1 0
24 55 1 0
24 56 1 0
25 57 1 1
28 58 1 0
28 59 1 0
28 60 1 0
31 61 1 0
31 62 1 0
31 63 1 0
32 64 1 0
33 65 1 6
34 66 1 0
35 67 1 0
36 68 1 0
38 69 1 0
M END
3D SDF for NP0016952 (4'-acetylchrysomycin B)
Mrv1652306242104193D
69 73 0 0 0 0 999 V2000
-3.6335 1.6762 -4.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 1.4081 -3.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 1.0553 -2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 0.7321 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 0.3689 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 0.3153 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -0.0295 0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -0.3636 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 -0.7146 3.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 -0.3459 1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 -0.7265 2.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.7423 2.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6294 -1.1784 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 -0.3741 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 0.0225 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3729 0.3708 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7637 0.3582 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 0.0252 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 0.6276 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 0.4277 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 0.2420 0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8224 1.1914 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 1.2917 1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8745 2.0917 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 0.0065 1.6613 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9197 -0.6162 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1116 -1.2351 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 -1.8184 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 -1.2908 1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 -0.9048 1.8795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3269 -2.1777 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -0.0673 2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 -0.9946 0.4402 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8707 -2.1754 0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 0.6343 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 1.0102 -3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 1.1917 -3.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.5657 -4.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 0.9922 -2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 0.8817 -5.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 2.6669 -5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 1.6219 -4.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 0.8062 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 -1.0118 3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 -2.2657 3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 -1.0837 4.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5922 -0.6387 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5010 -0.3889 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1170 1.2765 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1024 0.4290 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 -0.5689 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 0.7072 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 1.8737 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 1.5179 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 3.0974 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 1.9952 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 0.0758 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2342 -1.0110 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 -2.6318 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3673 -2.2803 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -2.3833 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 -3.0603 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 -2.0988 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 0.3976 3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.9849 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -2.2017 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 0.5115 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 1.1701 -4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 1.7314 -5.5987 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 18 2 0 0 0 0
6 19 1 0 0 0 0
19 20 2 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
23 24 1 0 0 0 0
23 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
27 29 2 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 1 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
20 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
39 3 1 0 0 0 0
18 5 1 0 0 0 0
39 19 1 0 0 0 0
18 10 1 0 0 0 0
33 21 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
4 43 1 0 0 0 0
11 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
21 52 1 1 0 0 0
23 53 1 1 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 1 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 6 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
38 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016952
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(OC([H])([H])[H])=C([H])C3=C(OC(=O)C4=C([H])C(=C([H])C(OC([H])([H])[H])=C34)C([H])([H])[H])C2=C(C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C29H30O10/c1-12-9-17-21(19(10-12)35-5)16-11-20(36-6)23-18(31)8-7-15(22(23)24(16)39-28(17)33)25-26(32)29(4,34)27(13(2)37-25)38-14(3)30/h7-11,13,25-27,31-32,34H,1-6H3/t13-,25+,26+,27+,29+/m1/s1
> <INCHI_KEY>
MOICNMDKCPHILF-AQGXNSSESA-N
> <FORMULA>
C29H30O10
> <MOLECULAR_WEIGHT>
538.549
> <EXACT_MASS>
538.183897166
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
56.99659953600708
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-{15-hydroxy-3,17-dimethoxy-5-methyl-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11,13,15,17-octaen-12-yl}-2,4-dimethyloxan-3-yl acetate
> <ALOGPS_LOGP>
2.67
> <JCHEM_LOGP>
2.820608874666666
> <ALOGPS_LOGS>
-4.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.604598229457803
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.522810489420785
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7086503295083597
> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002
> <JCHEM_REFRACTIVITY>
138.70209999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-{15-hydroxy-3,17-dimethoxy-5-methyl-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11,13,15,17-octaen-12-yl}-2,4-dimethyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016952 (4'-acetylchrysomycin B)
RDKit 3D
69 73 0 0 0 0 0 0 0 0999 V2000
-3.6335 1.6762 -4.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 1.4081 -3.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 1.0553 -2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 0.7321 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 0.3689 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 0.3153 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -0.0295 0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -0.3636 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 -0.7146 3.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 -0.3459 1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 -0.7265 2.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.7423 2.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6294 -1.1784 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 -0.3741 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 0.0225 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3729 0.3708 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7637 0.3582 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 0.0252 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 0.6276 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 0.4277 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 0.2420 0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8224 1.1914 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 1.2917 1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8745 2.0917 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 0.0065 1.6613 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9197 -0.6162 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1116 -1.2351 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 -1.8184 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 -1.2908 1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 -0.9048 1.8795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3269 -2.1777 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -0.0673 2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 -0.9946 0.4402 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8707 -2.1754 0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 0.6343 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 1.0102 -3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 1.1917 -3.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.5657 -4.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 0.9922 -2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 0.8817 -5.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 2.6669 -5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 1.6219 -4.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 0.8062 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 -1.0118 3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 -2.2657 3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 -1.0837 4.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5922 -0.6387 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5010 -0.3889 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1170 1.2765 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1024 0.4290 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 -0.5689 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 0.7072 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 1.8737 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 1.5179 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 3.0974 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 1.9952 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 0.0758 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2342 -1.0110 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 -2.6318 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3673 -2.2803 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -2.3833 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 -3.0603 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 -2.0988 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 0.3976 3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.9849 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -2.2017 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 0.5115 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 1.1701 -4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 1.7314 -5.5987 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 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
15 18 2 0
6 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 2 0
25 30 1 0
30 31 1 0
30 32 1 1
30 33 1 0
33 34 1 0
20 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
37 39 2 0
39 3 1 0
18 5 1 0
39 19 1 0
18 10 1 0
33 21 1 0
1 40 1 0
1 41 1 0
1 42 1 0
4 43 1 0
11 44 1 0
13 45 1 0
13 46 1 0
13 47 1 0
14 48 1 0
17 49 1 0
17 50 1 0
17 51 1 0
21 52 1 1
23 53 1 1
24 54 1 0
24 55 1 0
24 56 1 0
25 57 1 1
28 58 1 0
28 59 1 0
28 60 1 0
31 61 1 0
31 62 1 0
31 63 1 0
32 64 1 0
33 65 1 6
34 66 1 0
35 67 1 0
36 68 1 0
38 69 1 0
M END
PDB for NP0016952 (4'-acetylchrysomycin B)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -3.634 1.676 -4.697 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.700 1.408 -3.813 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.198 1.055 -2.661 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.064 0.732 -1.590 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.518 0.369 -0.401 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.124 0.315 -0.228 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.612 -0.030 0.880 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.285 -0.364 1.930 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.768 -0.715 3.044 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.680 -0.346 1.851 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.423 -0.727 2.931 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.795 -0.742 2.844 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.629 -1.178 3.991 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.423 -0.374 1.679 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.681 0.023 0.552 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.373 0.371 -0.574 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.764 0.358 -0.672 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.313 0.025 0.671 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.269 0.628 -1.265 0.00 0.00 C+0 HETATM 20 C UNK 0 1.096 0.428 -1.035 0.00 0.00 C+0 HETATM 21 C UNK 0 1.685 0.242 0.289 0.00 0.00 C+0 HETATM 22 O UNK 0 2.822 1.191 0.159 0.00 0.00 O+0 HETATM 23 C UNK 0 3.651 1.292 1.185 0.00 0.00 C+0 HETATM 24 C UNK 0 4.875 2.092 0.640 0.00 0.00 C+0 HETATM 25 C UNK 0 4.303 0.007 1.661 0.00 0.00 C+0 HETATM 26 O UNK 0 4.920 -0.616 0.589 0.00 0.00 O+0 HETATM 27 C UNK 0 6.112 -1.235 0.460 0.00 0.00 C+0 HETATM 28 C UNK 0 6.398 -1.818 -0.897 0.00 0.00 C+0 HETATM 29 O UNK 0 6.870 -1.291 1.434 0.00 0.00 O+0 HETATM 30 C UNK 0 3.038 -0.905 1.880 0.00 0.00 C+0 HETATM 31 C UNK 0 3.327 -2.178 2.540 0.00 0.00 C+0 HETATM 32 O UNK 0 2.216 -0.067 2.664 0.00 0.00 O+0 HETATM 33 C UNK 0 2.544 -0.995 0.440 0.00 0.00 C+0 HETATM 34 O UNK 0 1.871 -2.175 0.198 0.00 0.00 O+0 HETATM 35 C UNK 0 1.904 0.634 -2.168 0.00 0.00 C+0 HETATM 36 C UNK 0 1.366 1.010 -3.398 0.00 0.00 C+0 HETATM 37 C UNK 0 0.021 1.192 -3.553 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.495 1.566 -4.767 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.803 0.992 -2.466 0.00 0.00 C+0 HETATM 40 H UNK 0 -3.639 0.882 -5.532 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.523 2.667 -5.223 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.663 1.622 -4.251 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.111 0.806 -1.802 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.915 -1.012 3.847 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.895 -2.266 3.869 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.127 -1.084 4.963 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.592 -0.639 4.016 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.501 -0.389 1.635 0.00 0.00 H+0 HETATM 49 H UNK 0 -7.117 1.276 -0.106 0.00 0.00 H+0 HETATM 50 H UNK 0 -7.102 0.429 -1.734 0.00 0.00 H+0 HETATM 51 H UNK 0 -7.177 -0.569 -0.221 0.00 0.00 H+0 HETATM 52 H UNK 0 1.303 0.707 1.165 0.00 0.00 H+0 HETATM 53 H UNK 0 3.256 1.874 2.066 0.00 0.00 H+0 HETATM 54 H UNK 0 5.205 1.518 -0.249 0.00 0.00 H+0 HETATM 55 H UNK 0 4.611 3.097 0.346 0.00 0.00 H+0 HETATM 56 H UNK 0 5.707 1.995 1.373 0.00 0.00 H+0 HETATM 57 H UNK 0 4.845 0.076 2.594 0.00 0.00 H+0 HETATM 58 H UNK 0 6.234 -1.011 -1.626 0.00 0.00 H+0 HETATM 59 H UNK 0 5.642 -2.632 -1.105 0.00 0.00 H+0 HETATM 60 H UNK 0 7.367 -2.280 -0.989 0.00 0.00 H+0 HETATM 61 H UNK 0 2.467 -2.383 3.262 0.00 0.00 H+0 HETATM 62 H UNK 0 3.356 -3.060 1.865 0.00 0.00 H+0 HETATM 63 H UNK 0 4.219 -2.099 3.201 0.00 0.00 H+0 HETATM 64 H UNK 0 2.756 0.398 3.362 0.00 0.00 H+0 HETATM 65 H UNK 0 3.378 -0.985 -0.244 0.00 0.00 H+0 HETATM 66 H UNK 0 1.498 -2.202 -0.726 0.00 0.00 H+0 HETATM 67 H UNK 0 2.976 0.511 -2.121 0.00 0.00 H+0 HETATM 68 H UNK 0 2.014 1.170 -4.242 0.00 0.00 H+0 HETATM 69 H UNK 0 0.059 1.731 -5.599 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 CONECT 3 2 4 39 CONECT 4 3 5 43 CONECT 5 4 6 18 CONECT 6 5 7 19 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 18 CONECT 11 10 12 44 CONECT 12 11 13 14 CONECT 13 12 45 46 47 CONECT 14 12 15 48 CONECT 15 14 16 18 CONECT 16 15 17 CONECT 17 16 49 50 51 CONECT 18 15 5 10 CONECT 19 6 20 39 CONECT 20 19 21 35 CONECT 21 20 22 33 52 CONECT 22 21 23 CONECT 23 22 24 25 53 CONECT 24 23 54 55 56 CONECT 25 23 26 30 57 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 58 59 60 CONECT 29 27 CONECT 30 25 31 32 33 CONECT 31 30 61 62 63 CONECT 32 30 64 CONECT 33 30 34 21 65 CONECT 34 33 66 CONECT 35 20 36 67 CONECT 36 35 37 68 CONECT 37 36 38 39 CONECT 38 37 69 CONECT 39 37 3 19 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 4 CONECT 44 11 CONECT 45 13 CONECT 46 13 CONECT 47 13 CONECT 48 14 CONECT 49 17 CONECT 50 17 CONECT 51 17 CONECT 52 21 CONECT 53 23 CONECT 54 24 CONECT 55 24 CONECT 56 24 CONECT 57 25 CONECT 58 28 CONECT 59 28 CONECT 60 28 CONECT 61 31 CONECT 62 31 CONECT 63 31 CONECT 64 32 CONECT 65 33 CONECT 66 34 CONECT 67 35 CONECT 68 36 CONECT 69 38 MASTER 0 0 0 0 0 0 0 0 69 0 146 0 END SMILES for NP0016952 (4'-acetylchrysomycin B)[H]OC1=C2C(OC([H])([H])[H])=C([H])C3=C(OC(=O)C4=C([H])C(=C([H])C(OC([H])([H])[H])=C34)C([H])([H])[H])C2=C(C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0016952 (4'-acetylchrysomycin B)InChI=1S/C29H30O10/c1-12-9-17-21(19(10-12)35-5)16-11-20(36-6)23-18(31)8-7-15(22(23)24(16)39-28(17)33)25-26(32)29(4,34)27(13(2)37-25)38-14(3)30/h7-11,13,25-27,31-32,34H,1-6H3/t13-,25+,26+,27+,29+/m1/s1 3D Structure for NP0016952 (4'-acetylchrysomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C29H30O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 538.5490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 538.18390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4S,5S,6S)-4,5-dihydroxy-6-{15-hydroxy-3,17-dimethoxy-5-methyl-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11,13,15,17-octaen-12-yl}-2,4-dimethyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4S,5S,6S)-4,5-dihydroxy-6-{15-hydroxy-3,17-dimethoxy-5-methyl-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11,13,15,17-octaen-12-yl}-2,4-dimethyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC2=C(OC(=O)C3=CC(C)=CC(OC)=C23)C2=C(C=CC(O)=C12)[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@@](C)(O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C29H30O10/c1-12-9-17-21(19(10-12)35-5)16-11-20(36-6)23-18(31)8-7-15(22(23)24(16)39-28(17)33)25-26(32)29(4,34)27(13(2)37-25)38-14(3)30/h7-11,13,25-27,31-32,34H,1-6H3/t13-,25+,26+,27+,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MOICNMDKCPHILF-AQGXNSSESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021689 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589471 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
