Showing NP-Card for 1-Hydroxycrisamicin A (NP0023645)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:42:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023645 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 1-Hydroxycrisamicin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 1-Hydroxycrisamicin A is found in Micromonospora and Micromonospora sp. SA246. 1-Hydroxycrisamicin A was first documented in 1998 (PMID: 9531992). Based on a literature review very few articles have been published on 7,17-dihydroxy-5-{7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]Heptadeca-1(10),3(8),4,6-tetraen-5-yl}-17-methyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]Heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0023645 (1-Hydroxycrisamicin A)
Mrv1652306242120433D
67 74 0 0 0 0 999 V2000
6.3038 2.8379 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5922 1.7196 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8428 1.1818 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1687 0.1335 0.8411 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5360 -0.3629 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1629 -1.1583 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9179 -1.4000 -1.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8438 -1.5620 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2812 -1.0351 0.5317 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8584 -0.6435 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5566 0.6401 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 0.9962 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 2.2116 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 0.0109 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 0.3940 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -0.5273 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 -0.0526 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 1.0940 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0823 1.6196 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 2.7625 -2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 0.9090 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -0.2629 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 -0.7439 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -0.9913 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 -2.0374 0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 -0.4982 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 0.5866 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 1.3341 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 2.3964 -1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 1.0727 -0.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4973 1.8481 0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8771 1.7288 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 2.4428 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2630 0.6256 -0.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9330 -0.1306 -0.7933 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7785 -0.8148 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 -1.3031 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3256 -1.3203 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4159 -2.6070 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 -1.8593 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 -2.2454 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 -3.5858 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -1.3236 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 -1.6912 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1106 -2.9109 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7484 2.4092 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 3.6418 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 3.2753 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6844 2.0762 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1427 0.4254 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0233 -0.9716 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2048 0.4721 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3548 -1.7670 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 1.4589 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 1.6339 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 3.2783 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 -1.6539 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1546 1.5516 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0214 -0.0493 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5528 1.0581 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8860 -0.7337 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -0.9434 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 -0.6536 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1819 -2.3630 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6282 -2.7097 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -2.5818 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -4.3325 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 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
19 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 6 0 0 0
16 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
11 2 1 0 0 0 0
43 14 1 0 0 0 0
9 4 1 0 0 0 0
44 10 1 0 0 0 0
23 17 1 0 0 0 0
37 26 1 0 0 0 0
28 21 1 0 0 0 0
35 30 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
2 49 1 1 0 0 0
4 50 1 1 0 0 0
5 51 1 0 0 0 0
5 52 1 0 0 0 0
9 53 1 1 0 0 0
15 54 1 0 0 0 0
18 55 1 0 0 0 0
20 56 1 0 0 0 0
23 57 1 0 0 0 0
30 58 1 6 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 6 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
42 67 1 0 0 0 0
M END
3D MOL for NP0023645 (1-Hydroxycrisamicin A)
RDKit 3D
67 74 0 0 0 0 0 0 0 0999 V2000
6.3038 2.8379 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5922 1.7196 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8428 1.1818 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1687 0.1335 0.8411 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5360 -0.3629 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1629 -1.1583 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9179 -1.4000 -1.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8438 -1.5620 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2812 -1.0351 0.5317 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8584 -0.6435 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5566 0.6401 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 0.9962 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 2.2116 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 0.0109 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 0.3940 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -0.5273 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 -0.0526 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 1.0940 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0823 1.6196 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 2.7625 -2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 0.9090 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -0.2629 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 -0.7439 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -0.9913 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 -2.0374 0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 -0.4982 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 0.5866 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 1.3341 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 2.3964 -1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 1.0727 -0.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4973 1.8481 0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8771 1.7288 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 2.4428 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2630 0.6256 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9330 -0.1306 -0.7933 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7785 -0.8148 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 -1.3031 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3256 -1.3203 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4159 -2.6070 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 -1.8593 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 -2.2454 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 -3.5858 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -1.3236 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 -1.6912 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1106 -2.9109 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7484 2.4092 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 3.6418 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 3.2753 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6844 2.0762 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1427 0.4254 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0233 -0.9716 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2048 0.4721 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3548 -1.7670 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 1.4589 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 1.6339 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 3.2783 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 -1.6539 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1546 1.5516 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0214 -0.0493 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5528 1.0581 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8860 -0.7337 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -0.9434 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 -0.6536 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1819 -2.3630 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6282 -2.7097 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -2.5818 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -4.3325 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
19 21 2 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 2 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 6
16 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 2 0
11 2 1 0
43 14 1 0
9 4 1 0
44 10 1 0
23 17 1 0
37 26 1 0
28 21 1 0
35 30 1 0
1 46 1 0
1 47 1 0
1 48 1 0
2 49 1 1
4 50 1 1
5 51 1 0
5 52 1 0
9 53 1 1
15 54 1 0
18 55 1 0
20 56 1 0
23 57 1 0
30 58 1 6
34 59 1 0
34 60 1 0
35 61 1 6
38 62 1 0
38 63 1 0
38 64 1 0
39 65 1 0
40 66 1 0
42 67 1 0
M END
3D SDF for NP0023645 (1-Hydroxycrisamicin A)
Mrv1652306242120433D
67 74 0 0 0 0 999 V2000
6.3038 2.8379 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5922 1.7196 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8428 1.1818 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1687 0.1335 0.8411 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5360 -0.3629 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1629 -1.1583 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9179 -1.4000 -1.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8438 -1.5620 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2812 -1.0351 0.5317 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8584 -0.6435 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5566 0.6401 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 0.9962 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 2.2116 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 0.0109 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 0.3940 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -0.5273 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 -0.0526 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 1.0940 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0823 1.6196 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 2.7625 -2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 0.9090 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -0.2629 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 -0.7439 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -0.9913 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 -2.0374 0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 -0.4982 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 0.5866 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 1.3341 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 2.3964 -1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 1.0727 -0.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4973 1.8481 0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8771 1.7288 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 2.4428 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2630 0.6256 -0.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9330 -0.1306 -0.7933 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7785 -0.8148 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 -1.3031 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3256 -1.3203 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4159 -2.6070 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 -1.8593 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 -2.2454 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 -3.5858 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -1.3236 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 -1.6912 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1106 -2.9109 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7484 2.4092 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 3.6418 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 3.2753 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6844 2.0762 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1427 0.4254 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0233 -0.9716 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2048 0.4721 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3548 -1.7670 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 1.4589 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 1.6339 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 3.2783 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 -1.6539 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1546 1.5516 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0214 -0.0493 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5528 1.0581 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8860 -0.7337 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -0.9434 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 -0.6536 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1819 -2.3630 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6282 -2.7097 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -2.5818 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -4.3325 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 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
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27 28 1 0 0 0 0
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32 34 1 0 0 0 0
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37 38 1 0 0 0 0
37 39 1 6 0 0 0
16 40 2 0 0 0 0
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11 2 1 0 0 0 0
43 14 1 0 0 0 0
9 4 1 0 0 0 0
44 10 1 0 0 0 0
23 17 1 0 0 0 0
37 26 1 0 0 0 0
28 21 1 0 0 0 0
35 30 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
2 49 1 1 0 0 0
4 50 1 1 0 0 0
5 51 1 0 0 0 0
5 52 1 0 0 0 0
9 53 1 1 0 0 0
15 54 1 0 0 0 0
18 55 1 0 0 0 0
20 56 1 0 0 0 0
23 57 1 0 0 0 0
30 58 1 6 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 6 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
42 67 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023645
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C(=C1[H])C1=C([H])C(O[H])=C2C(=O)C4=C(C(=O)C2=C1[H])[C@](O[H])(O[C@@]1([H])C([H])([H])C(=O)O[C@@]41[H])C([H])([H])[H])[C@@]([H])(O[C@]1([H])C([H])([H])C(=O)O[C@]31[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H22O13/c1-9-20-23(30-16(42-9)7-18(35)43-30)28(39)21-12(26(20)37)3-10(5-14(21)33)11-4-13-22(15(34)6-11)29(40)24-25(27(13)38)32(2,41)45-17-8-19(36)44-31(17)24/h3-6,9,16-17,30-31,33-34,41H,7-8H2,1-2H3/t9-,16+,17-,30-,31+,32+/m0/s1
> <INCHI_KEY>
RGOCVNGEBMGCNA-UHFFFAOYSA-N
> <FORMULA>
C32H22O13
> <MOLECULAR_WEIGHT>
614.515
> <EXACT_MASS>
614.106040768
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
61.35699262106764
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(11S,15S,17R)-7,17-dihydroxy-5-[(11R,15R,17S)-7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3,5,7-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
2.056221682666666
> <ALOGPS_LOGS>
-3.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.915312150522817
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.303918434707228
> <JCHEM_PKA_STRONGEST_BASIC>
-4.00305811371955
> <JCHEM_POLAR_SURFACE_AREA>
200.02999999999997
> <JCHEM_REFRACTIVITY>
149.2329
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(11S,15S,17R)-7,17-dihydroxy-5-[(11R,15R,17S)-7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3,5,7-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023645 (1-Hydroxycrisamicin A)
RDKit 3D
67 74 0 0 0 0 0 0 0 0999 V2000
6.3038 2.8379 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5922 1.7196 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8428 1.1818 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1687 0.1335 0.8411 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5360 -0.3629 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1629 -1.1583 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9179 -1.4000 -1.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8438 -1.5620 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2812 -1.0351 0.5317 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8584 -0.6435 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5566 0.6401 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 0.9962 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 2.2116 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 0.0109 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 0.3940 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -0.5273 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 -0.0526 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 1.0940 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0823 1.6196 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 2.7625 -2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 0.9090 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -0.2629 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 -0.7439 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -0.9913 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 -2.0374 0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 -0.4982 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 0.5866 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 1.3341 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 2.3964 -1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 1.0727 -0.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4973 1.8481 0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8771 1.7288 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 2.4428 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2630 0.6256 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9330 -0.1306 -0.7933 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7785 -0.8148 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 -1.3031 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3256 -1.3203 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4159 -2.6070 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 -1.8593 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 -2.2454 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 -3.5858 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -1.3236 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 -1.6912 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1106 -2.9109 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7484 2.4092 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 3.6418 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 3.2753 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6844 2.0762 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1427 0.4254 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0233 -0.9716 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2048 0.4721 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3548 -1.7670 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 1.4589 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 1.6339 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 3.2783 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 -1.6539 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1546 1.5516 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0214 -0.0493 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5528 1.0581 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8860 -0.7337 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -0.9434 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 -0.6536 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1819 -2.3630 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6282 -2.7097 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -2.5818 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -4.3325 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
19 21 2 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 2 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 6
16 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 2 0
11 2 1 0
43 14 1 0
9 4 1 0
44 10 1 0
23 17 1 0
37 26 1 0
28 21 1 0
35 30 1 0
1 46 1 0
1 47 1 0
1 48 1 0
2 49 1 1
4 50 1 1
5 51 1 0
5 52 1 0
9 53 1 1
15 54 1 0
18 55 1 0
20 56 1 0
23 57 1 0
30 58 1 6
34 59 1 0
34 60 1 0
35 61 1 6
38 62 1 0
38 63 1 0
38 64 1 0
39 65 1 0
40 66 1 0
42 67 1 0
M END
PDB for NP0023645 (1-Hydroxycrisamicin A)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 6.304 2.838 -0.644 0.00 0.00 C+0 HETATM 2 C UNK 0 6.592 1.720 0.322 0.00 0.00 C+0 HETATM 3 O UNK 0 7.843 1.182 -0.020 0.00 0.00 O+0 HETATM 4 C UNK 0 8.169 0.134 0.841 0.00 0.00 C+0 HETATM 5 C UNK 0 9.536 -0.363 0.422 0.00 0.00 C+0 HETATM 6 C UNK 0 9.163 -1.158 -0.798 0.00 0.00 C+0 HETATM 7 O UNK 0 9.918 -1.400 -1.755 0.00 0.00 O+0 HETATM 8 O UNK 0 7.844 -1.562 -0.654 0.00 0.00 O+0 HETATM 9 C UNK 0 7.281 -1.035 0.532 0.00 0.00 C+0 HETATM 10 C UNK 0 5.858 -0.644 0.329 0.00 0.00 C+0 HETATM 11 C UNK 0 5.557 0.640 0.230 0.00 0.00 C+0 HETATM 12 C UNK 0 4.174 0.996 0.029 0.00 0.00 C+0 HETATM 13 O UNK 0 3.836 2.212 -0.071 0.00 0.00 O+0 HETATM 14 C UNK 0 3.105 0.011 -0.070 0.00 0.00 C+0 HETATM 15 C UNK 0 1.794 0.394 -0.264 0.00 0.00 C+0 HETATM 16 C UNK 0 0.770 -0.527 -0.360 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.602 -0.053 -0.572 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.799 1.094 -1.298 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.082 1.620 -1.550 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.186 2.763 -2.281 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.137 0.909 -1.020 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.949 -0.263 -0.277 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.664 -0.744 -0.054 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.087 -0.991 0.270 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.846 -2.037 0.930 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.431 -0.498 0.043 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.620 0.587 -0.645 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.506 1.334 -1.202 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.732 2.396 -1.873 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.980 1.073 -0.872 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.497 1.848 0.222 0.00 0.00 O+0 HETATM 32 C UNK 0 -8.877 1.729 0.228 0.00 0.00 C+0 HETATM 33 O UNK 0 -9.651 2.443 0.897 0.00 0.00 O+0 HETATM 34 C UNK 0 -9.263 0.626 -0.684 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.933 -0.131 -0.793 0.00 0.00 C+0 HETATM 36 O UNK 0 -7.779 -0.815 0.386 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.535 -1.303 0.639 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.326 -1.320 2.143 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.416 -2.607 0.144 0.00 0.00 O+0 HETATM 40 C UNK 0 1.107 -1.859 -0.254 0.00 0.00 C+0 HETATM 41 C UNK 0 2.435 -2.245 -0.058 0.00 0.00 C+0 HETATM 42 O UNK 0 2.732 -3.586 0.043 0.00 0.00 O+0 HETATM 43 C UNK 0 3.441 -1.324 0.036 0.00 0.00 C+0 HETATM 44 C UNK 0 4.850 -1.691 0.242 0.00 0.00 C+0 HETATM 45 O UNK 0 5.111 -2.911 0.332 0.00 0.00 O+0 HETATM 46 H UNK 0 5.748 2.409 -1.505 0.00 0.00 H+0 HETATM 47 H UNK 0 5.729 3.642 -0.140 0.00 0.00 H+0 HETATM 48 H UNK 0 7.272 3.275 -0.961 0.00 0.00 H+0 HETATM 49 H UNK 0 6.684 2.076 1.377 0.00 0.00 H+0 HETATM 50 H UNK 0 8.143 0.425 1.910 0.00 0.00 H+0 HETATM 51 H UNK 0 10.023 -0.972 1.185 0.00 0.00 H+0 HETATM 52 H UNK 0 10.205 0.472 0.091 0.00 0.00 H+0 HETATM 53 H UNK 0 7.355 -1.767 1.370 0.00 0.00 H+0 HETATM 54 H UNK 0 1.564 1.459 -0.343 0.00 0.00 H+0 HETATM 55 H UNK 0 0.046 1.634 -1.704 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.950 3.278 -2.563 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.556 -1.654 0.526 0.00 0.00 H+0 HETATM 58 H UNK 0 -7.155 1.552 -1.837 0.00 0.00 H+0 HETATM 59 H UNK 0 -10.021 -0.049 -0.249 0.00 0.00 H+0 HETATM 60 H UNK 0 -9.553 1.058 -1.653 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.886 -0.734 -1.702 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.226 -0.943 2.693 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.491 -0.654 2.449 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.182 -2.363 2.490 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.628 -2.710 -0.432 0.00 0.00 H+0 HETATM 66 H UNK 0 0.305 -2.582 -0.329 0.00 0.00 H+0 HETATM 67 H UNK 0 2.054 -4.332 -0.014 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 11 49 CONECT 3 2 4 CONECT 4 3 5 9 50 CONECT 5 4 6 51 52 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 4 53 CONECT 10 9 11 44 CONECT 11 10 12 2 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 43 CONECT 15 14 16 54 CONECT 16 15 17 40 CONECT 17 16 18 23 CONECT 18 17 19 55 CONECT 19 18 20 21 CONECT 20 19 56 CONECT 21 19 22 28 CONECT 22 21 23 24 CONECT 23 22 17 57 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 37 CONECT 27 26 28 30 CONECT 28 27 29 21 CONECT 29 28 CONECT 30 27 31 35 58 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 59 60 CONECT 35 34 36 30 61 CONECT 36 35 37 CONECT 37 36 38 39 26 CONECT 38 37 62 63 64 CONECT 39 37 65 CONECT 40 16 41 66 CONECT 41 40 42 43 CONECT 42 41 67 CONECT 43 41 44 14 CONECT 44 43 45 10 CONECT 45 44 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 2 CONECT 50 4 CONECT 51 5 CONECT 52 5 CONECT 53 9 CONECT 54 15 CONECT 55 18 CONECT 56 20 CONECT 57 23 CONECT 58 30 CONECT 59 34 CONECT 60 34 CONECT 61 35 CONECT 62 38 CONECT 63 38 CONECT 64 38 CONECT 65 39 CONECT 66 40 CONECT 67 42 MASTER 0 0 0 0 0 0 0 0 67 0 148 0 END SMILES for NP0023645 (1-Hydroxycrisamicin A)[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C(=C1[H])C1=C([H])C(O[H])=C2C(=O)C4=C(C(=O)C2=C1[H])[C@](O[H])(O[C@@]1([H])C([H])([H])C(=O)O[C@@]41[H])C([H])([H])[H])[C@@]([H])(O[C@]1([H])C([H])([H])C(=O)O[C@]31[H])C([H])([H])[H] INCHI for NP0023645 (1-Hydroxycrisamicin A)InChI=1S/C32H22O13/c1-9-20-23(30-16(42-9)7-18(35)43-30)28(39)21-12(26(20)37)3-10(5-14(21)33)11-4-13-22(15(34)6-11)29(40)24-25(27(13)38)32(2,41)45-17-8-19(36)44-31(17)24/h3-6,9,16-17,30-31,33-34,41H,7-8H2,1-2H3/t9-,16+,17-,30-,31+,32+/m0/s1 3D Structure for NP0023645 (1-Hydroxycrisamicin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H22O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 614.5150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 614.10604 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (11S,15S,17R)-7,17-dihydroxy-5-[(11R,15R,17S)-7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3,5,7-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (11S,15S,17R)-7,17-dihydroxy-5-[(11R,15R,17S)-7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3,5,7-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC2CC(=O)OC2C2=C1C(=O)C1=C(C(O)=CC(=C1)C1=CC3=C(C(O)=C1)C(=O)C1=C(C3=O)C(C)(O)OC3CC(=O)OC13)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H22O13/c1-9-20-23(30-16(42-9)7-18(35)43-30)28(39)21-12(26(20)37)3-10(5-14(21)33)11-4-13-22(15(34)6-11)29(40)24-25(27(13)38)32(2,41)45-17-8-19(36)44-31(17)24/h3-6,9,16-17,30-31,33-34,41H,7-8H2,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RGOCVNGEBMGCNA-UHFFFAOYSA-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 | NPA007259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8433720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10258237 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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