Showing NP-Card for Peniciaculin B (NP0013888)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:10:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013888 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Peniciaculin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Peniciaculin B is found in Penicillium and Talaromyces aculeatus. Based on a literature review very few articles have been published on {3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenyl}methyl 3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013888 (Peniciaculin B)
Mrv1652307042106593D
80 81 0 0 0 0 999 V2000
-8.5464 -3.4274 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1122 -1.9930 -0.0982 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2902 -1.3344 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8271 -1.3266 -1.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3871 0.0972 -1.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1199 0.1670 -0.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5883 1.5588 -0.3293 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6094 2.4532 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 2.1907 -1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 1.5116 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3233 2.1073 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.0821 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 1.4195 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 1.3878 2.8396 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2509 0.9745 2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 1.5932 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 2.6343 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 1.0800 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 -0.0821 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 -0.5954 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -0.0060 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4409 -0.6022 -1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7010 -2.0098 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -0.9003 -2.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 0.2454 -1.6273 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2795 0.8412 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8886 0.1374 0.6358 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0650 -0.7295 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0074 -1.9073 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5063 -1.2394 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 1.1334 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 1.8072 -2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 1.6719 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 0.8120 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 0.8682 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.2484 -1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5659 -4.0368 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5657 -3.3324 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9016 -3.8684 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 -2.0556 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0748 -0.2669 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1328 -1.3489 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6301 -1.9014 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7316 -1.3450 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0443 -1.8733 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1632 0.5181 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1920 0.6979 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 -0.4552 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3411 -0.2373 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4794 2.5337 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9457 2.0182 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1467 3.4454 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 2.6353 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 2.6210 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 2.5490 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 2.3246 3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 0.6028 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -0.5517 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 -1.4906 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 -2.4563 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -2.6279 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.0617 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 -1.6651 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3316 -0.3059 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 1.1186 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0773 1.5622 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5429 1.6003 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 -0.3957 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2531 0.9547 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9877 -0.1396 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0198 -2.4289 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3076 -2.7066 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9668 -1.7319 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1035 -2.1616 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6168 -1.4033 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1371 -0.4890 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 2.6346 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 2.5739 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 0.3019 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 -0.2238 -1.5875 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 6 0 0 0
7 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 6 0 0 0
22 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
28 30 1 0 0 0 0
21 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
13 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 10 1 0 0 0 0
33 18 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
2 40 1 1 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
6 48 1 0 0 0 0
6 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 0 0 0 0
11 54 1 0 0 0 0
12 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 6 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
36 80 1 0 0 0 0
M END
3D MOL for NP0013888 (Peniciaculin B)
RDKit 3D
80 81 0 0 0 0 0 0 0 0999 V2000
-8.5464 -3.4274 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1122 -1.9930 -0.0982 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2902 -1.3344 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8271 -1.3266 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3871 0.0972 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1199 0.1670 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 1.5588 -0.3293 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6094 2.4532 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 2.1907 -1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 1.5116 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3233 2.1073 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.0821 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 1.4195 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 1.3878 2.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 0.9745 2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 1.5932 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 2.6343 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 1.0800 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 -0.0821 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 -0.5954 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -0.0060 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4409 -0.6022 -1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7010 -2.0098 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -0.9003 -2.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 0.2454 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2795 0.8412 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8886 0.1374 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0650 -0.7295 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0074 -1.9073 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5063 -1.2394 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 1.1334 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 1.8072 -2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 1.6719 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 0.8120 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 0.8682 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.2484 -1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5659 -4.0368 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5657 -3.3324 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9016 -3.8684 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 -2.0556 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0748 -0.2669 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1328 -1.3489 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6301 -1.9014 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7316 -1.3450 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0443 -1.8733 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1632 0.5181 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1920 0.6979 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 -0.4552 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3411 -0.2373 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4794 2.5337 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9457 2.0182 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1467 3.4454 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 2.6353 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 2.6210 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 2.5490 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 2.3246 3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 0.6028 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -0.5517 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 -1.4906 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 -2.4563 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -2.6279 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.0617 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 -1.6651 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3316 -0.3059 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 1.1186 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0773 1.5622 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5429 1.6003 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 -0.3957 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2531 0.9547 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9877 -0.1396 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0198 -2.4289 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3076 -2.7066 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9668 -1.7319 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1035 -2.1616 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6168 -1.4033 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1371 -0.4890 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 2.6346 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 2.5739 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 0.3019 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 -0.2238 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 6
7 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
22 24 1 6
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
21 31 1 0
31 32 1 0
31 33 2 0
13 34 1 0
34 35 2 0
35 36 1 0
35 10 1 0
33 18 1 0
1 37 1 0
1 38 1 0
1 39 1 0
2 40 1 1
3 41 1 0
3 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 0
5 47 1 0
6 48 1 0
6 49 1 0
8 50 1 0
8 51 1 0
8 52 1 0
9 53 1 0
11 54 1 0
12 55 1 0
14 56 1 0
14 57 1 0
19 58 1 0
20 59 1 0
23 60 1 0
23 61 1 0
23 62 1 0
24 63 1 0
25 64 1 0
25 65 1 0
26 66 1 0
26 67 1 0
27 68 1 0
27 69 1 0
28 70 1 6
29 71 1 0
29 72 1 0
29 73 1 0
30 74 1 0
30 75 1 0
30 76 1 0
32 77 1 0
33 78 1 0
34 79 1 0
36 80 1 0
M END
3D SDF for NP0013888 (Peniciaculin B)
Mrv1652307042106593D
80 81 0 0 0 0 999 V2000
-8.5464 -3.4274 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1122 -1.9930 -0.0982 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2902 -1.3344 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8271 -1.3266 -1.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3871 0.0972 -1.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1199 0.1670 -0.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5883 1.5588 -0.3293 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6094 2.4532 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 2.1907 -1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 1.5116 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3233 2.1073 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.0821 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 1.4195 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 1.3878 2.8396 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2509 0.9745 2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 1.5932 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 2.6343 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 1.0800 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 -0.0821 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 -0.5954 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -0.0060 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4409 -0.6022 -1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7010 -2.0098 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -0.9003 -2.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 0.2454 -1.6273 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2795 0.8412 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8886 0.1374 0.6358 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0650 -0.7295 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0074 -1.9073 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5063 -1.2394 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 1.1334 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 1.8072 -2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 1.6719 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 0.8120 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 0.8682 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.2484 -1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5659 -4.0368 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5657 -3.3324 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9016 -3.8684 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 -2.0556 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0748 -0.2669 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1328 -1.3489 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6301 -1.9014 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7316 -1.3450 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0443 -1.8733 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1632 0.5181 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1920 0.6979 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 -0.4552 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3411 -0.2373 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4794 2.5337 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9457 2.0182 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1467 3.4454 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 2.6353 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 2.6210 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 2.5490 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 2.3246 3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 0.6028 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -0.5517 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 -1.4906 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 -2.4563 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -2.6279 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.0617 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 -1.6651 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3316 -0.3059 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 1.1186 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0773 1.5622 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5429 1.6003 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 -0.3957 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2531 0.9547 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9877 -0.1396 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0198 -2.4289 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3076 -2.7066 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9668 -1.7319 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1035 -2.1616 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6168 -1.4033 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1371 -0.4890 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 2.6346 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 2.5739 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 0.3019 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 -0.2238 -1.5875 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 6 0 0 0
7 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 6 0 0 0
22 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
28 30 1 0 0 0 0
21 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
13 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 10 1 0 0 0 0
33 18 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
2 40 1 1 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
6 48 1 0 0 0 0
6 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 0 0 0 0
11 54 1 0 0 0 0
12 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 6 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
36 80 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013888
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])C1=C([H])C([H])=C(C(O[H])=C1[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H44O6/c1-20(2)9-7-15-29(5,34)24-13-11-22(17-26(24)31)19-36-28(33)23-12-14-25(27(32)18-23)30(6,35)16-8-10-21(3)4/h11-14,17-18,20-21,31-32,34-35H,7-10,15-16,19H2,1-6H3/t29-,30-/m0/s1
> <INCHI_KEY>
KNIRNRYVMBOJSZ-KYJUHHDHSA-N
> <FORMULA>
C30H44O6
> <MOLECULAR_WEIGHT>
500.676
> <EXACT_MASS>
500.313789137
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
58.48406014569542
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenyl}methyl 3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoate
> <ALOGPS_LOGP>
6.17
> <JCHEM_LOGP>
7.240164078
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.90168517120491
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.269126950043937
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1931589383996526
> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001
> <JCHEM_REFRACTIVITY>
144.15469999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.26e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenyl}methyl 3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013888 (Peniciaculin B)
RDKit 3D
80 81 0 0 0 0 0 0 0 0999 V2000
-8.5464 -3.4274 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1122 -1.9930 -0.0982 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2902 -1.3344 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8271 -1.3266 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3871 0.0972 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1199 0.1670 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 1.5588 -0.3293 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6094 2.4532 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 2.1907 -1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 1.5116 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3233 2.1073 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.0821 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 1.4195 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 1.3878 2.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 0.9745 2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 1.5932 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 2.6343 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 1.0800 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 -0.0821 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 -0.5954 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -0.0060 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4409 -0.6022 -1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7010 -2.0098 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -0.9003 -2.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 0.2454 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2795 0.8412 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8886 0.1374 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0650 -0.7295 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0074 -1.9073 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5063 -1.2394 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 1.1334 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 1.8072 -2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 1.6719 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 0.8120 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 0.8682 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.2484 -1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5659 -4.0368 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5657 -3.3324 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9016 -3.8684 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 -2.0556 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0748 -0.2669 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1328 -1.3489 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6301 -1.9014 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7316 -1.3450 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0443 -1.8733 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1632 0.5181 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1920 0.6979 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 -0.4552 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3411 -0.2373 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4794 2.5337 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9457 2.0182 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1467 3.4454 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 2.6353 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 2.6210 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 2.5490 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 2.3246 3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 0.6028 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -0.5517 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 -1.4906 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 -2.4563 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -2.6279 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.0617 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 -1.6651 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3316 -0.3059 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 1.1186 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0773 1.5622 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5429 1.6003 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 -0.3957 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2531 0.9547 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9877 -0.1396 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0198 -2.4289 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3076 -2.7066 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9668 -1.7319 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1035 -2.1616 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6168 -1.4033 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1371 -0.4890 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 2.6346 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 2.5739 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 0.3019 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 -0.2238 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 6
7 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
22 24 1 6
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
21 31 1 0
31 32 1 0
31 33 2 0
13 34 1 0
34 35 2 0
35 36 1 0
35 10 1 0
33 18 1 0
1 37 1 0
1 38 1 0
1 39 1 0
2 40 1 1
3 41 1 0
3 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 0
5 47 1 0
6 48 1 0
6 49 1 0
8 50 1 0
8 51 1 0
8 52 1 0
9 53 1 0
11 54 1 0
12 55 1 0
14 56 1 0
14 57 1 0
19 58 1 0
20 59 1 0
23 60 1 0
23 61 1 0
23 62 1 0
24 63 1 0
25 64 1 0
25 65 1 0
26 66 1 0
26 67 1 0
27 68 1 0
27 69 1 0
28 70 1 6
29 71 1 0
29 72 1 0
29 73 1 0
30 74 1 0
30 75 1 0
30 76 1 0
32 77 1 0
33 78 1 0
34 79 1 0
36 80 1 0
M END
PDB for NP0013888 (Peniciaculin 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 -8.546 -3.427 -0.420 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.112 -1.993 -0.098 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.290 -1.334 0.572 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.827 -1.327 -1.416 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.387 0.097 -1.304 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.120 0.167 -0.494 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.588 1.559 -0.329 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.609 2.453 0.379 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.271 2.191 -1.531 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.353 1.512 0.472 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.323 2.107 1.705 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.185 2.082 2.506 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.062 1.420 1.998 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.867 1.388 2.840 0.00 0.00 C+0 HETATM 15 O UNK 0 0.251 0.975 2.124 0.00 0.00 O+0 HETATM 16 C UNK 0 0.786 1.593 1.027 0.00 0.00 C+0 HETATM 17 O UNK 0 0.255 2.634 0.585 0.00 0.00 O+0 HETATM 18 C UNK 0 1.968 1.080 0.341 0.00 0.00 C+0 HETATM 19 C UNK 0 2.571 -0.082 0.824 0.00 0.00 C+0 HETATM 20 C UNK 0 3.687 -0.595 0.204 0.00 0.00 C+0 HETATM 21 C UNK 0 4.255 -0.006 -0.898 0.00 0.00 C+0 HETATM 22 C UNK 0 5.441 -0.602 -1.499 0.00 0.00 C+0 HETATM 23 C UNK 0 5.701 -2.010 -0.971 0.00 0.00 C+0 HETATM 24 O UNK 0 5.056 -0.900 -2.850 0.00 0.00 O+0 HETATM 25 C UNK 0 6.642 0.245 -1.627 0.00 0.00 C+0 HETATM 26 C UNK 0 7.279 0.841 -0.473 0.00 0.00 C+0 HETATM 27 C UNK 0 7.889 0.137 0.636 0.00 0.00 C+0 HETATM 28 C UNK 0 9.065 -0.730 0.460 0.00 0.00 C+0 HETATM 29 C UNK 0 9.007 -1.907 -0.421 0.00 0.00 C+0 HETATM 30 C UNK 0 9.506 -1.239 1.853 0.00 0.00 C+0 HETATM 31 C UNK 0 3.660 1.133 -1.369 0.00 0.00 C+0 HETATM 32 O UNK 0 4.162 1.807 -2.487 0.00 0.00 O+0 HETATM 33 C UNK 0 2.522 1.672 -0.751 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.062 0.812 0.764 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.238 0.868 -0.002 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.208 0.248 -1.243 0.00 0.00 O+0 HETATM 37 H UNK 0 -8.566 -4.037 0.508 0.00 0.00 H+0 HETATM 38 H UNK 0 -9.566 -3.332 -0.875 0.00 0.00 H+0 HETATM 39 H UNK 0 -7.902 -3.868 -1.208 0.00 0.00 H+0 HETATM 40 H UNK 0 -7.226 -2.056 0.551 0.00 0.00 H+0 HETATM 41 H UNK 0 -9.075 -0.267 0.803 0.00 0.00 H+0 HETATM 42 H UNK 0 -10.133 -1.349 -0.161 0.00 0.00 H+0 HETATM 43 H UNK 0 -9.630 -1.901 1.456 0.00 0.00 H+0 HETATM 44 H UNK 0 -8.732 -1.345 -2.062 0.00 0.00 H+0 HETATM 45 H UNK 0 -7.044 -1.873 -1.982 0.00 0.00 H+0 HETATM 46 H UNK 0 -7.163 0.518 -2.296 0.00 0.00 H+0 HETATM 47 H UNK 0 -8.192 0.698 -0.828 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.377 -0.455 -0.983 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.341 -0.237 0.533 0.00 0.00 H+0 HETATM 50 H UNK 0 -7.479 2.534 -0.336 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.946 2.018 1.330 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.147 3.445 0.546 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.080 2.635 -1.860 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.168 2.621 2.120 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.151 2.549 3.480 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.711 2.325 3.415 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.051 0.603 3.632 0.00 0.00 H+0 HETATM 58 H UNK 0 2.124 -0.552 1.697 0.00 0.00 H+0 HETATM 59 H UNK 0 4.123 -1.491 0.603 0.00 0.00 H+0 HETATM 60 H UNK 0 6.453 -2.456 -1.673 0.00 0.00 H+0 HETATM 61 H UNK 0 4.784 -2.628 -1.117 0.00 0.00 H+0 HETATM 62 H UNK 0 6.000 -2.062 0.066 0.00 0.00 H+0 HETATM 63 H UNK 0 4.445 -1.665 -2.861 0.00 0.00 H+0 HETATM 64 H UNK 0 7.332 -0.306 -2.340 0.00 0.00 H+0 HETATM 65 H UNK 0 6.337 1.119 -2.300 0.00 0.00 H+0 HETATM 66 H UNK 0 8.077 1.562 -0.877 0.00 0.00 H+0 HETATM 67 H UNK 0 6.543 1.600 -0.027 0.00 0.00 H+0 HETATM 68 H UNK 0 7.162 -0.396 1.315 0.00 0.00 H+0 HETATM 69 H UNK 0 8.253 0.955 1.358 0.00 0.00 H+0 HETATM 70 H UNK 0 9.988 -0.140 0.128 0.00 0.00 H+0 HETATM 71 H UNK 0 10.020 -2.429 -0.290 0.00 0.00 H+0 HETATM 72 H UNK 0 8.308 -2.707 -0.053 0.00 0.00 H+0 HETATM 73 H UNK 0 8.967 -1.732 -1.499 0.00 0.00 H+0 HETATM 74 H UNK 0 10.104 -2.162 1.741 0.00 0.00 H+0 HETATM 75 H UNK 0 8.617 -1.403 2.497 0.00 0.00 H+0 HETATM 76 H UNK 0 10.137 -0.489 2.355 0.00 0.00 H+0 HETATM 77 H UNK 0 3.758 2.635 -2.856 0.00 0.00 H+0 HETATM 78 H UNK 0 2.066 2.574 -1.137 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.187 0.302 0.389 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.385 -0.224 -1.587 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 4 40 CONECT 3 2 41 42 43 CONECT 4 2 5 44 45 CONECT 5 4 6 46 47 CONECT 6 5 7 48 49 CONECT 7 6 8 9 10 CONECT 8 7 50 51 52 CONECT 9 7 53 CONECT 10 7 11 35 CONECT 11 10 12 54 CONECT 12 11 13 55 CONECT 13 12 14 34 CONECT 14 13 15 56 57 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 33 CONECT 19 18 20 58 CONECT 20 19 21 59 CONECT 21 20 22 31 CONECT 22 21 23 24 25 CONECT 23 22 60 61 62 CONECT 24 22 63 CONECT 25 22 26 64 65 CONECT 26 25 27 66 67 CONECT 27 26 28 68 69 CONECT 28 27 29 30 70 CONECT 29 28 71 72 73 CONECT 30 28 74 75 76 CONECT 31 21 32 33 CONECT 32 31 77 CONECT 33 31 18 78 CONECT 34 13 35 79 CONECT 35 34 36 10 CONECT 36 35 80 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 3 CONECT 42 3 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 6 CONECT 49 6 CONECT 50 8 CONECT 51 8 CONECT 52 8 CONECT 53 9 CONECT 54 11 CONECT 55 12 CONECT 56 14 CONECT 57 14 CONECT 58 19 CONECT 59 20 CONECT 60 23 CONECT 61 23 CONECT 62 23 CONECT 63 24 CONECT 64 25 CONECT 65 25 CONECT 66 26 CONECT 67 26 CONECT 68 27 CONECT 69 27 CONECT 70 28 CONECT 71 29 CONECT 72 29 CONECT 73 29 CONECT 74 30 CONECT 75 30 CONECT 76 30 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 36 MASTER 0 0 0 0 0 0 0 0 80 0 162 0 END SMILES for NP0013888 (Peniciaculin B)[H]OC1=C([H])C(=C([H])C([H])=C1[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])C1=C([H])C([H])=C(C(O[H])=C1[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0013888 (Peniciaculin B)InChI=1S/C30H44O6/c1-20(2)9-7-15-29(5,34)24-13-11-22(17-26(24)31)19-36-28(33)23-12-14-25(27(32)18-23)30(6,35)16-8-10-21(3)4/h11-14,17-18,20-21,31-32,34-35H,7-10,15-16,19H2,1-6H3/t29-,30-/m0/s1 3D Structure for NP0013888 (Peniciaculin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H44O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 500.6760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 500.31379 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenyl}methyl 3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenyl}methyl 3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCC[C@](C)(O)C1=C(O)C=C(COC(=O)C2=CC(O)=C(C=C2)[C@@](C)(O)CCCC(C)C)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H44O6/c1-20(2)9-7-15-29(5,34)24-13-11-22(17-26(24)31)19-36-28(33)23-12-14-25(27(32)18-23)30(6,35)16-8-10-21(3)4/h11-14,17-18,20-21,31-32,34-35H,7-10,15-16,19H2,1-6H3/t29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KNIRNRYVMBOJSZ-KYJUHHDHSA-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 | NPA011624 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35000217 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 122177658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
