Showing NP-Card for Xyloketal E (NP0003842)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:24:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003842 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Xyloketal E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Xyloketal E is found in Xylaria. Based on a literature review very few articles have been published on (4R,7R,8R,15R,18R,19R)-12-[(2R,4R)-2,4-dimethyloxolan-2-yl]-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]Icosa-1,10,12-trien-11-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003842 (Xyloketal E)
Mrv1652306242117503D
68 73 0 0 0 0 999 V2000
-3.8698 -4.7653 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9025 -3.3828 -0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6265 -3.4592 0.9141 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4423 -2.7953 1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -1.7732 0.1997 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5529 -0.8613 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -1.0599 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -1.6944 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -3.0393 -0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 -1.0563 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 0.2786 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 0.9544 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.2915 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 1.1086 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 2.4854 0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3180 2.8200 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 3.0985 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 4.4050 1.7158 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0124 4.4987 0.7683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1610 5.6074 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 3.1373 0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2381 2.4118 0.6573 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5485 0.9592 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 0.2103 0.4127 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9053 1.0958 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -0.3579 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 -1.2041 1.5974 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8841 -1.8066 0.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1890 -1.6938 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 -1.0291 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5277 -1.8347 -0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7482 -2.5317 -1.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8118 -5.2547 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -4.5827 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -5.3420 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -2.9717 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -4.5564 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 -3.1586 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 -0.4400 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -0.1134 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 -1.4592 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -3.5506 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 3.0263 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 2.0697 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 3.7842 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 5.1175 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 4.6942 2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 4.7162 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 6.0272 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 6.4727 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 5.2829 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 3.2371 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 2.8017 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 2.6231 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4793 1.1668 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 0.8128 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 2.1596 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 -0.7159 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 -2.0222 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6169 -2.9012 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -1.3657 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6898 -2.6985 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 -1.0499 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -0.7644 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 -2.6055 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -2.4036 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -3.2299 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 -1.8233 -1.8033 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 1 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 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 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
11 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
24 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
30 31 1 0 0 0 0
5 32 1 0 0 0 0
32 2 1 0 0 0 0
13 7 1 0 0 0 0
21 15 1 0 0 0 0
30 24 1 0 0 0 0
31 10 1 0 0 0 0
22 12 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
2 36 1 1 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
9 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 1 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 6 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 1 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 6 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
M END
3D MOL for NP0003842 (Xyloketal E)
RDKit 3D
68 73 0 0 0 0 0 0 0 0999 V2000
-3.8698 -4.7653 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9025 -3.3828 -0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6265 -3.4592 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 -2.7953 1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -1.7732 0.1997 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5529 -0.8613 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -1.0599 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -1.6944 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -3.0393 -0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 -1.0563 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 0.2786 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 0.9544 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.2915 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 1.1086 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 2.4854 0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3180 2.8200 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 3.0985 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 4.4050 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 4.4987 0.7683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1610 5.6074 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 3.1373 0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2381 2.4118 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 0.9592 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 0.2103 0.4127 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9053 1.0958 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -0.3579 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 -1.2041 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 -1.8066 0.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1890 -1.6938 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 -1.0291 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5277 -1.8347 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 -2.5317 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -5.2547 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -4.5827 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -5.3420 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -2.9717 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -4.5564 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 -3.1586 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 -0.4400 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -0.1134 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 -1.4592 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -3.5506 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 3.0263 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 2.0697 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 3.7842 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 5.1175 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 4.6942 2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 4.7162 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 6.0272 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 6.4727 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 5.2829 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 3.2371 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 2.8017 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 2.6231 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4793 1.1668 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 0.8128 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 2.1596 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 -0.7159 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 -2.0222 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6169 -2.9012 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -1.3657 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6898 -2.6985 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 -1.0499 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -0.7644 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 -2.6055 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -2.4036 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -3.2299 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 -1.8233 -1.8033 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 1
5 7 1 0
7 8 2 0
8 9 1 0
8 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 6
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
11 23 1 0
23 24 1 0
24 25 1 6
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
5 32 1 0
32 2 1 0
13 7 1 0
21 15 1 0
30 24 1 0
31 10 1 0
22 12 1 0
1 33 1 0
1 34 1 0
1 35 1 0
2 36 1 1
3 37 1 0
3 38 1 0
6 39 1 0
6 40 1 0
6 41 1 0
9 42 1 0
16 43 1 0
16 44 1 0
16 45 1 0
18 46 1 0
18 47 1 0
19 48 1 1
20 49 1 0
20 50 1 0
20 51 1 0
21 52 1 6
22 53 1 0
22 54 1 0
25 55 1 0
25 56 1 0
25 57 1 0
27 58 1 0
27 59 1 0
28 60 1 1
29 61 1 0
29 62 1 0
29 63 1 0
30 64 1 6
31 65 1 0
31 66 1 0
32 67 1 0
32 68 1 0
M END
3D SDF for NP0003842 (Xyloketal E)
Mrv1652306242117503D
68 73 0 0 0 0 999 V2000
-3.8698 -4.7653 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9025 -3.3828 -0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6265 -3.4592 0.9141 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4423 -2.7953 1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -1.7732 0.1997 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5529 -0.8613 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -1.0599 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -1.6944 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -3.0393 -0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 -1.0563 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 0.2786 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 0.9544 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.2915 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 1.1086 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 2.4854 0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3180 2.8200 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 3.0985 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 4.4050 1.7158 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0124 4.4987 0.7683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1610 5.6074 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 3.1373 0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2381 2.4118 0.6573 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5485 0.9592 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 0.2103 0.4127 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9053 1.0958 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -0.3579 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 -1.2041 1.5974 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8841 -1.8066 0.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1890 -1.6938 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 -1.0291 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5277 -1.8347 -0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7482 -2.5317 -1.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8118 -5.2547 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -4.5827 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -5.3420 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -2.9717 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -4.5564 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 -3.1586 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 -0.4400 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -0.1134 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 -1.4592 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -3.5506 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 3.0263 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 2.0697 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 3.7842 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 5.1175 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 4.6942 2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 4.7162 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 6.0272 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 6.4727 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 5.2829 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 3.2371 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 2.8017 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 2.6231 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4793 1.1668 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 0.8128 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 2.1596 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 -0.7159 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 -2.0222 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6169 -2.9012 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -1.3657 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6898 -2.6985 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 -1.0499 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -0.7644 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 -2.6055 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -2.4036 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -3.2299 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 -1.8233 -1.8033 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 1 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 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 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
11 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
24 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
30 31 1 0 0 0 0
5 32 1 0 0 0 0
32 2 1 0 0 0 0
13 7 1 0 0 0 0
21 15 1 0 0 0 0
30 24 1 0 0 0 0
31 10 1 0 0 0 0
22 12 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
2 36 1 1 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
9 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 1 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 6 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 1 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 6 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003842
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C2=C(C3=C1C([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]1(O3)C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]1(O2)C([H])([H])[H])[C@@]1(OC([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3/t13-,14+,15+,18-,19-,24-,25-,26-/m1/s1
> <INCHI_KEY>
ZNYRREFJIKRTIT-LJJJLYAGSA-N
> <FORMULA>
C26H36O6
> <MOLECULAR_WEIGHT>
444.568
> <EXACT_MASS>
444.251188879
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
50.5970544082114
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R,7R,8R,15R,18R,19R)-12-[(2R,4R)-2,4-dimethyloxolan-2-yl]-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-11-ol
> <ALOGPS_LOGP>
3.92
> <JCHEM_LOGP>
4.648197722
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.57349150262857
> <JCHEM_PKA_STRONGEST_BASIC>
-3.760852989355064
> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001
> <JCHEM_REFRACTIVITY>
120.81400000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.73e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R,8R,15R,18R,19R)-12-[(2R,4R)-2,4-dimethyloxolan-2-yl]-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-11-ol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003842 (Xyloketal E)
RDKit 3D
68 73 0 0 0 0 0 0 0 0999 V2000
-3.8698 -4.7653 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9025 -3.3828 -0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6265 -3.4592 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 -2.7953 1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -1.7732 0.1997 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5529 -0.8613 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -1.0599 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -1.6944 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -3.0393 -0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 -1.0563 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 0.2786 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 0.9544 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.2915 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 1.1086 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 2.4854 0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3180 2.8200 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 3.0985 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 4.4050 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 4.4987 0.7683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1610 5.6074 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 3.1373 0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2381 2.4118 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 0.9592 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 0.2103 0.4127 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9053 1.0958 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -0.3579 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 -1.2041 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 -1.8066 0.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1890 -1.6938 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 -1.0291 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5277 -1.8347 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 -2.5317 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -5.2547 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -4.5827 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -5.3420 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -2.9717 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -4.5564 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 -3.1586 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 -0.4400 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -0.1134 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 -1.4592 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -3.5506 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 3.0263 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 2.0697 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 3.7842 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 5.1175 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 4.6942 2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 4.7162 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 6.0272 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 6.4727 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 5.2829 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 3.2371 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 2.8017 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 2.6231 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4793 1.1668 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 0.8128 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 2.1596 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 -0.7159 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 -2.0222 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6169 -2.9012 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -1.3657 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6898 -2.6985 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 -1.0499 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -0.7644 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 -2.6055 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -2.4036 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -3.2299 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 -1.8233 -1.8033 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 1
5 7 1 0
7 8 2 0
8 9 1 0
8 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 6
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
11 23 1 0
23 24 1 0
24 25 1 6
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
5 32 1 0
32 2 1 0
13 7 1 0
21 15 1 0
30 24 1 0
31 10 1 0
22 12 1 0
1 33 1 0
1 34 1 0
1 35 1 0
2 36 1 1
3 37 1 0
3 38 1 0
6 39 1 0
6 40 1 0
6 41 1 0
9 42 1 0
16 43 1 0
16 44 1 0
16 45 1 0
18 46 1 0
18 47 1 0
19 48 1 1
20 49 1 0
20 50 1 0
20 51 1 0
21 52 1 6
22 53 1 0
22 54 1 0
25 55 1 0
25 56 1 0
25 57 1 0
27 58 1 0
27 59 1 0
28 60 1 1
29 61 1 0
29 62 1 0
29 63 1 0
30 64 1 6
31 65 1 0
31 66 1 0
32 67 1 0
32 68 1 0
M END
PDB for NP0003842 (Xyloketal E)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 -3.870 -4.765 -1.217 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.902 -3.383 -0.547 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.627 -3.459 0.914 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.442 -2.795 1.169 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.397 -1.773 0.200 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.553 -0.861 0.501 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.145 -1.060 0.195 0.00 0.00 C+0 HETATM 8 C UNK 0 0.079 -1.694 -0.046 0.00 0.00 C+0 HETATM 9 O UNK 0 0.016 -3.039 -0.277 0.00 0.00 O+0 HETATM 10 C UNK 0 1.289 -1.056 -0.061 0.00 0.00 C+0 HETATM 11 C UNK 0 1.334 0.279 0.170 0.00 0.00 C+0 HETATM 12 C UNK 0 0.141 0.954 0.415 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.092 0.292 0.428 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.173 1.109 0.687 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.255 2.485 0.566 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.318 2.820 -0.466 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.566 3.099 1.778 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.164 4.405 1.716 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.012 4.499 0.768 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.161 5.607 -0.251 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.977 3.137 0.118 0.00 0.00 C+0 HETATM 22 C UNK 0 0.238 2.412 0.657 0.00 0.00 C+0 HETATM 23 O UNK 0 2.549 0.959 0.161 0.00 0.00 O+0 HETATM 24 C UNK 0 3.721 0.210 0.413 0.00 0.00 C+0 HETATM 25 C UNK 0 4.905 1.096 0.203 0.00 0.00 C+0 HETATM 26 O UNK 0 3.749 -0.358 1.675 0.00 0.00 O+0 HETATM 27 C UNK 0 4.858 -1.204 1.597 0.00 0.00 C+0 HETATM 28 C UNK 0 4.884 -1.807 0.232 0.00 0.00 C+0 HETATM 29 C UNK 0 6.189 -1.694 -0.480 0.00 0.00 C+0 HETATM 30 C UNK 0 3.761 -1.029 -0.470 0.00 0.00 C+0 HETATM 31 C UNK 0 2.528 -1.835 -0.331 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.748 -2.532 -1.041 0.00 0.00 C+0 HETATM 33 H UNK 0 -4.812 -5.255 -0.970 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.719 -4.583 -2.297 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.973 -5.342 -0.880 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.891 -2.972 -0.822 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.480 -4.556 1.156 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.463 -3.159 1.575 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.558 -0.440 1.518 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.756 -0.113 -0.312 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.532 -1.459 0.478 0.00 0.00 H+0 HETATM 42 H UNK 0 0.866 -3.551 -0.456 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.265 3.026 0.104 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.433 2.070 -1.246 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.082 3.784 -0.974 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.973 5.117 1.460 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.835 4.694 2.757 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.065 4.716 1.333 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.183 6.027 -0.167 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.472 6.473 -0.023 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.903 5.283 -1.276 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.947 3.237 -0.974 0.00 0.00 H+0 HETATM 53 H UNK 0 1.103 2.802 0.069 0.00 0.00 H+0 HETATM 54 H UNK 0 0.407 2.623 1.716 0.00 0.00 H+0 HETATM 55 H UNK 0 5.479 1.167 1.157 0.00 0.00 H+0 HETATM 56 H UNK 0 5.560 0.813 -0.625 0.00 0.00 H+0 HETATM 57 H UNK 0 4.588 2.160 -0.007 0.00 0.00 H+0 HETATM 58 H UNK 0 5.788 -0.716 1.903 0.00 0.00 H+0 HETATM 59 H UNK 0 4.675 -2.022 2.336 0.00 0.00 H+0 HETATM 60 H UNK 0 4.617 -2.901 0.262 0.00 0.00 H+0 HETATM 61 H UNK 0 5.976 -1.366 -1.537 0.00 0.00 H+0 HETATM 62 H UNK 0 6.690 -2.699 -0.602 0.00 0.00 H+0 HETATM 63 H UNK 0 6.932 -1.050 0.012 0.00 0.00 H+0 HETATM 64 H UNK 0 4.032 -0.764 -1.506 0.00 0.00 H+0 HETATM 65 H UNK 0 2.589 -2.606 0.463 0.00 0.00 H+0 HETATM 66 H UNK 0 2.335 -2.404 -1.278 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.005 -3.230 -1.415 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.131 -1.823 -1.803 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 32 36 CONECT 3 2 4 37 38 CONECT 4 3 5 CONECT 5 4 6 7 32 CONECT 6 5 39 40 41 CONECT 7 5 8 13 CONECT 8 7 9 10 CONECT 9 8 42 CONECT 10 8 11 31 CONECT 11 10 12 23 CONECT 12 11 13 22 CONECT 13 12 14 7 CONECT 14 13 15 CONECT 15 14 16 17 21 CONECT 16 15 43 44 45 CONECT 17 15 18 CONECT 18 17 19 46 47 CONECT 19 18 20 21 48 CONECT 20 19 49 50 51 CONECT 21 19 22 15 52 CONECT 22 21 12 53 54 CONECT 23 11 24 CONECT 24 23 25 26 30 CONECT 25 24 55 56 57 CONECT 26 24 27 CONECT 27 26 28 58 59 CONECT 28 27 29 30 60 CONECT 29 28 61 62 63 CONECT 30 28 31 24 64 CONECT 31 30 10 65 66 CONECT 32 5 2 67 68 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 3 CONECT 38 3 CONECT 39 6 CONECT 40 6 CONECT 41 6 CONECT 42 9 CONECT 43 16 CONECT 44 16 CONECT 45 16 CONECT 46 18 CONECT 47 18 CONECT 48 19 CONECT 49 20 CONECT 50 20 CONECT 51 20 CONECT 52 21 CONECT 53 22 CONECT 54 22 CONECT 55 25 CONECT 56 25 CONECT 57 25 CONECT 58 27 CONECT 59 27 CONECT 60 28 CONECT 61 29 CONECT 62 29 CONECT 63 29 CONECT 64 30 CONECT 65 31 CONECT 66 31 CONECT 67 32 CONECT 68 32 MASTER 0 0 0 0 0 0 0 0 68 0 146 0 END SMILES for NP0003842 (Xyloketal E)[H]OC1=C(C2=C(C3=C1C([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]1(O3)C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]1(O2)C([H])([H])[H])[C@@]1(OC([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0003842 (Xyloketal E)InChI=1S/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3/t13-,14+,15+,18-,19-,24-,25-,26-/m1/s1 3D Structure for NP0003842 (Xyloketal E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H36O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 444.5680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 444.25119 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R,7R,8R,15R,18R,19R)-12-[(2R,4R)-2,4-dimethyloxolan-2-yl]-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-11-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R,7R,8R,15R,18R,19R)-12-[(2R,4R)-2,4-dimethyloxolan-2-yl]-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-11-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1CO[C@](C)(C1)C1=C2O[C@@]3(C)OC[C@H](C)[C@H]3CC2=C2O[C@@]3(C)OC[C@H](C)[C@H]3CC2=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3/t13-,14+,15+,18-,19-,24-,25-,26-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZNYRREFJIKRTIT-LJJJLYAGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001742 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9277456 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11102314 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
