Showing NP-Card for tubocapsanolide A (NP0032903)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:35:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tubocapsanolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | tubocapsanolide A is found in Tubocapsicum anomalum. tubocapsanolide A was first documented in 2007 (Hsieh, P. -W., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0032903 (tubocapsanolide A)
Mrv1652306202101353D
70 76 0 0 0 0 999 V2000
-3.9782 -2.1687 7.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 -2.1977 6.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -2.3975 6.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -2.5626 7.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -2.5337 5.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 -2.9213 5.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -2.2524 4.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -1.4118 3.9448 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7053 -1.3527 2.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0826 -0.7174 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.6312 1.5892 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5441 0.7683 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -0.0223 2.1012 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6056 0.0808 0.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1092 -0.9722 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6620 -0.8377 -1.4783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1865 -0.6712 -1.4425 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7887 -0.5793 -2.7931 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2237 -1.4410 -3.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 -0.0109 -3.9580 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7866 0.5095 -5.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6881 -0.4115 -6.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 1.8290 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 2.4766 -5.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 1.8870 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 2.6078 -3.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 0.4061 -3.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3153 -0.4356 -4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 0.2939 -2.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5348 0.1506 -2.2292 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0518 0.1744 -0.7952 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4519 -0.9403 0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0118 -2.3116 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 -1.9923 4.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6273 -2.5153 8.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -1.1516 7.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 -2.8229 7.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -1.9506 7.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -2.2458 8.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 -3.6093 7.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -0.4080 4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -2.3933 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -0.6209 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 0.2839 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -1.3268 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 -0.2183 3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 1.0926 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -0.1531 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -1.9432 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -1.7842 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -1.5151 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 0.2388 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -0.4774 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 0.5856 -4.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -1.2986 -5.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 2.2792 -6.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 3.4483 -5.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -1.4869 -4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -0.4076 -5.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 -0.0624 -4.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 1.2363 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -0.7796 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 0.9633 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 1.1683 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 0.0949 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 -2.3353 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -2.5680 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 -3.1134 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7851 -2.9568 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -1.3024 4.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0 0 0 0
23 21 1 0 0 0 0
11 9 1 0 0 0 0
21 20 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
27 25 1 0 0 0 0
27 20 1 0 0 0 0
11 32 1 0 0 0 0
15 14 1 0 0 0 0
24 23 2 0 0 0 0
8 34 1 0 0 0 0
7 5 1 0 0 0 0
5 3 1 0 0 0 0
3 2 2 0 0 0 0
2 34 1 0 0 0 0
32 15 1 0 0 0 0
2 1 1 0 0 0 0
27 29 1 0 0 0 0
3 4 1 0 0 0 0
20 18 1 0 0 0 0
5 6 2 0 0 0 0
18 17 1 0 0 0 0
25 26 2 0 0 0 0
17 16 1 0 0 0 0
21 22 1 0 0 0 0
20 19 1 6 0 0 0
29 16 1 0 0 0 0
18 19 1 0 0 0 0
27 28 1 6 0 0 0
14 13 1 0 0 0 0
16 50 1 6 0 0 0
13 11 1 0 0 0 0
8 41 1 1 0 0 0
24 25 1 0 0 0 0
9 10 1 0 0 0 0
29 30 1 0 0 0 0
13 12 1 0 0 0 0
16 15 1 0 0 0 0
29 61 1 1 0 0 0
32 31 1 0 0 0 0
32 33 1 6 0 0 0
11 12 1 6 0 0 0
15 49 1 1 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
13 46 1 1 0 0 0
24 57 1 0 0 0 0
23 56 1 0 0 0 0
21 54 1 1 0 0 0
18 53 1 1 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
9 42 1 6 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
4 40 1 0 0 0 0
22 55 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
M END
3D MOL for NP0032903 (tubocapsanolide A)
RDKit 3D
70 76 0 0 0 0 0 0 0 0999 V2000
-3.9782 -2.1687 7.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 -2.1977 6.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -2.3975 6.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -2.5626 7.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -2.5337 5.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 -2.9213 5.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -2.2524 4.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -1.4118 3.9448 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7053 -1.3527 2.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0826 -0.7174 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.6312 1.5892 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5441 0.7683 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -0.0223 2.1012 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6056 0.0808 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 -0.9722 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6620 -0.8377 -1.4783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1865 -0.6712 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 -0.5793 -2.7931 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2237 -1.4410 -3.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 -0.0109 -3.9580 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7866 0.5095 -5.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6881 -0.4115 -6.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 1.8290 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 2.4766 -5.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 1.8870 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 2.6078 -3.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 0.4061 -3.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3153 -0.4356 -4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 0.2939 -2.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5348 0.1506 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 0.1744 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 -0.9403 0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0118 -2.3116 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 -1.9923 4.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6273 -2.5153 8.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -1.1516 7.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 -2.8229 7.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -1.9506 7.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -2.2458 8.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 -3.6093 7.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -0.4080 4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -2.3933 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -0.6209 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 0.2839 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -1.3268 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 -0.2183 3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 1.0926 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -0.1531 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -1.9432 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -1.7842 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -1.5151 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 0.2388 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -0.4774 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 0.5856 -4.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -1.2986 -5.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 2.2792 -6.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 3.4483 -5.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -1.4869 -4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -0.4076 -5.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 -0.0624 -4.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 1.2363 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -0.7796 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 0.9633 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 1.1683 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 0.0949 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 -2.3353 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -2.5680 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 -3.1134 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7851 -2.9568 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -1.3024 4.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0
23 21 1 0
11 9 1 0
21 20 1 0
9 8 1 0
8 7 1 0
27 25 1 0
27 20 1 0
11 32 1 0
15 14 1 0
24 23 2 0
8 34 1 0
7 5 1 0
5 3 1 0
3 2 2 0
2 34 1 0
32 15 1 0
2 1 1 0
27 29 1 0
3 4 1 0
20 18 1 0
5 6 2 0
18 17 1 0
25 26 2 0
17 16 1 0
21 22 1 0
20 19 1 6
29 16 1 0
18 19 1 0
27 28 1 6
14 13 1 0
16 50 1 6
13 11 1 0
8 41 1 1
24 25 1 0
9 10 1 0
29 30 1 0
13 12 1 0
16 15 1 0
29 61 1 1
32 31 1 0
32 33 1 6
11 12 1 6
15 49 1 1
14 47 1 0
14 48 1 0
13 46 1 1
24 57 1 0
23 56 1 0
21 54 1 1
18 53 1 1
17 51 1 0
17 52 1 0
31 64 1 0
31 65 1 0
30 62 1 0
30 63 1 0
9 42 1 6
34 69 1 0
34 70 1 0
1 35 1 0
1 36 1 0
1 37 1 0
4 38 1 0
4 39 1 0
4 40 1 0
22 55 1 0
28 58 1 0
28 59 1 0
28 60 1 0
10 43 1 0
10 44 1 0
10 45 1 0
33 66 1 0
33 67 1 0
33 68 1 0
M END
3D SDF for NP0032903 (tubocapsanolide A)
Mrv1652306202101353D
70 76 0 0 0 0 999 V2000
-3.9782 -2.1687 7.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 -2.1977 6.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -2.3975 6.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -2.5626 7.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -2.5337 5.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 -2.9213 5.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -2.2524 4.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -1.4118 3.9448 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7053 -1.3527 2.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0826 -0.7174 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.6312 1.5892 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5441 0.7683 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -0.0223 2.1012 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6056 0.0808 0.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1092 -0.9722 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6620 -0.8377 -1.4783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1865 -0.6712 -1.4425 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7887 -0.5793 -2.7931 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2237 -1.4410 -3.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 -0.0109 -3.9580 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7866 0.5095 -5.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6881 -0.4115 -6.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 1.8290 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 2.4766 -5.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 1.8870 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 2.6078 -3.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 0.4061 -3.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3153 -0.4356 -4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 0.2939 -2.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5348 0.1506 -2.2292 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0518 0.1744 -0.7952 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4519 -0.9403 0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0118 -2.3116 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 -1.9923 4.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6273 -2.5153 8.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -1.1516 7.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 -2.8229 7.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -1.9506 7.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -2.2458 8.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 -3.6093 7.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -0.4080 4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -2.3933 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -0.6209 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 0.2839 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -1.3268 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 -0.2183 3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 1.0926 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -0.1531 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -1.9432 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -1.7842 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -1.5151 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 0.2388 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -0.4774 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 0.5856 -4.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -1.2986 -5.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 2.2792 -6.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 3.4483 -5.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -1.4869 -4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -0.4076 -5.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 -0.0624 -4.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 1.2363 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -0.7796 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 0.9633 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 1.1683 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 0.0949 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 -2.3353 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -2.5680 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 -3.1134 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7851 -2.9568 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -1.3024 4.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0 0 0 0
23 21 1 0 0 0 0
11 9 1 0 0 0 0
21 20 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
27 25 1 0 0 0 0
27 20 1 0 0 0 0
11 32 1 0 0 0 0
15 14 1 0 0 0 0
24 23 2 0 0 0 0
8 34 1 0 0 0 0
7 5 1 0 0 0 0
5 3 1 0 0 0 0
3 2 2 0 0 0 0
2 34 1 0 0 0 0
32 15 1 0 0 0 0
2 1 1 0 0 0 0
27 29 1 0 0 0 0
3 4 1 0 0 0 0
20 18 1 0 0 0 0
5 6 2 0 0 0 0
18 17 1 0 0 0 0
25 26 2 0 0 0 0
17 16 1 0 0 0 0
21 22 1 0 0 0 0
20 19 1 6 0 0 0
29 16 1 0 0 0 0
18 19 1 0 0 0 0
27 28 1 6 0 0 0
14 13 1 0 0 0 0
16 50 1 6 0 0 0
13 11 1 0 0 0 0
8 41 1 1 0 0 0
24 25 1 0 0 0 0
9 10 1 0 0 0 0
29 30 1 0 0 0 0
13 12 1 0 0 0 0
16 15 1 0 0 0 0
29 61 1 1 0 0 0
32 31 1 0 0 0 0
32 33 1 6 0 0 0
11 12 1 6 0 0 0
15 49 1 1 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
13 46 1 1 0 0 0
24 57 1 0 0 0 0
23 56 1 0 0 0 0
21 54 1 1 0 0 0
18 53 1 1 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
9 42 1 6 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
4 40 1 0 0 0 0
22 55 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032903
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])=C([H])C(=O)[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]5([H])O[C@@]45[C@]([H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]3([H])O[C@@]123
> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18-,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1
> <INCHI_KEY>
RQGXOMVMGPVOQK-JMUVZPMZSA-N
> <FORMULA>
C28H36O6
> <MOLECULAR_WEIGHT>
468.59
> <EXACT_MASS>
468.251188879
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
51.587800706348254
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2R,6S,7R,9R,11S,12R,14R,16S,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}.0^{14,16}]nonadec-4-en-3-one
> <ALOGPS_LOGP>
2.54
> <JCHEM_LOGP>
3.8318021983333317
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44390343989344
> <JCHEM_PKA_STRONGEST_BASIC>
-3.473588446051197
> <JCHEM_POLAR_SURFACE_AREA>
88.66
> <JCHEM_REFRACTIVITY>
124.70069999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.07e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,9R,11S,12R,14R,16S,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}.0^{14,16}]nonadec-4-en-3-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032903 (tubocapsanolide A)
RDKit 3D
70 76 0 0 0 0 0 0 0 0999 V2000
-3.9782 -2.1687 7.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 -2.1977 6.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -2.3975 6.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -2.5626 7.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -2.5337 5.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 -2.9213 5.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -2.2524 4.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -1.4118 3.9448 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7053 -1.3527 2.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0826 -0.7174 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.6312 1.5892 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5441 0.7683 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -0.0223 2.1012 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6056 0.0808 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 -0.9722 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6620 -0.8377 -1.4783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1865 -0.6712 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 -0.5793 -2.7931 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2237 -1.4410 -3.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 -0.0109 -3.9580 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7866 0.5095 -5.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6881 -0.4115 -6.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 1.8290 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 2.4766 -5.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 1.8870 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 2.6078 -3.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 0.4061 -3.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3153 -0.4356 -4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 0.2939 -2.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5348 0.1506 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 0.1744 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 -0.9403 0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0118 -2.3116 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 -1.9923 4.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6273 -2.5153 8.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -1.1516 7.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 -2.8229 7.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -1.9506 7.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -2.2458 8.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 -3.6093 7.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -0.4080 4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -2.3933 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -0.6209 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 0.2839 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -1.3268 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 -0.2183 3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 1.0926 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -0.1531 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -1.9432 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -1.7842 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -1.5151 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 0.2388 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -0.4774 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 0.5856 -4.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -1.2986 -5.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 2.2792 -6.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 3.4483 -5.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -1.4869 -4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -0.4076 -5.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 -0.0624 -4.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 1.2363 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -0.7796 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 0.9633 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 1.1683 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 0.0949 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 -2.3353 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -2.5680 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 -3.1134 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7851 -2.9568 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -1.3024 4.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0
23 21 1 0
11 9 1 0
21 20 1 0
9 8 1 0
8 7 1 0
27 25 1 0
27 20 1 0
11 32 1 0
15 14 1 0
24 23 2 0
8 34 1 0
7 5 1 0
5 3 1 0
3 2 2 0
2 34 1 0
32 15 1 0
2 1 1 0
27 29 1 0
3 4 1 0
20 18 1 0
5 6 2 0
18 17 1 0
25 26 2 0
17 16 1 0
21 22 1 0
20 19 1 6
29 16 1 0
18 19 1 0
27 28 1 6
14 13 1 0
16 50 1 6
13 11 1 0
8 41 1 1
24 25 1 0
9 10 1 0
29 30 1 0
13 12 1 0
16 15 1 0
29 61 1 1
32 31 1 0
32 33 1 6
11 12 1 6
15 49 1 1
14 47 1 0
14 48 1 0
13 46 1 1
24 57 1 0
23 56 1 0
21 54 1 1
18 53 1 1
17 51 1 0
17 52 1 0
31 64 1 0
31 65 1 0
30 62 1 0
30 63 1 0
9 42 1 6
34 69 1 0
34 70 1 0
1 35 1 0
1 36 1 0
1 37 1 0
4 38 1 0
4 39 1 0
4 40 1 0
22 55 1 0
28 58 1 0
28 59 1 0
28 60 1 0
10 43 1 0
10 44 1 0
10 45 1 0
33 66 1 0
33 67 1 0
33 68 1 0
M END
PDB for NP0032903 (tubocapsanolide A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -3.978 -2.169 7.296 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.918 -2.198 6.231 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.599 -2.397 6.445 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.937 -2.563 7.782 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.665 -2.534 5.288 0.00 0.00 C+0 HETATM 6 O UNK 0 0.488 -2.921 5.433 0.00 0.00 O+0 HETATM 7 O UNK 0 -1.161 -2.252 4.059 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.332 -1.412 3.945 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.705 -1.353 2.440 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.083 -0.717 2.205 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.661 -0.631 1.589 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.544 0.768 1.948 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.377 -0.022 2.101 0.00 0.00 C+0 HETATM 14 C UNK 0 0.606 0.081 0.980 0.00 0.00 C+0 HETATM 15 C UNK 0 0.109 -0.972 -0.037 0.00 0.00 C+0 HETATM 16 C UNK 0 0.662 -0.838 -1.478 0.00 0.00 C+0 HETATM 17 C UNK 0 2.187 -0.671 -1.442 0.00 0.00 C+0 HETATM 18 C UNK 0 2.789 -0.579 -2.793 0.00 0.00 C+0 HETATM 19 O UNK 0 2.224 -1.441 -3.773 0.00 0.00 O+0 HETATM 20 C UNK 0 2.009 -0.011 -3.958 0.00 0.00 C+0 HETATM 21 C UNK 0 2.787 0.509 -5.150 0.00 0.00 C+0 HETATM 22 O UNK 0 2.688 -0.412 -6.230 0.00 0.00 O+0 HETATM 23 C UNK 0 2.350 1.829 -5.674 0.00 0.00 C+0 HETATM 24 C UNK 0 1.260 2.477 -5.256 0.00 0.00 C+0 HETATM 25 C UNK 0 0.352 1.887 -4.244 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.556 2.608 -3.828 0.00 0.00 O+0 HETATM 27 C UNK 0 0.533 0.406 -3.812 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.315 -0.436 -4.795 0.00 0.00 C+0 HETATM 29 C UNK 0 0.005 0.294 -2.309 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.535 0.151 -2.229 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.052 0.174 -0.795 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.452 -0.940 0.089 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.012 -2.312 -0.329 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.434 -1.992 4.829 0.00 0.00 C+0 HETATM 35 H UNK 0 -3.627 -2.515 8.271 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.365 -1.152 7.415 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.810 -2.823 7.013 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.029 -1.951 7.839 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.567 -2.246 8.616 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.659 -3.609 7.943 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.064 -0.408 4.302 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.757 -2.393 2.102 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.300 -0.621 1.137 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.138 0.284 2.645 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.883 -1.327 2.636 0.00 0.00 H+0 HETATM 46 H UNK 0 0.031 -0.218 3.077 0.00 0.00 H+0 HETATM 47 H UNK 0 0.608 1.093 0.561 0.00 0.00 H+0 HETATM 48 H UNK 0 1.617 -0.153 1.328 0.00 0.00 H+0 HETATM 49 H UNK 0 0.457 -1.943 0.351 0.00 0.00 H+0 HETATM 50 H UNK 0 0.434 -1.784 -1.988 0.00 0.00 H+0 HETATM 51 H UNK 0 2.639 -1.515 -0.908 0.00 0.00 H+0 HETATM 52 H UNK 0 2.463 0.239 -0.898 0.00 0.00 H+0 HETATM 53 H UNK 0 3.866 -0.477 -2.763 0.00 0.00 H+0 HETATM 54 H UNK 0 3.848 0.586 -4.888 0.00 0.00 H+0 HETATM 55 H UNK 0 2.716 -1.299 -5.824 0.00 0.00 H+0 HETATM 56 H UNK 0 2.974 2.279 -6.441 0.00 0.00 H+0 HETATM 57 H UNK 0 0.980 3.448 -5.646 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.352 -1.487 -4.490 0.00 0.00 H+0 HETATM 59 H UNK 0 0.095 -0.408 -5.810 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.342 -0.062 -4.878 0.00 0.00 H+0 HETATM 61 H UNK 0 0.269 1.236 -1.806 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.860 -0.780 -2.707 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.026 0.963 -2.774 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.833 1.168 -0.387 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.146 0.095 -0.805 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.104 -2.335 -0.255 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.750 -2.568 -1.360 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.618 -3.113 0.306 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.785 -2.957 4.443 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.285 -1.302 4.853 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 3 34 1 CONECT 3 5 2 4 CONECT 4 3 38 39 40 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 7 34 41 CONECT 9 11 8 10 42 CONECT 10 9 43 44 45 CONECT 11 9 32 13 12 CONECT 12 13 11 CONECT 13 14 11 12 46 CONECT 14 15 13 47 48 CONECT 15 14 32 16 49 CONECT 16 17 29 50 15 CONECT 17 18 16 51 52 CONECT 18 20 17 19 53 CONECT 19 20 18 CONECT 20 21 27 18 19 CONECT 21 23 20 22 54 CONECT 22 21 55 CONECT 23 21 24 56 CONECT 24 23 25 57 CONECT 25 27 26 24 CONECT 26 25 CONECT 27 25 20 29 28 CONECT 28 27 58 59 60 CONECT 29 27 16 30 61 CONECT 30 31 29 62 63 CONECT 31 30 32 64 65 CONECT 32 11 15 31 33 CONECT 33 32 66 67 68 CONECT 34 8 2 69 70 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 4 CONECT 39 4 CONECT 40 4 CONECT 41 8 CONECT 42 9 CONECT 43 10 CONECT 44 10 CONECT 45 10 CONECT 46 13 CONECT 47 14 CONECT 48 14 CONECT 49 15 CONECT 50 16 CONECT 51 17 CONECT 52 17 CONECT 53 18 CONECT 54 21 CONECT 55 22 CONECT 56 23 CONECT 57 24 CONECT 58 28 CONECT 59 28 CONECT 60 28 CONECT 61 29 CONECT 62 30 CONECT 63 30 CONECT 64 31 CONECT 65 31 CONECT 66 33 CONECT 67 33 CONECT 68 33 CONECT 69 34 CONECT 70 34 MASTER 0 0 0 0 0 0 0 0 70 0 152 0 END SMILES for NP0032903 (tubocapsanolide A)[H]O[C@@]1([H])C([H])=C([H])C(=O)[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]5([H])O[C@@]45[C@]([H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]3([H])O[C@@]123 INCHI for NP0032903 (tubocapsanolide A)InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18-,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1 3D Structure for NP0032903 (tubocapsanolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H36O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 468.5900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 468.25119 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,6S,7R,9R,11S,12R,14R,16S,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}.0^{14,16}]nonadec-4-en-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,6S,7R,9R,11S,12R,14R,16S,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}.0^{14,16}]nonadec-4-en-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])C([H])=C([H])C(=O)[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]5([H])O[C@@]45[C@]([H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]3([H])O[C@@]123 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18-,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RQGXOMVMGPVOQK-JMUVZPMZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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