Showing NP-Card for tubocapsanolide F (NP0032907)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:35:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032907 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tubocapsanolide F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | tubocapsanolide F is found in Tubocapsicum anomalum and Withania somnifera. tubocapsanolide F was first documented in 2007 (Hsieh, P. -W., et al.). Based on a literature review very few articles have been published on tubocapsanolide F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0032907 (tubocapsanolide F)
Mrv1652306202101353D
72 77 0 0 0 0 999 V2000
1.5503 3.8489 6.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 3.7076 4.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 4.5897 4.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 5.9008 5.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 4.2728 3.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 4.9322 3.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 3.2021 2.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 2.6659 2.6790 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3182 1.4000 1.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3138 0.3288 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 0.8501 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3533 0.4116 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 1.9736 1.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1667 1.3064 0.1911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8947 -0.1872 0.3136 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4737 -1.1128 -0.7718 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9953 -0.9388 -0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6270 -1.8792 -1.8056 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8993 -2.0765 -3.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 -3.2244 -2.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8922 -4.2960 -2.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6006 -4.4350 -4.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 -5.6498 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -5.9805 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8356 -5.0041 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -5.3487 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6631 -3.6529 -1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6484 -3.9097 -2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 -2.5949 -0.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4065 -2.7356 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9400 -1.7308 0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6449 -0.2730 0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4097 0.0731 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 2.4472 4.1560 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6036 2.9229 6.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 4.0427 5.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 4.6493 6.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 6.2330 5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 6.6940 4.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 5.8297 5.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 3.4338 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 1.7343 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -0.4172 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 0.7642 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -0.1894 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 -0.3799 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 2.7215 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 2.4933 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 1.6470 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 1.5673 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -0.5040 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 -0.8491 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 0.0840 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 -1.0928 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 -1.7501 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 -3.9901 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 -3.5315 -4.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 -6.4006 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 -6.9735 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 -2.9755 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -4.5681 -3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 -4.4064 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 -2.8156 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -2.6191 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -3.7403 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 -1.8962 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 -1.9733 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 1.1164 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -0.5358 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 -0.0915 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 1.6401 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 2.1886 4.2712 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 52 1 6 0 0 0
13 11 1 0 0 0 0
8 41 1 6 0 0 0
24 25 1 0 0 0 0
9 10 1 0 0 0 0
29 30 1 0 0 0 0
16 15 1 0 0 0 0
29 63 1 1 0 0 0
32 31 1 0 0 0 0
32 33 1 6 0 0 0
11 12 1 1 0 0 0
15 51 1 1 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
24 59 1 0 0 0 0
23 58 1 0 0 0 0
21 56 1 6 0 0 0
18 55 1 6 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
9 42 1 6 0 0 0
34 71 1 0 0 0 0
34 72 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 57 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 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
12 46 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
M END
3D MOL for NP0032907 (tubocapsanolide F)
RDKit 3D
72 77 0 0 0 0 0 0 0 0999 V2000
1.5503 3.8489 6.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 3.7076 4.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 4.5897 4.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 5.9008 5.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 4.2728 3.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 4.9322 3.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 3.2021 2.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 2.6659 2.6790 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3182 1.4000 1.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3138 0.3288 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 0.8501 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3533 0.4116 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 1.9736 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 1.3064 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 -0.1872 0.3136 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4737 -1.1128 -0.7718 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9953 -0.9388 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 -1.8792 -1.8056 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8993 -2.0765 -3.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 -3.2244 -2.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8922 -4.2960 -2.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6006 -4.4350 -4.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 -5.6498 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -5.9805 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8356 -5.0041 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -5.3487 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6631 -3.6529 -1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6484 -3.9097 -2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 -2.5949 -0.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4065 -2.7356 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 -1.7308 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6449 -0.2730 0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4097 0.0731 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 2.4472 4.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 2.9229 6.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 4.0427 5.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 4.6493 6.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 6.2330 5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 6.6940 4.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 5.8297 5.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 3.4338 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 1.7343 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -0.4172 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 0.7642 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -0.1894 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 -0.3799 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 2.7215 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 2.4933 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 1.6470 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 1.5673 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -0.5040 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 -0.8491 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 0.0840 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 -1.0928 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 -1.7501 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 -3.9901 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 -3.5315 -4.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 -6.4006 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 -6.9735 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 -2.9755 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -4.5681 -3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 -4.4064 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 -2.8156 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -2.6191 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -3.7403 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 -1.8962 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 -1.9733 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 1.1164 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -0.5358 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 -0.0915 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 1.6401 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 2.1886 4.2712 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 52 1 6
13 11 1 0
8 41 1 6
24 25 1 0
9 10 1 0
29 30 1 0
16 15 1 0
29 63 1 1
32 31 1 0
32 33 1 6
11 12 1 1
15 51 1 1
14 49 1 0
14 50 1 0
13 47 1 0
13 48 1 0
24 59 1 0
23 58 1 0
21 56 1 6
18 55 1 6
17 53 1 0
17 54 1 0
31 66 1 0
31 67 1 0
30 64 1 0
30 65 1 0
9 42 1 6
34 71 1 0
34 72 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 57 1 0
28 60 1 0
28 61 1 0
28 62 1 0
10 43 1 0
10 44 1 0
10 45 1 0
12 46 1 0
33 68 1 0
33 69 1 0
33 70 1 0
M END
3D SDF for NP0032907 (tubocapsanolide F)
Mrv1652306202101353D
72 77 0 0 0 0 999 V2000
1.5503 3.8489 6.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 3.7076 4.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 4.5897 4.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 5.9008 5.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 4.2728 3.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 4.9322 3.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 3.2021 2.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 2.6659 2.6790 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3182 1.4000 1.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3138 0.3288 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 0.8501 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3533 0.4116 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 1.9736 1.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1667 1.3064 0.1911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8947 -0.1872 0.3136 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4737 -1.1128 -0.7718 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9953 -0.9388 -0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6270 -1.8792 -1.8056 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8993 -2.0765 -3.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 -3.2244 -2.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8922 -4.2960 -2.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6006 -4.4350 -4.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 -5.6498 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -5.9805 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8356 -5.0041 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -5.3487 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6631 -3.6529 -1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6484 -3.9097 -2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 -2.5949 -0.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4065 -2.7356 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9400 -1.7308 0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6449 -0.2730 0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4097 0.0731 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 2.4472 4.1560 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6036 2.9229 6.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 4.0427 5.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 4.6493 6.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 6.2330 5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 6.6940 4.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 5.8297 5.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 3.4338 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 1.7343 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -0.4172 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 0.7642 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -0.1894 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 -0.3799 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 2.7215 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 2.4933 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 1.6470 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 1.5673 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -0.5040 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 -0.8491 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 0.0840 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 -1.0928 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 -1.7501 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 -3.9901 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 -3.5315 -4.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 -6.4006 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 -6.9735 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 -2.9755 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -4.5681 -3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 -4.4064 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 -2.8156 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -2.6191 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -3.7403 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 -1.8962 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 -1.9733 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 1.1164 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -0.5358 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 -0.0915 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 1.6401 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 2.1886 4.2712 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 52 1 6 0 0 0
13 11 1 0 0 0 0
8 41 1 6 0 0 0
24 25 1 0 0 0 0
9 10 1 0 0 0 0
29 30 1 0 0 0 0
16 15 1 0 0 0 0
29 63 1 1 0 0 0
32 31 1 0 0 0 0
32 33 1 6 0 0 0
11 12 1 1 0 0 0
15 51 1 1 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
24 59 1 0 0 0 0
23 58 1 0 0 0 0
21 56 1 6 0 0 0
18 55 1 6 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
9 42 1 6 0 0 0
34 71 1 0 0 0 0
34 72 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 57 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 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
12 46 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032907
> <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([H])([H])[C@]4(O[H])[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/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1
> <INCHI_KEY>
FBVUDUMNPFUQRB-PCLPIYRRSA-N
> <FORMULA>
C28H38O6
> <MOLECULAR_WEIGHT>
470.606
> <EXACT_MASS>
470.266838944
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
52.51314071978474
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
> <ALOGPS_LOGP>
2.62
> <JCHEM_LOGP>
3.7450022329999983
> <ALOGPS_LOGS>
-4.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.194458744828896
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.358986274848657
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1882863136059036
> <JCHEM_POLAR_SURFACE_AREA>
96.36000000000001
> <JCHEM_REFRACTIVITY>
126.84929999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.24e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032907 (tubocapsanolide F)
RDKit 3D
72 77 0 0 0 0 0 0 0 0999 V2000
1.5503 3.8489 6.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 3.7076 4.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 4.5897 4.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 5.9008 5.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 4.2728 3.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 4.9322 3.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 3.2021 2.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 2.6659 2.6790 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3182 1.4000 1.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3138 0.3288 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 0.8501 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3533 0.4116 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 1.9736 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 1.3064 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 -0.1872 0.3136 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4737 -1.1128 -0.7718 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9953 -0.9388 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 -1.8792 -1.8056 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8993 -2.0765 -3.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 -3.2244 -2.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8922 -4.2960 -2.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6006 -4.4350 -4.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 -5.6498 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -5.9805 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8356 -5.0041 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -5.3487 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6631 -3.6529 -1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6484 -3.9097 -2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 -2.5949 -0.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4065 -2.7356 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 -1.7308 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6449 -0.2730 0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4097 0.0731 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 2.4472 4.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 2.9229 6.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 4.0427 5.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 4.6493 6.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 6.2330 5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 6.6940 4.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 5.8297 5.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 3.4338 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 1.7343 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -0.4172 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 0.7642 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -0.1894 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 -0.3799 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 2.7215 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 2.4933 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 1.6470 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 1.5673 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -0.5040 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 -0.8491 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 0.0840 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 -1.0928 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 -1.7501 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 -3.9901 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 -3.5315 -4.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 -6.4006 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 -6.9735 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 -2.9755 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -4.5681 -3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 -4.4064 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 -2.8156 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -2.6191 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -3.7403 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 -1.8962 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 -1.9733 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 1.1164 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -0.5358 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 -0.0915 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 1.6401 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 2.1886 4.2712 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 52 1 6
13 11 1 0
8 41 1 6
24 25 1 0
9 10 1 0
29 30 1 0
16 15 1 0
29 63 1 1
32 31 1 0
32 33 1 6
11 12 1 1
15 51 1 1
14 49 1 0
14 50 1 0
13 47 1 0
13 48 1 0
24 59 1 0
23 58 1 0
21 56 1 6
18 55 1 6
17 53 1 0
17 54 1 0
31 66 1 0
31 67 1 0
30 64 1 0
30 65 1 0
9 42 1 6
34 71 1 0
34 72 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 57 1 0
28 60 1 0
28 61 1 0
28 62 1 0
10 43 1 0
10 44 1 0
10 45 1 0
12 46 1 0
33 68 1 0
33 69 1 0
33 70 1 0
M END
PDB for NP0032907 (tubocapsanolide F)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 1.550 3.849 6.199 0.00 0.00 C+0 HETATM 2 C UNK 0 2.356 3.708 4.937 0.00 0.00 C+0 HETATM 3 C UNK 0 3.276 4.590 4.494 0.00 0.00 C+0 HETATM 4 C UNK 0 3.623 5.901 5.139 0.00 0.00 C+0 HETATM 5 C UNK 0 4.102 4.273 3.291 0.00 0.00 C+0 HETATM 6 O UNK 0 5.094 4.932 3.003 0.00 0.00 O+0 HETATM 7 O UNK 0 3.730 3.202 2.549 0.00 0.00 O+0 HETATM 8 C UNK 0 2.392 2.666 2.679 0.00 0.00 C+0 HETATM 9 C UNK 0 2.318 1.400 1.766 0.00 0.00 C+0 HETATM 10 C UNK 0 3.314 0.329 2.243 0.00 0.00 C+0 HETATM 11 C UNK 0 0.872 0.850 1.557 0.00 0.00 C+0 HETATM 12 O UNK 0 0.353 0.412 2.820 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.093 1.974 1.066 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.167 1.306 0.191 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.895 -0.187 0.314 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.474 -1.113 -0.772 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.995 -0.939 -0.848 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.627 -1.879 -1.806 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.899 -2.076 -3.013 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.008 -3.224 -2.123 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.892 -4.296 -2.728 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.601 -4.435 -4.114 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.764 -5.650 -2.131 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.849 -5.981 -1.218 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.836 -5.004 -0.753 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.133 -5.349 0.198 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.663 -3.653 -1.502 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.648 -3.910 -2.639 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.118 -2.595 -0.443 0.00 0.00 C+0 HETATM 30 C UNK 0 0.407 -2.736 -0.155 0.00 0.00 C+0 HETATM 31 C UNK 0 0.940 -1.731 0.880 0.00 0.00 C+0 HETATM 32 C UNK 0 0.645 -0.273 0.474 0.00 0.00 C+0 HETATM 33 C UNK 0 1.410 0.073 -0.831 0.00 0.00 C+0 HETATM 34 C UNK 0 2.073 2.447 4.156 0.00 0.00 C+0 HETATM 35 H UNK 0 1.604 2.923 6.782 0.00 0.00 H+0 HETATM 36 H UNK 0 0.501 4.043 5.956 0.00 0.00 H+0 HETATM 37 H UNK 0 1.902 4.649 6.853 0.00 0.00 H+0 HETATM 38 H UNK 0 2.877 6.233 5.864 0.00 0.00 H+0 HETATM 39 H UNK 0 3.688 6.694 4.386 0.00 0.00 H+0 HETATM 40 H UNK 0 4.589 5.830 5.651 0.00 0.00 H+0 HETATM 41 H UNK 0 1.724 3.434 2.270 0.00 0.00 H+0 HETATM 42 H UNK 0 2.695 1.734 0.790 0.00 0.00 H+0 HETATM 43 H UNK 0 3.487 -0.417 1.464 0.00 0.00 H+0 HETATM 44 H UNK 0 4.293 0.764 2.467 0.00 0.00 H+0 HETATM 45 H UNK 0 2.970 -0.189 3.142 0.00 0.00 H+0 HETATM 46 H UNK 0 0.842 -0.380 3.101 0.00 0.00 H+0 HETATM 47 H UNK 0 0.429 2.721 0.458 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.566 2.493 1.908 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.076 1.647 -0.847 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.173 1.567 0.536 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.360 -0.504 1.262 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.046 -0.849 -1.746 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.243 0.084 -1.155 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.446 -1.093 0.140 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.700 -1.750 -1.871 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.942 -3.990 -2.650 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.427 -3.531 -4.440 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.473 -6.401 -2.470 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.796 -6.973 -0.786 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.358 -2.975 -3.131 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.062 -4.568 -3.410 0.00 0.00 H+0 HETATM 62 H UNK 0 0.258 -4.406 -2.275 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.627 -2.816 0.509 0.00 0.00 H+0 HETATM 64 H UNK 0 0.982 -2.619 -1.079 0.00 0.00 H+0 HETATM 65 H UNK 0 0.635 -3.740 0.213 0.00 0.00 H+0 HETATM 66 H UNK 0 2.014 -1.896 0.999 0.00 0.00 H+0 HETATM 67 H UNK 0 0.479 -1.973 1.844 0.00 0.00 H+0 HETATM 68 H UNK 0 1.274 1.116 -1.133 0.00 0.00 H+0 HETATM 69 H UNK 0 1.100 -0.536 -1.684 0.00 0.00 H+0 HETATM 70 H UNK 0 2.485 -0.092 -0.705 0.00 0.00 H+0 HETATM 71 H UNK 0 2.674 1.640 4.589 0.00 0.00 H+0 HETATM 72 H UNK 0 1.017 2.189 4.271 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 11 46 CONECT 13 14 11 47 48 CONECT 14 15 13 49 50 CONECT 15 14 32 16 51 CONECT 16 17 29 52 15 CONECT 17 18 16 53 54 CONECT 18 20 17 19 55 CONECT 19 20 18 CONECT 20 21 27 18 19 CONECT 21 23 20 22 56 CONECT 22 21 57 CONECT 23 21 24 58 CONECT 24 23 25 59 CONECT 25 27 26 24 CONECT 26 25 CONECT 27 25 20 29 28 CONECT 28 27 60 61 62 CONECT 29 27 16 30 63 CONECT 30 31 29 64 65 CONECT 31 30 32 66 67 CONECT 32 11 15 31 33 CONECT 33 32 68 69 70 CONECT 34 8 2 71 72 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 12 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 16 CONECT 53 17 CONECT 54 17 CONECT 55 18 CONECT 56 21 CONECT 57 22 CONECT 58 23 CONECT 59 24 CONECT 60 28 CONECT 61 28 CONECT 62 28 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 31 CONECT 67 31 CONECT 68 33 CONECT 69 33 CONECT 70 33 CONECT 71 34 CONECT 72 34 MASTER 0 0 0 0 0 0 0 0 72 0 154 0 END SMILES for NP0032907 (tubocapsanolide F)[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([H])([H])[C@]4(O[H])[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 NP0032907 (tubocapsanolide F)InChI=1S/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1 3D Structure for NP0032907 (tubocapsanolide F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H38O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 470.6060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 470.26684 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-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([H])([H])[C@]4(O[H])[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/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FBVUDUMNPFUQRB-PCLPIYRRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00040575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10421283 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 66328 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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