Showing NP-Card for biexcisusin d, (rel)- (NP0266857)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-08 11:26:49 UTC | |||||||||||||||
| Updated at | 2022-09-08 11:26:49 UTC | |||||||||||||||
| NP-MRD ID | NP0266857 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | biexcisusin d, (rel)- | |||||||||||||||
| Description | CHEBI:68978 Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. biexcisusin d, (rel)- is found in Isodon excisus. Based on a literature review very few articles have been published on CHEBI:68978. | |||||||||||||||
| Structure |  MOL for NP0266857 (biexcisusin d, (rel)-)
Mrv1652309082213262D
64 71 0 0 1 0 999 V2000
7.8044 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2243 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3753 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6190 0.9971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9137 0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1273 0.8796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4492 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6920 2.2297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7291 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4379 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4134 4.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1672 3.1269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8657 3.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3121 4.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3720 4.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5951 3.1804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2937 3.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0231 3.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7216 3.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0540 2.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6260 2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9275 1.9170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9584 1.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1981 2.3025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2296 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4912 1.8568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7930 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 2.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 1.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4314 0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 -0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 -0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 -0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 0.3121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4448 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.9647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1269 0.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7427 0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 -0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 1.6908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2548 1.8719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3236 2.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 3.2839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8470 4.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 2.9978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2902 3.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 4.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9394 4.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 3.2923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1081 3.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 3.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 2.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 4.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 1.9341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7800 1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 2.1905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5967 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 3.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 2.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 11 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
13 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
5 27 1 0 0 0 0
27 9 1 6 0 0 0
9 28 1 0 0 0 0
28 29 2 0 0 0 0
30 28 1 1 0 0 0
7 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
42 37 1 1 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
47 45 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
51 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
42 59 1 0 0 0 0
47 59 1 0 0 0 0
59 60 1 1 0 0 0
43 61 1 1 0 0 0
35 61 1 1 0 0 0
43 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
30 64 1 0 0 0 0
M END
3D MOL for NP0266857 (biexcisusin d, (rel)-)
RDKit 2D
130137 0 0 0 0 0 0 0 0999 V2000
6.3520 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 -0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 -0.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 -5.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -5.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -6.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 -5.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -5.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5538 -5.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8143 -7.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2238 -7.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 -8.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8838 -1.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8096 1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1799 0.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9142 2.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9123 5.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 6.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9690 7.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 9.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3393 7.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 5.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 4.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0808 4.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 4.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 6.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6045 8.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6091 7.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4746 9.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 9.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 10.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 11.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 12.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 12.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9396 9.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 8.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8107 8.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7584 6.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 6.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0326 3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 3.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 4.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 2.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5010 -2.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 -0.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8637 -2.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 1.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3038 1.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 2.8825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 2.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 0.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 -0.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 -3.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7039 -1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8523 -4.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 -8.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4027 -6.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -7.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -6.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 -7.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 -4.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 -6.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6334 -8.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7108 -9.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7369 -6.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -2.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0434 -4.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6361 -2.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3021 -0.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 0.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 -1.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 0.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 -0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5335 -1.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 -1.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 -0.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3958 2.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7833 4.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7678 3.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3542 5.7721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6554 10.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3040 9.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 9.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 6.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5187 2.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 4.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 6.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 5.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 6.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 6.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 8.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0472 5.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 10.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 10.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 8.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8061 10.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 12.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 13.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 10.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 10.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 10.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 7.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 10.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 6.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1988 7.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0274 5.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 4.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5045 5.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 1
25 27 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
9 28 1 6
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 2 0
37 42 1 0
42 59 1 0
59 60 1 1
59 57 1 0
57 58 1 0
57 56 1 0
56 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 2 0
51 48 1 0
48 49 1 0
48 50 1 0
48 47 1 0
47 45 1 0
45 46 1 0
45 44 1 0
44 43 1 0
43 61 1 0
43 62 1 6
62 63 2 0
62 64 1 0
27 5 1 0
30 64 1 1
30 7 1 0
61 35 1 0
27 9 1 0
43 42 1 0
25 13 1 0
47 59 1 0
1 65 1 0
1 66 1 0
1 67 1 0
5 68 1 1
6 69 1 0
6 70 1 0
7 71 1 6
8 72 1 0
8 73 1 0
10 74 1 0
10 75 1 0
13 76 1 6
15 77 1 0
15 78 1 0
15 79 1 0
16 80 1 0
16 81 1 0
16 82 1 0
17 83 1 1
22 87 1 0
22 88 1 0
23 89 1 6
24 90 1 0
26 91 1 0
26 92 1 0
26 93 1 0
27 94 1 6
20 84 1 0
20 85 1 0
20 86 1 0
31 95 1 0
31 96 1 0
32 97 1 0
32 98 1 0
35 99 1 6
36100 1 0
36101 1 0
37102 1 1
40103 1 0
40104 1 0
40105 1 0
42106 1 6
60126 1 0
60127 1 0
60128 1 0
57124 1 6
58125 1 0
56122 1 0
56123 1 0
51118 1 1
54119 1 0
54120 1 0
54121 1 0
49112 1 0
49113 1 0
49114 1 0
50115 1 0
50116 1 0
50117 1 0
47111 1 6
45109 1 6
46110 1 0
44107 1 0
44108 1 0
61129 1 0
61130 1 0
M END
3D SDF for NP0266857 (biexcisusin d, (rel)-)
Mrv1652309082213262D
64 71 0 0 1 0 999 V2000
7.8044 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2243 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3753 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6190 0.9971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9137 0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1273 0.8796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4492 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6920 2.2297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7291 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4379 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4134 4.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1672 3.1269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8657 3.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3121 4.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3720 4.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5951 3.1804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2937 3.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0231 3.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7216 3.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0540 2.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6260 2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9275 1.9170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9584 1.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1981 2.3025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2296 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4912 1.8568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7930 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 2.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 1.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4314 0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 -0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 -0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 -0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 0.3121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4448 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.9647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1269 0.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7427 0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 -0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 1.6908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2548 1.8719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3236 2.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 3.2839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8470 4.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 2.9978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2902 3.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 4.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9394 4.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 3.2923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1081 3.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 3.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 2.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 4.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 1.9341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7800 1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 2.1905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5967 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 3.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 2.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 11 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
13 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
5 27 1 0 0 0 0
27 9 1 6 0 0 0
9 28 1 0 0 0 0
28 29 2 0 0 0 0
30 28 1 1 0 0 0
7 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
42 37 1 1 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
47 45 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
51 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
42 59 1 0 0 0 0
47 59 1 0 0 0 0
59 60 1 1 0 0 0
43 61 1 1 0 0 0
35 61 1 1 0 0 0
43 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
30 64 1 0 0 0 0
M END
> <DATABASE_ID>
NP0266857
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)O[C@H]1C[C@H]2C[C@@]3(CC(=O)[C@@H]4C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@H]13)OC(C)=O)C(=O)[C@]21CCC(=O)[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)C[C@]3(C2)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C48H66O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,29-39,55-57H,11-20H2,1-10H3/t25-,26-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1
> <INCHI_KEY>
NAPTWLIZMNEUSP-KCHFDYNQSA-N
> <FORMULA>
C48H66O16
> <MOLECULAR_WEIGHT>
899.04
> <EXACT_MASS>
898.435086045
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
45.795980591305124
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,1'S,3'S,4R,4'R,6S,6'S,8S,8'S,9S,9'R,10S,10'S,11S,11'S,13R,13'R,14S)-6,6',11-tris(acetyloxy)-3',8,8'-trihydroxy-5,5,5',5',9,9'-hexamethyl-3,14',15,19'-tetraoxo-18'-oxaspiro[tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14,17'-tetracyclo[11.6.1.0^{1,10}.0^{4,9}]icosane]-11'-yl acetate
> <JCHEM_LOGP>
1.6274600963333352
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.67676471397678
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.185270018323461
> <JCHEM_PKA_STRONGEST_BASIC>
-2.856780733844957
> <JCHEM_POLAR_SURFACE_AREA>
243.39999999999995
> <JCHEM_REFRACTIVITY>
220.90420000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,3'S,4R,4'R,6S,6'S,8S,8'S,9S,9'R,10S,10'S,11S,11'S,13R,13'R,14S)-6,6',11-tris(acetyloxy)-3',8,8'-trihydroxy-5,5,5',5',9,9'-hexamethyl-3,14',15,19'-tetraoxo-18'-oxaspiro[tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14,17'-tetracyclo[11.6.1.0^{1,10}.0^{4,9}]icosane]-11'-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0266857 (biexcisusin d, (rel)-)HEADER PROTEIN 08-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-SEP-22 0 HETATM 1 C UNK 0 14.568 -1.199 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 15.807 -0.284 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 17.219 -0.900 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 15.634 1.246 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 14.222 1.861 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.906 0.958 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 11.438 1.642 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.038 2.888 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.492 4.162 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.561 5.753 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.884 6.574 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 13.838 8.113 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 15.245 5.837 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 16.549 6.656 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 15.516 7.798 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 17.494 7.872 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.911 5.937 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 19.215 6.756 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 20.576 6.037 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 21.880 6.856 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 20.634 4.498 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 17.969 4.398 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.665 3.578 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 16.722 2.039 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 15.303 4.298 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.362 2.759 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.984 3.466 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.814 4.192 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 9.965 5.478 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 10.200 2.681 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.139 1.087 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.081 -0.027 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.539 -0.233 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 7.235 -1.742 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 6.148 0.583 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.564 0.516 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.642 1.801 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 2.104 1.740 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 1.386 0.378 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.208 -0.925 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.152 0.317 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 4.462 3.156 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.076 3.494 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.204 5.092 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.027 6.130 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 5.314 7.643 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 3.555 5.596 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.408 6.624 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.683 7.983 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.620 7.575 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.945 6.146 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.202 7.174 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.665 6.696 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.983 5.189 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.812 7.724 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 0.627 4.639 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 1.774 3.610 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 1.456 2.103 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 3.237 4.089 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.981 2.571 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.281 2.078 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 7.636 4.124 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 7.456 5.653 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 9.215 3.886 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 27 CONECT 6 5 7 CONECT 7 6 8 30 CONECT 8 7 9 CONECT 9 8 10 27 28 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 25 CONECT 14 13 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 18 22 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 17 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 13 26 27 CONECT 26 25 CONECT 27 25 5 9 CONECT 28 9 29 30 CONECT 29 28 CONECT 30 28 7 31 64 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 61 CONECT 36 35 37 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 37 43 59 CONECT 43 42 44 61 62 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 59 CONECT 48 47 49 50 51 CONECT 49 48 CONECT 50 48 CONECT 51 48 52 56 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 51 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 42 47 60 CONECT 60 59 CONECT 61 43 35 CONECT 62 43 63 64 CONECT 63 62 CONECT 64 62 30 MASTER 0 0 0 0 0 0 0 0 64 0 142 0 END SMILES for NP0266857 (biexcisusin d, (rel)-)CC(=O)O[C@H]1C[C@H]2C[C@@]3(CC(=O)[C@@H]4C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@H]13)OC(C)=O)C(=O)[C@]21CCC(=O)[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)C[C@]3(C2)C(=O)O1 INCHI for NP0266857 (biexcisusin d, (rel)-)InChI=1S/C48H66O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,29-39,55-57H,11-20H2,1-10H3/t25-,26-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1 3D Structure for NP0266857 (biexcisusin d, (rel)-) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C48H66O16 | |||||||||||||||
| Average Mass | 899.0400 Da | |||||||||||||||
| Monoisotopic Mass | 898.43509 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC(=O)O[C@H]1C[C@H]2C[C@@]3(CC(=O)[C@@H]4C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@H]13)OC(C)=O)C(=O)[C@]21CCC(=O)[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)C[C@]3(C2)C(=O)O1 | |||||||||||||||
| InChI Identifier | InChI=1S/C48H66O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,29-39,55-57H,11-20H2,1-10H3/t25-,26-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1 | |||||||||||||||
| InChI Key | NAPTWLIZMNEUSP-KCHFDYNQSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
| |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||
| Class | Prenol lipids | |||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||
| Alternative Parents | ||||||||||||||||
| Substituents |
| |||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||
| External Descriptors |
| |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | 28492757 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 57403476 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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