Showing NP-Card for biexcisusin c, (rel)- (NP0304946)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-10 20:23:31 UTC | |||||||||||||||
| Updated at | 2022-09-10 20:23:31 UTC | |||||||||||||||
| NP-MRD ID | NP0304946 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | biexcisusin c, (rel)- | |||||||||||||||
| Description | CHEBI:68977 Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. biexcisusin c, (rel)- is found in Isodon excisus. Based on a literature review very few articles have been published on CHEBI:68977. | |||||||||||||||
| Structure |  MOL for NP0304946 (biexcisusin c, (rel)-)
Mrv1652309102222232D
64 71 0 0 1 0 999 V2000
6.8725 3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3258 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1494 3.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 4.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1319 4.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6256 4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 4.0725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7214 4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 5.6320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7936 6.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4352 7.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2978 7.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 6.7297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8432 7.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 7.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2463 7.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6221 6.9963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2470 7.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0259 7.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6509 7.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1799 6.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7760 6.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1511 5.6472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3050 4.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3722 5.9192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4933 5.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 5.4333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0170 5.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 6.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 5.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 5.2390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6443 4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 2.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 4.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 4.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 5.4854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6580 4.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 4.9388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6578 4.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 5.7028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3093 5.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 5.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 4.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6421 6.5470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4622 6.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 7.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 7.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3076 8.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 7.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3346 7.1234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1528 7.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 6.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4777 7.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 6.2968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3434 7.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0137 7.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 8.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 9.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 8.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 6.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 6.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8197 5.8379 0.0000 C 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 6 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 1 6 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
27 25 1 6 0 0 0
5 27 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
28 29 2 0 0 0 0
28 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 1 0 0 0 0
7 34 1 0 0 0 0
34 35 2 0 0 0 0
31 36 1 6 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 6 0 0 0
42 40 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
46 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
42 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
56 38 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
31 63 1 0 0 0 0
63 64 1 1 0 0 0
38 64 1 6 0 0 0
M END
3D MOL for NP0304946 (biexcisusin c, (rel)-)
RDKit 2D
132139 0 0 0 0 0 0 0 0999 V2000
-5.8122 9.2239 0.0000 C 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
-7.3393 7.1220 0.0000 O 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
-4.9123 5.3587 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
-4.9142 2.6434 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
-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
-3.4159 5.4633 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
-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
-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
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
0.6548 -5.2888 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
2.6443 0.0855 0.0000 C 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
5.2029 -0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3520 -1.3298 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
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
-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
-6.3542 5.7721 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
-6.3958 2.8780 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
-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
-4.4000 6.5954 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
-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
-1.0152 -4.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 -6.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 -5.1106 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
-0.1017 -6.3047 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
5.9173 -2.7145 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
3.7934 1.0497 0.0000 H 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
5.5350 -2.5878 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
60 59 1 0
59 61 2 0
59 58 1 0
58 57 1 0
57 62 1 0
62 63 1 0
63 64 1 0
64 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
43 46 1 0
46 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 1
54 56 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 2 0
38 36 1 6
36 37 2 0
36 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 7 1 0
7 6 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 1 1 0
2 3 2 0
5 27 1 0
27 25 1 0
25 26 1 1
25 23 1 0
23 24 1 0
23 22 1 0
22 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
17 14 1 0
14 15 1 0
14 16 1 0
14 13 1 0
13 11 1 0
11 12 1 0
11 10 1 0
10 9 1 0
9 8 1 0
9 28 1 6
28 29 2 0
28 30 1 0
56 57 1 0
31 30 1 1
31 63 1 0
8 7 1 0
56 38 1 0
9 27 1 0
54 42 1 0
13 25 1 0
60125 1 0
60126 1 0
60127 1 0
57124 1 1
62128 1 0
62129 1 0
63130 1 6
64131 1 0
64132 1 0
39101 1 0
39102 1 0
40103 1 6
41104 1 0
42105 1 6
44106 1 0
44107 1 0
44108 1 0
45109 1 0
45110 1 0
45111 1 0
46112 1 1
51116 1 0
51117 1 0
52118 1 6
53119 1 0
55120 1 0
55121 1 0
55122 1 0
56123 1 6
49113 1 0
49114 1 0
49115 1 0
32 97 1 0
32 98 1 0
33 99 1 0
33100 1 0
7 71 1 6
6 69 1 0
6 70 1 0
5 68 1 1
1 65 1 0
1 66 1 0
1 67 1 0
27 96 1 6
26 93 1 0
26 94 1 0
26 95 1 0
23 91 1 6
24 92 1 0
22 89 1 0
22 90 1 0
17 85 1 1
20 86 1 0
20 87 1 0
20 88 1 0
15 79 1 0
15 80 1 0
15 81 1 0
16 82 1 0
16 83 1 0
16 84 1 0
13 78 1 6
11 76 1 6
12 77 1 0
10 74 1 0
10 75 1 0
8 72 1 0
8 73 1 0
M END
3D SDF for NP0304946 (biexcisusin c, (rel)-)
Mrv1652309102222232D
64 71 0 0 1 0 999 V2000
6.8725 3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3258 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1494 3.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 4.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1319 4.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6256 4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 4.0725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7214 4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 5.6320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7936 6.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4352 7.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2978 7.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 6.7297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8432 7.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 7.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2463 7.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6221 6.9963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2470 7.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0259 7.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6509 7.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1799 6.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7760 6.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1511 5.6472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3050 4.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3722 5.9192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4933 5.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 5.4333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0170 5.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 6.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 5.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 5.2390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6443 4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 2.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 4.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 4.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 5.4854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6580 4.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 4.9388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6578 4.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 5.7028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3093 5.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 5.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 4.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6421 6.5470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4622 6.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 7.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 7.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3076 8.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 7.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3346 7.1234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1528 7.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 6.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4777 7.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 6.2968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3434 7.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0137 7.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 8.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 9.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 8.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 6.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 6.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8197 5.8379 0.0000 C 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 6 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 1 6 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
27 25 1 6 0 0 0
5 27 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
28 29 2 0 0 0 0
28 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 1 0 0 0 0
7 34 1 0 0 0 0
34 35 2 0 0 0 0
31 36 1 6 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 6 0 0 0
42 40 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
46 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
42 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
56 38 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
31 63 1 0 0 0 0
63 64 1 1 0 0 0
38 64 1 6 0 0 0
M END
> <DATABASE_ID>
NP0304946
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)O[C@H]1C[C@H]2C[C@@]3(C[C@H](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/C48H68O16/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/h25-26,28-39,54-57H,11-20H2,1-10H3/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1
> <INCHI_KEY>
HBLYPVGCCIWEHX-XTETYGSLSA-N
> <FORMULA>
C48H68O16
> <MOLECULAR_WEIGHT>
901.056
> <EXACT_MASS>
900.45073611
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
42.111890057597265
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,1'S,3S,3'S,4R,4'R,6S,6'S,8S,8'S,9R,9'R,10S,10'S,11S,11'S,13R,13'R,14S)-6,6',11-tris(acetyloxy)-3,3',8,8'-tetrahydroxy-5,5,5',5',9,9'-hexamethyl-14',15,19'-trioxo-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>
1.2419458426666643
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.551318379400087
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10996763369982
> <JCHEM_PKA_STRONGEST_BASIC>
-2.854827028145511
> <JCHEM_POLAR_SURFACE_AREA>
246.55999999999997
> <JCHEM_REFRACTIVITY>
221.8294
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,3S,3'S,4R,4'R,6S,6'S,8S,8'S,9R,9'R,10S,10'S,11S,11'S,13R,13'R,14S)-6,6',11-tris(acetyloxy)-3,3',8,8'-tetrahydroxy-5,5,5',5',9,9'-hexamethyl-14',15,19'-trioxo-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 NP0304946 (biexcisusin c, (rel)-)HEADER PROTEIN 10-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-SEP-22 0 HETATM 1 C UNK 0 12.829 6.020 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.675 7.307 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 15.212 7.217 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 12.984 8.683 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 11.446 8.772 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.501 7.506 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.916 7.602 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.813 9.099 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.043 10.513 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.948 12.111 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.146 13.125 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 9.889 14.644 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 11.607 12.562 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 12.774 13.567 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.581 14.542 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.526 14.911 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.228 13.060 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 15.394 14.065 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 16.848 13.557 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 18.015 14.563 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 17.136 12.044 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 14.515 11.547 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.349 10.541 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 13.636 9.028 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 11.895 11.049 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.121 9.526 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.653 10.142 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.498 11.172 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 7.709 12.698 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 5.914 10.966 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 4.906 9.780 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.936 8.186 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.972 7.051 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 7.510 6.815 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 7.784 5.300 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 3.442 9.079 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 3.196 7.558 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 2.238 10.239 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 1.228 9.031 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.303 9.219 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.228 7.988 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.913 10.645 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.444 10.812 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.940 10.445 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.342 9.275 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.065 12.221 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.596 12.388 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.217 13.797 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.748 13.963 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.308 15.039 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.155 13.464 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.625 13.297 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 0.285 14.539 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.003 11.888 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.892 13.141 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 1.569 11.754 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 2.508 13.101 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 1.892 14.513 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 2.807 15.752 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.192 17.164 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 4.337 15.579 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 4.098 12.877 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.694 11.377 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 3.397 10.897 0.000 0.00 0.00 C+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 34 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 31 CONECT 31 30 32 36 63 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 7 35 CONECT 35 34 CONECT 36 31 37 38 CONECT 37 36 CONECT 38 36 39 56 64 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 54 CONECT 43 42 44 45 46 CONECT 44 43 CONECT 45 43 CONECT 46 43 47 51 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 46 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 42 55 56 CONECT 55 54 CONECT 56 54 38 57 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 57 63 CONECT 63 62 31 64 CONECT 64 63 38 MASTER 0 0 0 0 0 0 0 0 64 0 142 0 END SMILES for NP0304946 (biexcisusin c, (rel)-)CC(=O)O[C@H]1C[C@H]2C[C@@]3(C[C@H](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 NP0304946 (biexcisusin c, (rel)-)InChI=1S/C48H68O16/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/h25-26,28-39,54-57H,11-20H2,1-10H3/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1 3D Structure for NP0304946 (biexcisusin c, (rel)-) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C48H68O16 | |||||||||||||||
| Average Mass | 901.0560 Da | |||||||||||||||
| Monoisotopic Mass | 900.45074 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(C[C@H](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/C48H68O16/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/h25-26,28-39,54-57H,11-20H2,1-10H3/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1 | |||||||||||||||
| InChI Key | HBLYPVGCCIWEHX-XTETYGSLSA-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 | 28530300 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 57399961 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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