Showing NP-Card for trigoxyphin E (NP0035444)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:53:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigoxyphin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigoxyphin E is found in Trigonostemon xyphophylloides. trigoxyphin E was first documented in 2010 (Lin, B. -D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035444 (trigoxyphin E)
Mrv1652306202120533D
104110 0 0 0 0 999 V2000
1.6198 2.3281 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 1.5828 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 2.2872 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 0.0459 0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5072 -0.2715 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 -0.0353 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 -0.5198 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 0.4977 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -0.7415 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9539 -2.1289 -0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -2.6795 0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6837 -4.1473 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 -5.0261 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -6.3782 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -6.8777 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -6.0266 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -4.6733 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -2.0130 1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 -0.6204 1.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2138 -0.4586 1.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9583 -0.7234 3.0462 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2531 -2.1234 3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 -2.8279 4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -4.2767 4.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3248 -2.3614 4.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 0.1222 3.2179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8000 -0.0413 4.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 1.5518 2.9711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 2.2799 3.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 1.8599 4.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 3.6986 3.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 4.5683 3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 5.9063 3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 6.3838 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0862 5.5274 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 4.1879 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -0.2859 2.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4950 0.7135 2.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6998 0.2903 2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6271 1.4548 3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 -0.8721 3.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.3267 0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4927 0.8973 0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 -0.6053 -0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3518 0.0893 -1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 1.4060 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 1.9809 -2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9431 2.0413 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 -2.1146 -0.4408 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2037 -2.5950 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 -2.3052 -0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1761 -1.5299 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6408 -1.3119 0.4555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1237 -2.6489 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 -0.6686 -0.7852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2099 -1.3241 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 3.4130 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 1.9039 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 2.0400 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 3.3772 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 2.0029 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 -1.5907 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 0.0375 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 -0.3562 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -0.3989 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -4.6465 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -7.0386 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 -7.9292 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 -6.4129 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 -4.0291 2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 -0.1978 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 0.5986 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 -0.3972 3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -4.6253 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1531 -4.8633 4.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -4.4175 4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5790 0.6945 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 0.1176 5.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2045 -1.0447 4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 4.2064 4.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 6.5756 3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 7.4265 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 5.9033 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 3.5431 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 -1.2762 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5645 1.1129 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8421 1.8924 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 2.1980 3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 1.6033 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3350 -0.3727 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3352 1.4164 -3.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 1.9580 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0035 3.0192 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 -2.6676 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 -2.3592 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 -2.1384 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1168 -3.6804 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -1.8918 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 -3.3630 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 -2.2511 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 0.3764 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -0.9209 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -1.0900 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 -2.4133 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
20 19 1 0 0 0 0
2 1 2 3 0 0 0
4 9 1 0 0 0 0
49 50 1 0 0 0 0
9 55 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 6 0 0 0
37 42 1 0 0 0 0
37 38 1 0 0 0 0
17 12 2 0 0 0 0
26 28 1 6 0 0 0
4 19 1 0 0 0 0
20 72 1 6 0 0 0
13 14 2 0 0 0 0
53 54 1 1 0 0 0
52 53 1 0 0 0 0
26 27 1 0 0 0 0
22 23 1 0 0 0 0
4 5 1 1 0 0 0
23 25 2 0 0 0 0
42 52 1 0 0 0 0
23 24 1 0 0 0 0
37 26 1 0 0 0 0
19 18 1 0 0 0 0
14 15 1 0 0 0 0
9 10 1 0 0 0 0
18 11 1 0 0 0 0
10 11 1 0 0 0 0
11 54 1 0 0 0 0
20 21 1 0 0 0 0
45 46 1 0 0 0 0
26 21 1 0 0 0 0
46 48 2 0 0 0 0
53 20 1 0 0 0 0
46 47 1 0 0 0 0
52 51 1 0 0 0 0
51 49 1 0 0 0 0
33 34 2 0 0 0 0
49 44 1 0 0 0 0
34 35 1 0 0 0 0
44 42 1 0 0 0 0
35 36 2 0 0 0 0
12 13 1 0 0 0 0
36 31 1 0 0 0 0
55 56 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
15 16 2 0 0 0 0
52100 1 1 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 28 1 0 0 0 0
11 12 1 1 0 0 0
38 39 1 0 0 0 0
21 22 1 0 0 0 0
39 41 2 0 0 0 0
16 17 1 0 0 0 0
39 40 1 0 0 0 0
4 2 1 0 0 0 0
5 6 1 0 0 0 0
53 55 1 0 0 0 0
6 8 2 0 0 0 0
2 3 1 0 0 0 0
6 7 1 0 0 0 0
13 66 1 0 0 0 0
14 67 1 0 0 0 0
15 68 1 0 0 0 0
16 69 1 0 0 0 0
17 70 1 0 0 0 0
43 89 1 0 0 0 0
21 73 1 1 0 0 0
9 65 1 6 0 0 0
55101 1 6 0 0 0
37 85 1 1 0 0 0
19 71 1 1 0 0 0
51 98 1 0 0 0 0
51 99 1 0 0 0 0
49 94 1 1 0 0 0
44 90 1 1 0 0 0
56102 1 0 0 0 0
56103 1 0 0 0 0
56104 1 0 0 0 0
3 59 1 0 0 0 0
3 60 1 0 0 0 0
3 61 1 0 0 0 0
1 57 1 0 0 0 0
1 58 1 0 0 0 0
50 95 1 0 0 0 0
50 96 1 0 0 0 0
50 97 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
24 74 1 0 0 0 0
24 75 1 0 0 0 0
24 76 1 0 0 0 0
47 91 1 0 0 0 0
47 92 1 0 0 0 0
47 93 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
32 80 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
7 62 1 0 0 0 0
7 63 1 0 0 0 0
7 64 1 0 0 0 0
M END
3D MOL for NP0035444 (trigoxyphin E)
RDKit 3D
104110 0 0 0 0 0 0 0 0999 V2000
1.6198 2.3281 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 1.5828 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 2.2872 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 0.0459 0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5072 -0.2715 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 -0.0353 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 -0.5198 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 0.4977 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -0.7415 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9539 -2.1289 -0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -2.6795 0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6837 -4.1473 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 -5.0261 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -6.3782 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -6.8777 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -6.0266 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -4.6733 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -2.0130 1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 -0.6204 1.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2138 -0.4586 1.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9583 -0.7234 3.0462 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2531 -2.1234 3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 -2.8279 4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -4.2767 4.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3248 -2.3614 4.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 0.1222 3.2179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8000 -0.0413 4.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 1.5518 2.9711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 2.2799 3.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 1.8599 4.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 3.6986 3.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 4.5683 3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 5.9063 3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 6.3838 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0862 5.5274 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 4.1879 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -0.2859 2.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.6271 1.4548 3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1059 -0.3267 0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4927 0.8973 0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 -0.6053 -0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.6867 1.4060 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9431 2.0413 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6408 -1.3119 0.4555 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0664 -0.6686 -0.7852 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3974 1.9039 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 2.0400 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 3.3772 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 2.0029 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 -1.5907 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 0.0375 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 -0.3562 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -0.3989 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -4.6465 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -7.0386 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 -7.9292 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 -6.4129 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 -4.0291 2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 -0.1978 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 0.5986 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 -0.3972 3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -4.6253 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8740 -4.4175 4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5790 0.6945 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2045 -1.0447 4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 4.2064 4.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 6.5756 3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5645 1.1129 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5784 -1.0900 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 -2.4133 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 2 3
4 9 1 0
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9 55 1 0
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42 43 1 6
37 42 1 0
37 38 1 0
17 12 2 0
26 28 1 6
4 19 1 0
20 72 1 6
13 14 2 0
53 54 1 1
52 53 1 0
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22 23 1 0
4 5 1 1
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14 15 1 0
9 10 1 0
18 11 1 0
10 11 1 0
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45 46 1 0
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53 20 1 0
46 47 1 0
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33 34 2 0
49 44 1 0
34 35 1 0
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55 56 1 0
31 32 2 0
32 33 1 0
15 16 2 0
52100 1 1
29 30 2 0
29 31 1 0
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11 12 1 1
38 39 1 0
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16 17 1 0
39 40 1 0
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55101 1 6
37 85 1 1
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56102 1 0
56103 1 0
56104 1 0
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1 57 1 0
1 58 1 0
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50 96 1 0
50 97 1 0
27 77 1 0
27 78 1 0
27 79 1 0
24 74 1 0
24 75 1 0
24 76 1 0
47 91 1 0
47 92 1 0
47 93 1 0
33 81 1 0
34 82 1 0
35 83 1 0
36 84 1 0
32 80 1 0
40 86 1 0
40 87 1 0
40 88 1 0
7 62 1 0
7 63 1 0
7 64 1 0
M END
3D SDF for NP0035444 (trigoxyphin E)
Mrv1652306202120533D
104110 0 0 0 0 999 V2000
1.6198 2.3281 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 1.5828 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 2.2872 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 0.0459 0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5072 -0.2715 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 -0.0353 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 -0.5198 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 0.4977 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -0.7415 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9539 -2.1289 -0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -2.6795 0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6837 -4.1473 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 -5.0261 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -6.3782 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -6.8777 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -6.0266 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -4.6733 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -2.0130 1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 -0.6204 1.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2138 -0.4586 1.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9583 -0.7234 3.0462 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2531 -2.1234 3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 -2.8279 4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -4.2767 4.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3248 -2.3614 4.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 0.1222 3.2179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8000 -0.0413 4.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 1.5518 2.9711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 2.2799 3.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 1.8599 4.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 3.6986 3.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 4.5683 3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 5.9063 3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 6.3838 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0862 5.5274 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 4.1879 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -0.2859 2.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4950 0.7135 2.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6998 0.2903 2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6271 1.4548 3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 -0.8721 3.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.3267 0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4927 0.8973 0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 -0.6053 -0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3518 0.0893 -1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 1.4060 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 1.9809 -2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9431 2.0413 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 -2.1146 -0.4408 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2037 -2.5950 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 -2.3052 -0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1761 -1.5299 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6408 -1.3119 0.4555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1237 -2.6489 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 -0.6686 -0.7852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2099 -1.3241 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 3.4130 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 1.9039 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 2.0400 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 3.3772 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 2.0029 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 -1.5907 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 0.0375 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 -0.3562 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -0.3989 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -4.6465 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -7.0386 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 -7.9292 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 -6.4129 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 -4.0291 2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 -0.1978 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 0.5986 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 -0.3972 3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -4.6253 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1531 -4.8633 4.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -4.4175 4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5790 0.6945 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 0.1176 5.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2045 -1.0447 4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 4.2064 4.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 6.5756 3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 7.4265 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 5.9033 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 3.5431 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 -1.2762 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5645 1.1129 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8421 1.8924 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 2.1980 3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 1.6033 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3350 -0.3727 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3352 1.4164 -3.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 1.9580 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0035 3.0192 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 -2.6676 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 -2.3592 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 -2.1384 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1168 -3.6804 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -1.8918 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 -3.3630 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 -2.2511 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 0.3764 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -0.9209 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -1.0900 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 -2.4133 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
20 19 1 0 0 0 0
2 1 2 3 0 0 0
4 9 1 0 0 0 0
49 50 1 0 0 0 0
9 55 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 6 0 0 0
37 42 1 0 0 0 0
37 38 1 0 0 0 0
17 12 2 0 0 0 0
26 28 1 6 0 0 0
4 19 1 0 0 0 0
20 72 1 6 0 0 0
13 14 2 0 0 0 0
53 54 1 1 0 0 0
52 53 1 0 0 0 0
26 27 1 0 0 0 0
22 23 1 0 0 0 0
4 5 1 1 0 0 0
23 25 2 0 0 0 0
42 52 1 0 0 0 0
23 24 1 0 0 0 0
37 26 1 0 0 0 0
19 18 1 0 0 0 0
14 15 1 0 0 0 0
9 10 1 0 0 0 0
18 11 1 0 0 0 0
10 11 1 0 0 0 0
11 54 1 0 0 0 0
20 21 1 0 0 0 0
45 46 1 0 0 0 0
26 21 1 0 0 0 0
46 48 2 0 0 0 0
53 20 1 0 0 0 0
46 47 1 0 0 0 0
52 51 1 0 0 0 0
51 49 1 0 0 0 0
33 34 2 0 0 0 0
49 44 1 0 0 0 0
34 35 1 0 0 0 0
44 42 1 0 0 0 0
35 36 2 0 0 0 0
12 13 1 0 0 0 0
36 31 1 0 0 0 0
55 56 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
15 16 2 0 0 0 0
52100 1 1 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 28 1 0 0 0 0
11 12 1 1 0 0 0
38 39 1 0 0 0 0
21 22 1 0 0 0 0
39 41 2 0 0 0 0
16 17 1 0 0 0 0
39 40 1 0 0 0 0
4 2 1 0 0 0 0
5 6 1 0 0 0 0
53 55 1 0 0 0 0
6 8 2 0 0 0 0
2 3 1 0 0 0 0
6 7 1 0 0 0 0
13 66 1 0 0 0 0
14 67 1 0 0 0 0
15 68 1 0 0 0 0
16 69 1 0 0 0 0
17 70 1 0 0 0 0
43 89 1 0 0 0 0
21 73 1 1 0 0 0
9 65 1 6 0 0 0
55101 1 6 0 0 0
37 85 1 1 0 0 0
19 71 1 1 0 0 0
51 98 1 0 0 0 0
51 99 1 0 0 0 0
49 94 1 1 0 0 0
44 90 1 1 0 0 0
56102 1 0 0 0 0
56103 1 0 0 0 0
56104 1 0 0 0 0
3 59 1 0 0 0 0
3 60 1 0 0 0 0
3 61 1 0 0 0 0
1 57 1 0 0 0 0
1 58 1 0 0 0 0
50 95 1 0 0 0 0
50 96 1 0 0 0 0
50 97 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
24 74 1 0 0 0 0
24 75 1 0 0 0 0
24 76 1 0 0 0 0
47 91 1 0 0 0 0
47 92 1 0 0 0 0
47 93 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
32 80 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
7 62 1 0 0 0 0
7 63 1 0 0 0 0
7 64 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035444
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]13O[C@]4(O[C@@]([H])([C@@]1([H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C(=C([H])[H])C([H])([H])[H])[C@]([H])(O4)[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C42H48O14/c1-21(2)40(52-27(8)46)33-23(4)41-30-20-22(3)32(49-24(5)43)39(30,48)37(51-26(7)45)38(9,55-36(47)28-16-12-10-13-17-28)34(50-25(6)44)31(41)35(40)54-42(53-33,56-41)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30+,31-,32-,33-,34-,35+,37+,38+,39+,40-,41-,42-/m0/s1
> <INCHI_KEY>
BTNJSRCXHFOKQC-PONCKXPWSA-N
> <FORMULA>
C42H48O14
> <MOLECULAR_WEIGHT>
776.832
> <EXACT_MASS>
776.304406226
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
104
> <JCHEM_AVERAGE_POLARIZABILITY>
79.02491070609507
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9,18-tetrakis(acetyloxy)-6-hydroxy-4,8,16-trimethyl-13-phenyl-18-(prop-1-en-2-yl)-12,14,17-trioxapentacyclo[11.3.1.1^{11,15}.0^{1,10}.0^{2,6}]octadecan-8-yl benzoate
> <ALOGPS_LOGP>
3.79
> <JCHEM_LOGP>
4.855143382333334
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.503479798373519
> <JCHEM_PKA_STRONGEST_BASIC>
-3.890777936191424
> <JCHEM_POLAR_SURFACE_AREA>
179.42
> <JCHEM_REFRACTIVITY>
192.05850000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9,18-tetrakis(acetyloxy)-6-hydroxy-4,8,16-trimethyl-13-phenyl-18-(prop-1-en-2-yl)-12,14,17-trioxapentacyclo[11.3.1.1^{11,15}.0^{1,10}.0^{2,6}]octadecan-8-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035444 (trigoxyphin E)
RDKit 3D
104110 0 0 0 0 0 0 0 0999 V2000
1.6198 2.3281 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 1.5828 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 2.2872 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 0.0459 0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5072 -0.2715 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 -0.0353 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 -0.5198 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 0.4977 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -0.7415 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9539 -2.1289 -0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -2.6795 0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6837 -4.1473 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 -5.0261 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -6.3782 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -6.8777 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -6.0266 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -4.6733 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -2.0130 1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 -0.6204 1.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2138 -0.4586 1.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9583 -0.7234 3.0462 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2531 -2.1234 3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 -2.8279 4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -4.2767 4.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3248 -2.3614 4.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 0.1222 3.2179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8000 -0.0413 4.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 1.5518 2.9711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 2.2799 3.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 1.8599 4.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 3.6986 3.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 4.5683 3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 5.9063 3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 6.3838 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0862 5.5274 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 4.1879 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -0.2859 2.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4950 0.7135 2.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6998 0.2903 2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6271 1.4548 3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 -0.8721 3.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.3267 0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4927 0.8973 0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 -0.6053 -0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3518 0.0893 -1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 1.4060 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 1.9809 -2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9431 2.0413 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 -2.1146 -0.4408 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2037 -2.5950 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 -2.3052 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1761 -1.5299 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6408 -1.3119 0.4555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1237 -2.6489 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 -0.6686 -0.7852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2099 -1.3241 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 3.4130 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 1.9039 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 2.0400 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 3.3772 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 2.0029 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 -1.5907 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 0.0375 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 -0.3562 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -0.3989 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -4.6465 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -7.0386 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 -7.9292 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 -6.4129 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 -4.0291 2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 -0.1978 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 0.5986 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 -0.3972 3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -4.6253 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1531 -4.8633 4.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -4.4175 4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5790 0.6945 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 0.1176 5.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2045 -1.0447 4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 4.2064 4.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 6.5756 3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 7.4265 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 5.9033 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 3.5431 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 -1.2762 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5645 1.1129 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8421 1.8924 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 2.1980 3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 1.6033 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3350 -0.3727 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3352 1.4164 -3.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 1.9580 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0035 3.0192 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 -2.6676 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 -2.3592 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 -2.1384 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1168 -3.6804 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -1.8918 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 -3.3630 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 -2.2511 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 0.3764 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -0.9209 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -1.0900 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 -2.4133 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
20 19 1 0
2 1 2 3
4 9 1 0
49 50 1 0
9 55 1 0
44 45 1 0
42 43 1 6
37 42 1 0
37 38 1 0
17 12 2 0
26 28 1 6
4 19 1 0
20 72 1 6
13 14 2 0
53 54 1 1
52 53 1 0
26 27 1 0
22 23 1 0
4 5 1 1
23 25 2 0
42 52 1 0
23 24 1 0
37 26 1 0
19 18 1 0
14 15 1 0
9 10 1 0
18 11 1 0
10 11 1 0
11 54 1 0
20 21 1 0
45 46 1 0
26 21 1 0
46 48 2 0
53 20 1 0
46 47 1 0
52 51 1 0
51 49 1 0
33 34 2 0
49 44 1 0
34 35 1 0
44 42 1 0
35 36 2 0
12 13 1 0
36 31 1 0
55 56 1 0
31 32 2 0
32 33 1 0
15 16 2 0
52100 1 1
29 30 2 0
29 31 1 0
29 28 1 0
11 12 1 1
38 39 1 0
21 22 1 0
39 41 2 0
16 17 1 0
39 40 1 0
4 2 1 0
5 6 1 0
53 55 1 0
6 8 2 0
2 3 1 0
6 7 1 0
13 66 1 0
14 67 1 0
15 68 1 0
16 69 1 0
17 70 1 0
43 89 1 0
21 73 1 1
9 65 1 6
55101 1 6
37 85 1 1
19 71 1 1
51 98 1 0
51 99 1 0
49 94 1 1
44 90 1 1
56102 1 0
56103 1 0
56104 1 0
3 59 1 0
3 60 1 0
3 61 1 0
1 57 1 0
1 58 1 0
50 95 1 0
50 96 1 0
50 97 1 0
27 77 1 0
27 78 1 0
27 79 1 0
24 74 1 0
24 75 1 0
24 76 1 0
47 91 1 0
47 92 1 0
47 93 1 0
33 81 1 0
34 82 1 0
35 83 1 0
36 84 1 0
32 80 1 0
40 86 1 0
40 87 1 0
40 88 1 0
7 62 1 0
7 63 1 0
7 64 1 0
M END
PDB for NP0035444 (trigoxyphin E)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 1.620 2.328 -0.347 0.00 0.00 C+0 HETATM 2 C UNK 0 1.979 1.583 0.715 0.00 0.00 C+0 HETATM 3 C UNK 0 2.372 2.287 1.993 0.00 0.00 C+0 HETATM 4 C UNK 0 2.103 0.046 0.711 0.00 0.00 C+0 HETATM 5 O UNK 0 3.507 -0.272 0.986 0.00 0.00 O+0 HETATM 6 C UNK 0 4.457 -0.035 0.046 0.00 0.00 C+0 HETATM 7 C UNK 0 5.785 -0.520 0.543 0.00 0.00 C+0 HETATM 8 O UNK 0 4.287 0.498 -1.041 0.00 0.00 O+0 HETATM 9 C UNK 0 1.606 -0.742 -0.543 0.00 0.00 C+0 HETATM 10 O UNK 0 1.954 -2.129 -0.381 0.00 0.00 O+0 HETATM 11 C UNK 0 1.287 -2.680 0.750 0.00 0.00 C+0 HETATM 12 C UNK 0 1.684 -4.147 0.841 0.00 0.00 C+0 HETATM 13 C UNK 0 1.363 -5.026 -0.212 0.00 0.00 C+0 HETATM 14 C UNK 0 1.707 -6.378 -0.154 0.00 0.00 C+0 HETATM 15 C UNK 0 2.380 -6.878 0.958 0.00 0.00 C+0 HETATM 16 C UNK 0 2.711 -6.027 2.010 0.00 0.00 C+0 HETATM 17 C UNK 0 2.367 -4.673 1.951 0.00 0.00 C+0 HETATM 18 O UNK 0 1.636 -2.013 1.954 0.00 0.00 O+0 HETATM 19 C UNK 0 1.313 -0.620 1.884 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.214 -0.459 1.704 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.958 -0.723 3.046 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.253 -2.123 3.220 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.507 -2.828 4.114 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.883 -4.277 4.056 0.00 0.00 C+0 HETATM 25 O UNK 0 0.325 -2.361 4.878 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.272 0.122 3.218 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.800 -0.041 4.665 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.046 1.552 2.971 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.163 2.280 3.687 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.423 1.860 4.558 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.181 3.699 3.239 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.214 4.568 3.762 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.181 5.906 3.365 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.116 6.384 2.447 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.086 5.527 1.928 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.122 4.188 2.322 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.441 -0.286 2.248 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.495 0.714 2.428 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.700 0.290 2.892 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.627 1.455 3.051 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.995 -0.872 3.126 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.106 -0.327 0.718 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.493 0.897 0.317 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.389 -0.605 -0.154 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.352 0.089 -1.423 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.687 1.406 -1.391 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.661 1.981 -2.773 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.943 2.041 -0.376 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.321 -2.115 -0.441 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.204 -2.595 -1.583 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.829 -2.305 -0.727 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.176 -1.530 0.428 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.641 -1.312 0.456 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.124 -2.649 0.582 0.00 0.00 O+0 HETATM 55 C UNK 0 0.066 -0.669 -0.785 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.210 -1.324 -2.145 0.00 0.00 C+0 HETATM 57 H UNK 0 1.579 3.413 -0.290 0.00 0.00 H+0 HETATM 58 H UNK 0 1.397 1.904 -1.320 0.00 0.00 H+0 HETATM 59 H UNK 0 1.683 2.040 2.803 0.00 0.00 H+0 HETATM 60 H UNK 0 2.364 3.377 1.883 0.00 0.00 H+0 HETATM 61 H UNK 0 3.385 2.003 2.297 0.00 0.00 H+0 HETATM 62 H UNK 0 5.732 -1.591 0.756 0.00 0.00 H+0 HETATM 63 H UNK 0 6.071 0.038 1.438 0.00 0.00 H+0 HETATM 64 H UNK 0 6.543 -0.356 -0.229 0.00 0.00 H+0 HETATM 65 H UNK 0 2.130 -0.399 -1.439 0.00 0.00 H+0 HETATM 66 H UNK 0 0.840 -4.646 -1.088 0.00 0.00 H+0 HETATM 67 H UNK 0 1.452 -7.039 -0.978 0.00 0.00 H+0 HETATM 68 H UNK 0 2.650 -7.929 1.004 0.00 0.00 H+0 HETATM 69 H UNK 0 3.239 -6.413 2.878 0.00 0.00 H+0 HETATM 70 H UNK 0 2.639 -4.029 2.786 0.00 0.00 H+0 HETATM 71 H UNK 0 1.647 -0.198 2.838 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.378 0.599 1.477 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.286 -0.397 3.846 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.870 -4.625 3.020 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.153 -4.863 4.621 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.874 -4.418 4.494 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.579 0.695 4.892 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.008 0.118 5.405 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.204 -1.045 4.835 0.00 0.00 H+0 HETATM 80 H UNK 0 0.520 4.206 4.480 0.00 0.00 H+0 HETATM 81 H UNK 0 0.573 6.576 3.773 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.091 7.426 2.139 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.818 5.903 1.217 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.893 3.543 1.910 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.809 -1.276 2.544 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.564 1.113 3.499 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.842 1.892 2.073 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.179 2.198 3.715 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.134 1.603 0.548 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.335 -0.373 0.341 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.335 1.416 -3.422 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.641 1.958 -3.163 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.003 3.019 -2.739 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.592 -2.668 0.469 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.254 -2.359 -1.382 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.929 -2.138 -2.539 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.117 -3.680 -1.700 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.609 -1.892 -1.707 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.546 -3.363 -0.726 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.362 -2.251 1.236 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.244 0.376 -0.875 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.126 -0.921 -2.584 0.00 0.00 H+0 HETATM 103 H UNK 0 0.578 -1.090 -2.869 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.283 -2.413 -2.078 0.00 0.00 H+0 CONECT 1 2 57 58 CONECT 2 1 4 3 CONECT 3 2 59 60 61 CONECT 4 9 19 5 2 CONECT 5 4 6 CONECT 6 5 8 7 CONECT 7 6 62 63 64 CONECT 8 6 CONECT 9 4 55 10 65 CONECT 10 9 11 CONECT 11 18 10 54 12 CONECT 12 17 13 11 CONECT 13 14 12 66 CONECT 14 13 15 67 CONECT 15 14 16 68 CONECT 16 15 17 69 CONECT 17 12 16 70 CONECT 18 19 11 CONECT 19 20 4 18 71 CONECT 20 19 72 21 53 CONECT 21 20 26 22 73 CONECT 22 23 21 CONECT 23 22 25 24 CONECT 24 23 74 75 76 CONECT 25 23 CONECT 26 28 27 37 21 CONECT 27 26 77 78 79 CONECT 28 26 29 CONECT 29 30 31 28 CONECT 30 29 CONECT 31 36 32 29 CONECT 32 31 33 80 CONECT 33 34 32 81 CONECT 34 33 35 82 CONECT 35 34 36 83 CONECT 36 35 31 84 CONECT 37 42 38 26 85 CONECT 38 37 39 CONECT 39 38 41 40 CONECT 40 39 86 87 88 CONECT 41 39 CONECT 42 43 37 52 44 CONECT 43 42 89 CONECT 44 45 49 42 90 CONECT 45 44 46 CONECT 46 45 48 47 CONECT 47 46 91 92 93 CONECT 48 46 CONECT 49 50 51 44 94 CONECT 50 49 95 96 97 CONECT 51 52 49 98 99 CONECT 52 53 42 51 100 CONECT 53 54 52 20 55 CONECT 54 53 11 CONECT 55 9 56 53 101 CONECT 56 55 102 103 104 CONECT 57 1 CONECT 58 1 CONECT 59 3 CONECT 60 3 CONECT 61 3 CONECT 62 7 CONECT 63 7 CONECT 64 7 CONECT 65 9 CONECT 66 13 CONECT 67 14 CONECT 68 15 CONECT 69 16 CONECT 70 17 CONECT 71 19 CONECT 72 20 CONECT 73 21 CONECT 74 24 CONECT 75 24 CONECT 76 24 CONECT 77 27 CONECT 78 27 CONECT 79 27 CONECT 80 32 CONECT 81 33 CONECT 82 34 CONECT 83 35 CONECT 84 36 CONECT 85 37 CONECT 86 40 CONECT 87 40 CONECT 88 40 CONECT 89 43 CONECT 90 44 CONECT 91 47 CONECT 92 47 CONECT 93 47 CONECT 94 49 CONECT 95 50 CONECT 96 50 CONECT 97 50 CONECT 98 51 CONECT 99 51 CONECT 100 52 CONECT 101 55 CONECT 102 56 CONECT 103 56 CONECT 104 56 MASTER 0 0 0 0 0 0 0 0 104 0 220 0 END SMILES for NP0035444 (trigoxyphin E)[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]13O[C@]4(O[C@@]([H])([C@@]1([H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C(=C([H])[H])C([H])([H])[H])[C@]([H])(O4)[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0035444 (trigoxyphin E)InChI=1S/C42H48O14/c1-21(2)40(52-27(8)46)33-23(4)41-30-20-22(3)32(49-24(5)43)39(30,48)37(51-26(7)45)38(9,55-36(47)28-16-12-10-13-17-28)34(50-25(6)44)31(41)35(40)54-42(53-33,56-41)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30+,31-,32-,33-,34-,35+,37+,38+,39+,40-,41-,42-/m0/s1 3D Structure for NP0035444 (trigoxyphin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H48O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 776.8320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 776.30441 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9,18-tetrakis(acetyloxy)-6-hydroxy-4,8,16-trimethyl-13-phenyl-18-(prop-1-en-2-yl)-12,14,17-trioxapentacyclo[11.3.1.1^{11,15}.0^{1,10}.0^{2,6}]octadecan-8-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9,18-tetrakis(acetyloxy)-6-hydroxy-4,8,16-trimethyl-13-phenyl-18-(prop-1-en-2-yl)-12,14,17-trioxapentacyclo[11.3.1.1^{11,15}.0^{1,10}.0^{2,6}]octadecan-8-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]13O[C@]4(O[C@@]([H])([C@@]1([H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C(=C([H])[H])C([H])([H])[H])[C@]([H])(O4)[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H48O14/c1-21(2)40(52-27(8)46)33-23(4)41-30-20-22(3)32(49-24(5)43)39(30,48)37(51-26(7)45)38(9,55-36(47)28-16-12-10-13-17-28)34(50-25(6)44)31(41)35(40)54-42(53-33,56-41)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30+,31-,32-,33-,34-,35+,37+,38+,39+,40-,41-,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BTNJSRCXHFOKQC-PONCKXPWSA-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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