Showing NP-Card for trigoxyphin D (NP0035443)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:53:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035443 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigoxyphin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigoxyphin D is found in Trigonostemon xyphophylloides. trigoxyphin D was first documented in 2010 (Lin, B. -D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035443 (trigoxyphin D)
Mrv1652306202120533D
99105 0 0 0 0 999 V2000
0.5725 2.8885 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 3.1038 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 3.2206 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 3.3218 -0.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2897 4.6934 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 3.1553 -0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7953 3.6077 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 2.7907 -2.7856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3971 3.2985 -4.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 3.7326 -5.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 4.1808 -6.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 4.2038 -6.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0554 3.7792 -5.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 3.3306 -4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 2.8734 -2.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 2.4177 -1.2378 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2291 0.9420 -1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2248 -0.0052 -1.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8518 -0.2080 -3.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 0.4299 -4.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 0.1699 -5.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 1.0931 -3.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 -1.3965 -1.0931 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5766 -2.1611 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -1.2582 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 -0.5795 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 0.0297 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -0.6403 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 0.1598 2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 0.1458 4.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 -0.6704 5.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -1.4756 4.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 -1.4640 3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 -2.3292 -1.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4239 -3.4844 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 -4.7094 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8197 -5.7523 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 -4.9342 -2.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 -1.7208 -0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0607 -1.1589 0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3720 -2.7962 -0.6668 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2964 -2.6030 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 -3.0642 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -2.8516 2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 -3.5558 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -2.5335 -1.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5239 -3.1465 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -1.0039 -2.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7031 -0.6469 -1.6813 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2932 0.8319 -1.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5083 1.4397 -2.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 1.6917 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6133 1.7423 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 2.8529 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 2.7696 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 4.1841 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 2.4229 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 3.1490 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 4.8583 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 3.8286 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 3.7242 -4.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 4.5135 -7.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 4.5549 -7.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 3.7978 -6.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 3.0009 -3.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 2.5359 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 0.7236 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 0.4785 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 0.8277 -6.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -0.8703 -5.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 0.3884 -5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 -1.5336 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 -3.0311 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 -2.4981 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 0.8000 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 0.7707 4.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 -0.6816 6.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 -2.1156 5.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 -2.1073 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 -2.6528 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -6.7186 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 -5.4970 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -5.8310 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2723 -1.8888 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -3.8334 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8807 -3.3433 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 -1.7812 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 -3.2927 3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 -2.9097 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -2.7489 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -4.2331 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 -2.9367 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 -0.6243 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 -0.6521 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 -0.9109 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 1.3014 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 2.6353 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 1.7484 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.9004 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
50 52 1 0 0 0 0
2 3 1 0 0 0 0
17 16 1 0 0 0 0
2 1 2 3 0 0 0
4 6 1 0 0 0 0
46 47 1 0 0 0 0
6 52 1 0 0 0 0
41 42 1 0 0 0 0
39 40 1 1 0 0 0
34 39 1 0 0 0 0
34 35 1 0 0 0 0
14 9 2 0 0 0 0
23 25 1 1 0 0 0
4 16 1 0 0 0 0
17 67 1 1 0 0 0
10 11 2 0 0 0 0
50 51 1 6 0 0 0
49 50 1 0 0 0 0
23 24 1 0 0 0 0
19 20 1 0 0 0 0
4 5 1 6 0 0 0
20 22 2 0 0 0 0
39 49 1 0 0 0 0
20 21 1 0 0 0 0
34 23 1 0 0 0 0
16 15 1 0 0 0 0
11 12 1 0 0 0 0
6 7 1 0 0 0 0
15 8 1 0 0 0 0
7 8 1 0 0 0 0
8 51 1 0 0 0 0
17 18 1 0 0 0 0
42 43 1 0 0 0 0
23 18 1 0 0 0 0
43 45 2 0 0 0 0
50 17 1 0 0 0 0
43 44 1 0 0 0 0
49 48 1 0 0 0 0
48 46 1 0 0 0 0
30 31 2 0 0 0 0
46 41 1 0 0 0 0
31 32 1 0 0 0 0
41 39 1 0 0 0 0
32 33 2 0 0 0 0
9 10 1 0 0 0 0
33 28 1 0 0 0 0
52 53 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
12 13 2 0 0 0 0
49 95 1 6 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 25 1 0 0 0 0
8 9 1 6 0 0 0
35 36 1 0 0 0 0
18 19 1 0 0 0 0
36 38 2 0 0 0 0
13 14 1 0 0 0 0
36 37 1 0 0 0 0
10 61 1 0 0 0 0
11 62 1 0 0 0 0
12 63 1 0 0 0 0
13 64 1 0 0 0 0
14 65 1 0 0 0 0
40 84 1 0 0 0 0
18 68 1 6 0 0 0
6 60 1 1 0 0 0
52 96 1 1 0 0 0
34 80 1 6 0 0 0
16 66 1 1 0 0 0
5 59 1 0 0 0 0
48 93 1 0 0 0 0
48 94 1 0 0 0 0
46 89 1 6 0 0 0
41 85 1 6 0 0 0
53 97 1 0 0 0 0
53 98 1 0 0 0 0
53 99 1 0 0 0 0
3 56 1 0 0 0 0
3 57 1 0 0 0 0
3 58 1 0 0 0 0
1 54 1 0 0 0 0
1 55 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
47 92 1 0 0 0 0
24 72 1 0 0 0 0
24 73 1 0 0 0 0
24 74 1 0 0 0 0
21 69 1 0 0 0 0
21 70 1 0 0 0 0
21 71 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
29 75 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
M END
3D MOL for NP0035443 (trigoxyphin D)
RDKit 3D
99105 0 0 0 0 0 0 0 0999 V2000
0.5725 2.8885 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 3.1038 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 3.2206 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 3.3218 -0.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2897 4.6934 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 3.1553 -0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7953 3.6077 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 2.7907 -2.7856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3971 3.2985 -4.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 3.7326 -5.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 4.1808 -6.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 4.2038 -6.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0554 3.7792 -5.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 3.3306 -4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 2.8734 -2.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 2.4177 -1.2378 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2291 0.9420 -1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2248 -0.0052 -1.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8518 -0.2080 -3.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 0.4299 -4.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 0.1699 -5.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 1.0931 -3.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 -1.3965 -1.0931 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5766 -2.1611 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -1.2582 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 -0.5795 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 0.0297 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -0.6403 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 0.1598 2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 0.1458 4.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 -0.6704 5.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -1.4756 4.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 -1.4640 3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 -2.3292 -1.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4239 -3.4844 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 -4.7094 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8197 -5.7523 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 -4.9342 -2.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 -1.7208 -0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0607 -1.1589 0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3720 -2.7962 -0.6668 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2964 -2.6030 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 -3.0642 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -2.8516 2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 -3.5558 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -2.5335 -1.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5239 -3.1465 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -1.0039 -2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7031 -0.6469 -1.6813 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2932 0.8319 -1.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5083 1.4397 -2.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 1.6917 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6133 1.7423 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 2.8529 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 2.7696 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 4.1841 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 2.4229 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 3.1490 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 4.8583 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 3.8286 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 3.7242 -4.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 4.5135 -7.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 4.5549 -7.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 3.7978 -6.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 3.0009 -3.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 2.5359 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 0.7236 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 0.4785 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 0.8277 -6.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -0.8703 -5.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 0.3884 -5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 -1.5336 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 -3.0311 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 -2.4981 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 0.8000 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 0.7707 4.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 -0.6816 6.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 -2.1156 5.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 -2.1073 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 -2.6528 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -6.7186 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 -5.4970 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -5.8310 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2723 -1.8888 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -3.8334 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8807 -3.3433 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 -1.7812 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 -3.2927 3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 -2.9097 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -2.7489 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -4.2331 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 -2.9367 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 -0.6243 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 -0.6521 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 -0.9109 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 1.3014 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 2.6353 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 1.7484 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.9004 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
50 52 1 0
2 3 1 0
17 16 1 0
2 1 2 3
4 6 1 0
46 47 1 0
6 52 1 0
41 42 1 0
39 40 1 1
34 39 1 0
34 35 1 0
14 9 2 0
23 25 1 1
4 16 1 0
17 67 1 1
10 11 2 0
50 51 1 6
49 50 1 0
23 24 1 0
19 20 1 0
4 5 1 6
20 22 2 0
39 49 1 0
20 21 1 0
34 23 1 0
16 15 1 0
11 12 1 0
6 7 1 0
15 8 1 0
7 8 1 0
8 51 1 0
17 18 1 0
42 43 1 0
23 18 1 0
43 45 2 0
50 17 1 0
43 44 1 0
49 48 1 0
48 46 1 0
30 31 2 0
46 41 1 0
31 32 1 0
41 39 1 0
32 33 2 0
9 10 1 0
33 28 1 0
52 53 1 0
28 29 2 0
29 30 1 0
12 13 2 0
49 95 1 6
26 27 2 0
26 28 1 0
26 25 1 0
8 9 1 6
35 36 1 0
18 19 1 0
36 38 2 0
13 14 1 0
36 37 1 0
10 61 1 0
11 62 1 0
12 63 1 0
13 64 1 0
14 65 1 0
40 84 1 0
18 68 1 6
6 60 1 1
52 96 1 1
34 80 1 6
16 66 1 1
5 59 1 0
48 93 1 0
48 94 1 0
46 89 1 6
41 85 1 6
53 97 1 0
53 98 1 0
53 99 1 0
3 56 1 0
3 57 1 0
3 58 1 0
1 54 1 0
1 55 1 0
47 90 1 0
47 91 1 0
47 92 1 0
24 72 1 0
24 73 1 0
24 74 1 0
21 69 1 0
21 70 1 0
21 71 1 0
44 86 1 0
44 87 1 0
44 88 1 0
30 76 1 0
31 77 1 0
32 78 1 0
33 79 1 0
29 75 1 0
37 81 1 0
37 82 1 0
37 83 1 0
M END
3D SDF for NP0035443 (trigoxyphin D)
Mrv1652306202120533D
99105 0 0 0 0 999 V2000
0.5725 2.8885 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 3.1038 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 3.2206 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 3.3218 -0.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2897 4.6934 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 3.1553 -0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7953 3.6077 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 2.7907 -2.7856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3971 3.2985 -4.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 3.7326 -5.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 4.1808 -6.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 4.2038 -6.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0554 3.7792 -5.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 3.3306 -4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 2.8734 -2.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 2.4177 -1.2378 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2291 0.9420 -1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2248 -0.0052 -1.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8518 -0.2080 -3.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 0.4299 -4.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 0.1699 -5.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 1.0931 -3.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 -1.3965 -1.0931 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5766 -2.1611 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -1.2582 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 -0.5795 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 0.0297 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -0.6403 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 0.1598 2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 0.1458 4.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 -0.6704 5.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -1.4756 4.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 -1.4640 3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 -2.3292 -1.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4239 -3.4844 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 -4.7094 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8197 -5.7523 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 -4.9342 -2.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 -1.7208 -0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0607 -1.1589 0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3720 -2.7962 -0.6668 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2964 -2.6030 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 -3.0642 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -2.8516 2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 -3.5558 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -2.5335 -1.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5239 -3.1465 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -1.0039 -2.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7031 -0.6469 -1.6813 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2932 0.8319 -1.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5083 1.4397 -2.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 1.6917 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6133 1.7423 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 2.8529 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 2.7696 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 4.1841 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 2.4229 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 3.1490 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 4.8583 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 3.8286 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 3.7242 -4.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 4.5135 -7.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 4.5549 -7.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 3.7978 -6.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 3.0009 -3.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 2.5359 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 0.7236 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 0.4785 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 0.8277 -6.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -0.8703 -5.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 0.3884 -5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 -1.5336 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 -3.0311 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 -2.4981 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 0.8000 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 0.7707 4.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 -0.6816 6.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 -2.1156 5.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 -2.1073 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 -2.6528 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -6.7186 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 -5.4970 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -5.8310 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2723 -1.8888 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -3.8334 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8807 -3.3433 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 -1.7812 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 -3.2927 3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 -2.9097 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -2.7489 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -4.2331 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 -2.9367 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 -0.6243 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 -0.6521 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 -0.9109 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 1.3014 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 2.6353 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 1.7484 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.9004 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
50 52 1 0 0 0 0
2 3 1 0 0 0 0
17 16 1 0 0 0 0
2 1 2 3 0 0 0
4 6 1 0 0 0 0
46 47 1 0 0 0 0
6 52 1 0 0 0 0
41 42 1 0 0 0 0
39 40 1 1 0 0 0
34 39 1 0 0 0 0
34 35 1 0 0 0 0
14 9 2 0 0 0 0
23 25 1 1 0 0 0
4 16 1 0 0 0 0
17 67 1 1 0 0 0
10 11 2 0 0 0 0
50 51 1 6 0 0 0
49 50 1 0 0 0 0
23 24 1 0 0 0 0
19 20 1 0 0 0 0
4 5 1 6 0 0 0
20 22 2 0 0 0 0
39 49 1 0 0 0 0
20 21 1 0 0 0 0
34 23 1 0 0 0 0
16 15 1 0 0 0 0
11 12 1 0 0 0 0
6 7 1 0 0 0 0
15 8 1 0 0 0 0
7 8 1 0 0 0 0
8 51 1 0 0 0 0
17 18 1 0 0 0 0
42 43 1 0 0 0 0
23 18 1 0 0 0 0
43 45 2 0 0 0 0
50 17 1 0 0 0 0
43 44 1 0 0 0 0
49 48 1 0 0 0 0
48 46 1 0 0 0 0
30 31 2 0 0 0 0
46 41 1 0 0 0 0
31 32 1 0 0 0 0
41 39 1 0 0 0 0
32 33 2 0 0 0 0
9 10 1 0 0 0 0
33 28 1 0 0 0 0
52 53 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
12 13 2 0 0 0 0
49 95 1 6 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 25 1 0 0 0 0
8 9 1 6 0 0 0
35 36 1 0 0 0 0
18 19 1 0 0 0 0
36 38 2 0 0 0 0
13 14 1 0 0 0 0
36 37 1 0 0 0 0
10 61 1 0 0 0 0
11 62 1 0 0 0 0
12 63 1 0 0 0 0
13 64 1 0 0 0 0
14 65 1 0 0 0 0
40 84 1 0 0 0 0
18 68 1 6 0 0 0
6 60 1 1 0 0 0
52 96 1 1 0 0 0
34 80 1 6 0 0 0
16 66 1 1 0 0 0
5 59 1 0 0 0 0
48 93 1 0 0 0 0
48 94 1 0 0 0 0
46 89 1 6 0 0 0
41 85 1 6 0 0 0
53 97 1 0 0 0 0
53 98 1 0 0 0 0
53 99 1 0 0 0 0
3 56 1 0 0 0 0
3 57 1 0 0 0 0
3 58 1 0 0 0 0
1 54 1 0 0 0 0
1 55 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
47 92 1 0 0 0 0
24 72 1 0 0 0 0
24 73 1 0 0 0 0
24 74 1 0 0 0 0
21 69 1 0 0 0 0
21 70 1 0 0 0 0
21 71 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
29 75 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035443
> <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@@](O[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/C40H46O13/c1-20(2)37(45)31-22(4)39-28-19-21(3)30(47-23(5)41)38(28,46)35(49-25(7)43)36(8,52-34(44)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(37)51-40(50-31,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37-,38+,39-,40-/m0/s1
> <INCHI_KEY>
XOZGQMROUGZWII-OXLMFOJISA-N
> <FORMULA>
C40H46O13
> <MOLECULAR_WEIGHT>
734.795
> <EXACT_MASS>
734.293841541
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
74.74202130922185
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,4S,5S,6R,7S,8R,9S,10R,11R,13S,15S,16R,18S)-5,7,9-tris(acetyloxy)-6,18-dihydroxy-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>
3.43
> <JCHEM_LOGP>
4.414017971999999
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.743163980111461
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.130982083482168
> <JCHEM_PKA_STRONGEST_BASIC>
-3.890777932283222
> <JCHEM_POLAR_SURFACE_AREA>
173.35
> <JCHEM_REFRACTIVITY>
182.90700000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.73e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6R,7S,8R,9S,10R,11R,13S,15S,16R,18S)-5,7,9-tris(acetyloxy)-6,18-dihydroxy-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 NP0035443 (trigoxyphin D)
RDKit 3D
99105 0 0 0 0 0 0 0 0999 V2000
0.5725 2.8885 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 3.1038 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 3.2206 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 3.3218 -0.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2897 4.6934 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 3.1553 -0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7953 3.6077 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 2.7907 -2.7856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3971 3.2985 -4.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 3.7326 -5.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 4.1808 -6.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 4.2038 -6.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0554 3.7792 -5.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 3.3306 -4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 2.8734 -2.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 2.4177 -1.2378 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2291 0.9420 -1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2248 -0.0052 -1.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8518 -0.2080 -3.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 0.4299 -4.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 0.1699 -5.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 1.0931 -3.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 -1.3965 -1.0931 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5766 -2.1611 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -1.2582 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 -0.5795 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 0.0297 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -0.6403 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 0.1598 2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 0.1458 4.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 -0.6704 5.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -1.4756 4.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 -1.4640 3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 -2.3292 -1.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4239 -3.4844 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 -4.7094 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8197 -5.7523 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 -4.9342 -2.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 -1.7208 -0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0607 -1.1589 0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3720 -2.7962 -0.6668 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2964 -2.6030 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 -3.0642 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -2.8516 2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 -3.5558 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -2.5335 -1.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5239 -3.1465 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -1.0039 -2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7031 -0.6469 -1.6813 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2932 0.8319 -1.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5083 1.4397 -2.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 1.6917 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6133 1.7423 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 2.8529 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 2.7696 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 4.1841 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 2.4229 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 3.1490 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 4.8583 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 3.8286 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 3.7242 -4.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 4.5135 -7.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 4.5549 -7.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 3.7978 -6.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 3.0009 -3.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 2.5359 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 0.7236 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 0.4785 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 0.8277 -6.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -0.8703 -5.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 0.3884 -5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 -1.5336 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 -3.0311 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 -2.4981 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 0.8000 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 0.7707 4.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 -0.6816 6.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 -2.1156 5.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 -2.1073 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 -2.6528 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -6.7186 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 -5.4970 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -5.8310 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2723 -1.8888 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -3.8334 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8807 -3.3433 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 -1.7812 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 -3.2927 3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 -2.9097 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -2.7489 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -4.2331 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 -2.9367 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 -0.6243 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 -0.6521 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 -0.9109 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 1.3014 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 2.6353 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 1.7484 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.9004 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
50 52 1 0
2 3 1 0
17 16 1 0
2 1 2 3
4 6 1 0
46 47 1 0
6 52 1 0
41 42 1 0
39 40 1 1
34 39 1 0
34 35 1 0
14 9 2 0
23 25 1 1
4 16 1 0
17 67 1 1
10 11 2 0
50 51 1 6
49 50 1 0
23 24 1 0
19 20 1 0
4 5 1 6
20 22 2 0
39 49 1 0
20 21 1 0
34 23 1 0
16 15 1 0
11 12 1 0
6 7 1 0
15 8 1 0
7 8 1 0
8 51 1 0
17 18 1 0
42 43 1 0
23 18 1 0
43 45 2 0
50 17 1 0
43 44 1 0
49 48 1 0
48 46 1 0
30 31 2 0
46 41 1 0
31 32 1 0
41 39 1 0
32 33 2 0
9 10 1 0
33 28 1 0
52 53 1 0
28 29 2 0
29 30 1 0
12 13 2 0
49 95 1 6
26 27 2 0
26 28 1 0
26 25 1 0
8 9 1 6
35 36 1 0
18 19 1 0
36 38 2 0
13 14 1 0
36 37 1 0
10 61 1 0
11 62 1 0
12 63 1 0
13 64 1 0
14 65 1 0
40 84 1 0
18 68 1 6
6 60 1 1
52 96 1 1
34 80 1 6
16 66 1 1
5 59 1 0
48 93 1 0
48 94 1 0
46 89 1 6
41 85 1 6
53 97 1 0
53 98 1 0
53 99 1 0
3 56 1 0
3 57 1 0
3 58 1 0
1 54 1 0
1 55 1 0
47 90 1 0
47 91 1 0
47 92 1 0
24 72 1 0
24 73 1 0
24 74 1 0
21 69 1 0
21 70 1 0
21 71 1 0
44 86 1 0
44 87 1 0
44 88 1 0
30 76 1 0
31 77 1 0
32 78 1 0
33 79 1 0
29 75 1 0
37 81 1 0
37 82 1 0
37 83 1 0
M END
PDB for NP0035443 (trigoxyphin D)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 0.573 2.889 2.302 0.00 0.00 C+0 HETATM 2 C UNK 0 1.390 3.104 1.254 0.00 0.00 C+0 HETATM 3 C UNK 0 2.876 3.221 1.510 0.00 0.00 C+0 HETATM 4 C UNK 0 0.941 3.322 -0.193 0.00 0.00 C+0 HETATM 5 O UNK 0 1.290 4.693 -0.474 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.571 3.155 -0.512 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.795 3.608 -1.863 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.078 2.791 -2.786 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.397 3.299 -4.185 0.00 0.00 C+0 HETATM 10 C UNK 0 0.603 3.733 -5.074 0.00 0.00 C+0 HETATM 11 C UNK 0 0.280 4.181 -6.357 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.048 4.204 -6.776 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.055 3.779 -5.913 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.733 3.331 -4.631 0.00 0.00 C+0 HETATM 15 O UNK 0 1.320 2.873 -2.553 0.00 0.00 O+0 HETATM 16 C UNK 0 1.655 2.418 -1.238 0.00 0.00 C+0 HETATM 17 C UNK 0 1.229 0.942 -1.070 0.00 0.00 C+0 HETATM 18 C UNK 0 2.225 -0.005 -1.801 0.00 0.00 C+0 HETATM 19 O UNK 0 1.852 -0.208 -3.179 0.00 0.00 O+0 HETATM 20 C UNK 0 2.575 0.430 -4.140 0.00 0.00 C+0 HETATM 21 C UNK 0 1.967 0.170 -5.484 0.00 0.00 C+0 HETATM 22 O UNK 0 3.583 1.093 -3.956 0.00 0.00 O+0 HETATM 23 C UNK 0 2.402 -1.397 -1.093 0.00 0.00 C+0 HETATM 24 C UNK 0 3.577 -2.161 -1.754 0.00 0.00 C+0 HETATM 25 O UNK 0 2.694 -1.258 0.339 0.00 0.00 O+0 HETATM 26 C UNK 0 3.768 -0.580 0.795 0.00 0.00 C+0 HETATM 27 O UNK 0 4.575 0.030 0.117 0.00 0.00 O+0 HETATM 28 C UNK 0 3.822 -0.640 2.281 0.00 0.00 C+0 HETATM 29 C UNK 0 4.765 0.160 2.941 0.00 0.00 C+0 HETATM 30 C UNK 0 4.849 0.146 4.334 0.00 0.00 C+0 HETATM 31 C UNK 0 3.996 -0.670 5.075 0.00 0.00 C+0 HETATM 32 C UNK 0 3.060 -1.476 4.426 0.00 0.00 C+0 HETATM 33 C UNK 0 2.973 -1.464 3.032 0.00 0.00 C+0 HETATM 34 C UNK 0 1.137 -2.329 -1.171 0.00 0.00 C+0 HETATM 35 O UNK 0 1.424 -3.484 -0.320 0.00 0.00 O+0 HETATM 36 C UNK 0 1.471 -4.709 -0.906 0.00 0.00 C+0 HETATM 37 C UNK 0 1.820 -5.752 0.110 0.00 0.00 C+0 HETATM 38 O UNK 0 1.241 -4.934 -2.084 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.220 -1.721 -0.675 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.061 -1.159 0.627 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.372 -2.796 -0.667 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.296 -2.603 0.430 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.887 -3.064 1.641 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.959 -2.852 2.665 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.790 -3.556 1.872 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.133 -2.534 -1.977 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.524 -3.147 -2.050 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.159 -1.004 -2.014 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.703 -0.647 -1.681 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.293 0.832 -1.451 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.508 1.440 -2.737 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.090 1.692 -0.408 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.613 1.742 -0.581 0.00 0.00 C+0 HETATM 54 H UNK 0 -0.507 2.853 2.218 0.00 0.00 H+0 HETATM 55 H UNK 0 0.967 2.770 3.308 0.00 0.00 H+0 HETATM 56 H UNK 0 3.257 4.184 1.157 0.00 0.00 H+0 HETATM 57 H UNK 0 3.422 2.423 1.001 0.00 0.00 H+0 HETATM 58 H UNK 0 3.119 3.149 2.576 0.00 0.00 H+0 HETATM 59 H UNK 0 1.015 4.858 -1.397 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.152 3.829 0.130 0.00 0.00 H+0 HETATM 61 H UNK 0 1.650 3.724 -4.774 0.00 0.00 H+0 HETATM 62 H UNK 0 1.068 4.513 -7.027 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.298 4.555 -7.773 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.093 3.798 -6.236 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.529 3.001 -3.966 0.00 0.00 H+0 HETATM 66 H UNK 0 2.740 2.536 -1.151 0.00 0.00 H+0 HETATM 67 H UNK 0 1.336 0.724 -0.003 0.00 0.00 H+0 HETATM 68 H UNK 0 3.206 0.479 -1.764 0.00 0.00 H+0 HETATM 69 H UNK 0 2.431 0.828 -6.224 0.00 0.00 H+0 HETATM 70 H UNK 0 2.138 -0.870 -5.771 0.00 0.00 H+0 HETATM 71 H UNK 0 0.896 0.388 -5.459 0.00 0.00 H+0 HETATM 72 H UNK 0 4.470 -1.534 -1.839 0.00 0.00 H+0 HETATM 73 H UNK 0 3.873 -3.031 -1.158 0.00 0.00 H+0 HETATM 74 H UNK 0 3.320 -2.498 -2.764 0.00 0.00 H+0 HETATM 75 H UNK 0 5.437 0.800 2.371 0.00 0.00 H+0 HETATM 76 H UNK 0 5.581 0.771 4.840 0.00 0.00 H+0 HETATM 77 H UNK 0 4.063 -0.682 6.161 0.00 0.00 H+0 HETATM 78 H UNK 0 2.399 -2.116 5.006 0.00 0.00 H+0 HETATM 79 H UNK 0 2.242 -2.107 2.550 0.00 0.00 H+0 HETATM 80 H UNK 0 1.006 -2.653 -2.211 0.00 0.00 H+0 HETATM 81 H UNK 0 1.937 -6.719 -0.388 0.00 0.00 H+0 HETATM 82 H UNK 0 2.766 -5.497 0.594 0.00 0.00 H+0 HETATM 83 H UNK 0 1.019 -5.831 0.849 0.00 0.00 H+0 HETATM 84 H UNK 0 0.272 -1.889 1.192 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.027 -3.833 -0.651 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.881 -3.343 2.344 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.123 -1.781 2.810 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.644 -3.293 3.615 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.540 -2.910 -2.821 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.193 -2.749 -1.279 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.472 -4.233 -1.927 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.981 -2.937 -3.022 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.464 -0.624 -2.995 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.871 -0.652 -1.272 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.242 -0.911 -2.644 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.900 1.301 0.596 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.040 2.635 -0.109 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.917 1.748 -1.631 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.085 0.900 -0.068 0.00 0.00 H+0 CONECT 1 2 54 55 CONECT 2 4 3 1 CONECT 3 2 56 57 58 CONECT 4 2 6 16 5 CONECT 5 4 59 CONECT 6 4 52 7 60 CONECT 7 6 8 CONECT 8 15 7 51 9 CONECT 9 14 10 8 CONECT 10 11 9 61 CONECT 11 10 12 62 CONECT 12 11 13 63 CONECT 13 12 14 64 CONECT 14 9 13 65 CONECT 15 16 8 CONECT 16 17 4 15 66 CONECT 17 16 67 18 50 CONECT 18 17 23 19 68 CONECT 19 20 18 CONECT 20 19 22 21 CONECT 21 20 69 70 71 CONECT 22 20 CONECT 23 25 24 34 18 CONECT 24 23 72 73 74 CONECT 25 23 26 CONECT 26 27 28 25 CONECT 27 26 CONECT 28 33 29 26 CONECT 29 28 30 75 CONECT 30 31 29 76 CONECT 31 30 32 77 CONECT 32 31 33 78 CONECT 33 32 28 79 CONECT 34 39 35 23 80 CONECT 35 34 36 CONECT 36 35 38 37 CONECT 37 36 81 82 83 CONECT 38 36 CONECT 39 40 34 49 41 CONECT 40 39 84 CONECT 41 42 46 39 85 CONECT 42 41 43 CONECT 43 42 45 44 CONECT 44 43 86 87 88 CONECT 45 43 CONECT 46 47 48 41 89 CONECT 47 46 90 91 92 CONECT 48 49 46 93 94 CONECT 49 50 39 48 95 CONECT 50 52 51 49 17 CONECT 51 50 8 CONECT 52 50 6 53 96 CONECT 53 52 97 98 99 CONECT 54 1 CONECT 55 1 CONECT 56 3 CONECT 57 3 CONECT 58 3 CONECT 59 5 CONECT 60 6 CONECT 61 10 CONECT 62 11 CONECT 63 12 CONECT 64 13 CONECT 65 14 CONECT 66 16 CONECT 67 17 CONECT 68 18 CONECT 69 21 CONECT 70 21 CONECT 71 21 CONECT 72 24 CONECT 73 24 CONECT 74 24 CONECT 75 29 CONECT 76 30 CONECT 77 31 CONECT 78 32 CONECT 79 33 CONECT 80 34 CONECT 81 37 CONECT 82 37 CONECT 83 37 CONECT 84 40 CONECT 85 41 CONECT 86 44 CONECT 87 44 CONECT 88 44 CONECT 89 46 CONECT 90 47 CONECT 91 47 CONECT 92 47 CONECT 93 48 CONECT 94 48 CONECT 95 49 CONECT 96 52 CONECT 97 53 CONECT 98 53 CONECT 99 53 MASTER 0 0 0 0 0 0 0 0 99 0 210 0 END SMILES for NP0035443 (trigoxyphin D)[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@@](O[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 NP0035443 (trigoxyphin D)InChI=1S/C40H46O13/c1-20(2)37(45)31-22(4)39-28-19-21(3)30(47-23(5)41)38(28,46)35(49-25(7)43)36(8,52-34(44)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(37)51-40(50-31,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37-,38+,39-,40-/m0/s1 3D Structure for NP0035443 (trigoxyphin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H46O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 734.7950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 734.29384 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,4S,5S,6R,7S,8R,9S,10R,11R,13S,15S,16R,18S)-5,7,9-tris(acetyloxy)-6,18-dihydroxy-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,10R,11R,13S,15S,16R,18S)-5,7,9-tris(acetyloxy)-6,18-dihydroxy-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@@](O[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/C40H46O13/c1-20(2)37(45)31-22(4)39-28-19-21(3)30(47-23(5)41)38(28,46)35(49-25(7)43)36(8,52-34(44)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(37)51-40(50-31,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37-,38+,39-,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XOZGQMROUGZWII-OXLMFOJISA-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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