Showing NP-Card for trigonosin F (NP0035816)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:09:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:07:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035816 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigonosin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigonosin F is found in Trigonostemon thyrsoideum. trigonosin F was first documented in 2011 (Li, S. -F., et al.). Based on a literature review very few articles have been published on ZINC263619538. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035816 (trigonosin F)
Mrv1652306202121093D
113122 0 0 0 0 999 V2000
-3.7361 2.2515 -3.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 1.9889 -1.9090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3248 0.5085 -1.5904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8585 0.5248 -0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7722 1.6319 -0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4988 1.0187 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 2.5912 -1.3360 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1923 2.6683 -2.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 3.5320 -2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 4.2091 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 3.4943 -3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 3.0804 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 2.6251 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 1.8519 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 1.2314 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5984 0.8340 -0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5031 1.1583 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2786 1.7710 1.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8519 0.6517 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0826 -0.0849 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3689 -0.5399 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4284 -0.2635 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2067 0.4673 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9227 0.9238 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 0.0047 -0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4359 -1.1360 -1.2924 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3284 -2.4417 -0.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9264 -2.0493 0.9297 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3795 -1.9600 1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6640 -3.2544 1.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0519 -4.4648 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9350 -4.4565 2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6235 -3.5333 3.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0386 -2.3067 3.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7632 -2.0050 3.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 -2.3922 2.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 -2.0269 2.5528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5897 -0.6794 1.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9704 0.3791 2.8037 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1566 1.1428 2.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 1.8681 2.5182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6515 2.7492 3.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9025 4.1216 3.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 2.4905 1.1645 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3391 3.0605 1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 -0.8564 0.5431 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7851 -1.3600 1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7595 -2.4198 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 -0.6990 1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3248 0.1259 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 1.8066 -4.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 3.3272 -3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 1.8230 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 2.3810 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 0.1049 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -0.0326 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 0.9269 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 1.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 3.6084 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 3.7527 -4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 3.0240 -4.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 2.8629 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 1.5608 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1665 1.9791 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2718 -0.3141 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5444 -1.1114 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4286 -0.6192 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0326 0.6818 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7604 1.4924 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 0.3439 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 -1.1333 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3125 -2.9269 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6428 -3.1356 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 -2.7632 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 -1.5846 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 -1.2284 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 -5.3795 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 -4.3060 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 -4.6884 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -4.2403 3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 -4.4086 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 -4.1462 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1442 -4.8931 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3913 -5.4137 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6161 -3.7694 3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5724 -1.5830 4.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3159 -1.0414 3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -1.9259 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 -0.3994 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 0.0841 3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 2.6472 4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 2.4661 4.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 4.4213 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 3.3210 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 3.7259 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 -1.7102 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 -2.3371 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 -3.4576 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 -1.8387 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 -0.9240 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 0.5755 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 -0.4910 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 0.9475 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0 0 0 0
52 53 1 0 0 0 0
19 20 2 0 0 0 0
49 50 1 1 0 0 0
58 25 1 0 0 0 0
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20 21 1 0 0 0 0
33 30 1 0 0 0 0
25 26 1 0 0 0 0
30 31 1 0 0 0 0
21 22 2 0 0 0 0
30 29 1 0 0 0 0
4 3 1 0 0 0 0
44 37 1 0 0 0 0
3 2 1 0 0 0 0
37 38 1 1 0 0 0
2 7 1 0 0 0 0
38 39 2 0 0 0 0
7 5 1 0 0 0 0
39 40 1 0 0 0 0
54 46 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
22 23 1 0 0 0 0
42 43 2 0 0 0 0
43 38 1 0 0 0 0
55 37 1 0 0 0 0
26 27 1 0 0 0 0
8 9 1 0 0 0 0
23 24 2 0 0 0 0
9 11 1 0 0 0 0
24 19 1 0 0 0 0
11 12 2 0 0 0 0
17 19 1 0 0 0 0
12 13 1 0 0 0 0
54 56 1 0 0 0 0
13 14 2 0 0 0 0
46 45 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
45 33 1 0 0 0 0
50 51 1 0 0 0 0
33 35 1 0 0 0 0
30 32 1 1 0 0 0
35 56 1 0 0 0 0
29 28 1 0 0 0 0
17 16 1 0 0 0 0
9 10 2 0 0 0 0
15 25 1 0 0 0 0
35 36 1 0 0 0 0
25 79 1 1 0 0 0
4 54 1 0 0 0 0
58 59 1 0 0 0 0
56 57 1 0 0 0 0
28 84 1 1 0 0 0
36 37 1 0 0 0 0
27 28 1 0 0 0 0
33 34 1 1 0 0 0
26 80 1 0 0 0 0
26 81 1 0 0 0 0
27 82 1 0 0 0 0
27 83 1 0 0 0 0
58110 1 6 0 0 0
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22 76 1 0 0 0 0
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24 78 1 0 0 0 0
47100 1 1 0 0 0
52104 1 6 0 0 0
3 64 1 0 0 0 0
3 65 1 0 0 0 0
2 63 1 1 0 0 0
7 68 1 1 0 0 0
45 98 1 1 0 0 0
35 92 1 6 0 0 0
56106 1 6 0 0 0
57107 1 0 0 0 0
57108 1 0 0 0 0
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1 60 1 0 0 0 0
1 61 1 0 0 0 0
1 62 1 0 0 0 0
6 67 1 0 0 0 0
53105 1 0 0 0 0
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50102 1 0 0 0 0
31 87 1 0 0 0 0
31 88 1 0 0 0 0
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29 85 1 0 0 0 0
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51103 1 0 0 0 0
32 90 1 0 0 0 0
59111 1 0 0 0 0
59112 1 0 0 0 0
59113 1 0 0 0 0
34 91 1 0 0 0 0
M END
3D MOL for NP0035816 (trigonosin F)
RDKit 3D
113122 0 0 0 0 0 0 0 0999 V2000
-3.7361 2.2515 -3.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 1.9889 -1.9090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3248 0.5085 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 0.5248 -0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7722 1.6319 -0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4988 1.0187 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 2.5912 -1.3360 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1923 2.6683 -2.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 3.5320 -2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 4.2091 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 3.4943 -3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 3.0804 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 2.6251 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 1.8519 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 1.2314 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5984 0.8340 -0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5031 1.1583 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2786 1.7710 1.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8519 0.6517 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0826 -0.0849 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3689 -0.5399 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4284 -0.2635 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2067 0.4673 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9227 0.9238 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 0.0047 -0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4359 -1.1360 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 -2.4417 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 -2.0493 0.9297 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3795 -1.9600 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 -3.2544 1.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0519 -4.4648 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 -3.5346 2.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 -3.1957 1.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1685 -4.4100 2.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 -3.2909 0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1333 -3.6118 0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9129 1.8681 2.5182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6515 2.7492 3.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 4.1216 3.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3391 3.0605 1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7851 -1.3600 1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6786 -0.6990 1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3248 0.1259 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7676 3.3272 -3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 1.8230 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 2.3810 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7341 0.9269 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 1.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 3.6084 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 3.7527 -4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 3.0240 -4.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 2.8629 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7604 1.4924 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5505 -5.3795 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 -4.3060 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 -4.6884 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -4.2403 3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9360 -1.9259 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3296 0.5755 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 -0.4910 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 0.9475 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
4 66 1 1
46 47 1 0
47 48 1 0
49 48 1 0
17 18 2 0
54 55 1 1
5 52 1 0
45 44 1 0
28 58 1 0
2 1 1 0
47 49 1 0
7 8 1 0
52 49 1 0
5 6 1 6
5 4 1 0
52 53 1 0
19 20 2 0
49 50 1 1
58 25 1 0
46 99 1 6
20 21 1 0
33 30 1 0
25 26 1 0
30 31 1 0
21 22 2 0
30 29 1 0
4 3 1 0
44 37 1 0
3 2 1 0
37 38 1 1
2 7 1 0
38 39 2 0
7 5 1 0
39 40 1 0
54 46 1 0
40 41 2 0
41 42 1 0
22 23 1 0
42 43 2 0
43 38 1 0
55 37 1 0
26 27 1 0
8 9 1 0
23 24 2 0
9 11 1 0
24 19 1 0
11 12 2 0
17 19 1 0
12 13 1 0
54 56 1 0
13 14 2 0
46 45 1 0
14 15 1 0
15 16 1 0
45 33 1 0
50 51 1 0
33 35 1 0
30 32 1 1
35 56 1 0
29 28 1 0
17 16 1 0
9 10 2 0
15 25 1 0
35 36 1 0
25 79 1 1
4 54 1 0
58 59 1 0
56 57 1 0
28 84 1 1
36 37 1 0
27 28 1 0
33 34 1 1
26 80 1 0
26 81 1 0
27 82 1 0
27 83 1 0
58110 1 6
20 74 1 0
21 75 1 0
22 76 1 0
23 77 1 0
24 78 1 0
47100 1 1
52104 1 6
3 64 1 0
3 65 1 0
2 63 1 1
7 68 1 1
45 98 1 1
35 92 1 6
56106 1 6
57107 1 0
57108 1 0
57109 1 0
1 60 1 0
1 61 1 0
1 62 1 0
6 67 1 0
53105 1 0
50101 1 0
50102 1 0
31 87 1 0
31 88 1 0
31 89 1 0
29 85 1 0
29 86 1 0
39 93 1 0
40 94 1 0
41 95 1 0
42 96 1 0
43 97 1 0
11 69 1 0
12 70 1 0
13 71 1 0
14 72 1 0
15 73 1 1
51103 1 0
32 90 1 0
59111 1 0
59112 1 0
59113 1 0
34 91 1 0
M END
3D SDF for NP0035816 (trigonosin F)
Mrv1652306202121093D
113122 0 0 0 0 999 V2000
-3.7361 2.2515 -3.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 1.9889 -1.9090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3248 0.5085 -1.5904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8585 0.5248 -0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7722 1.6319 -0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4988 1.0187 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 2.5912 -1.3360 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1923 2.6683 -2.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 3.5320 -2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 4.2091 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 3.4943 -3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 3.0804 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 2.6251 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 1.8519 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 1.2314 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5984 0.8340 -0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5031 1.1583 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2786 1.7710 1.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8519 0.6517 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0826 -0.0849 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3689 -0.5399 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4284 -0.2635 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2067 0.4673 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9227 0.9238 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 0.0047 -0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4359 -1.1360 -1.2924 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3284 -2.4417 -0.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9264 -2.0493 0.9297 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3795 -1.9600 1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6640 -3.2544 1.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0519 -4.4648 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 -3.5346 2.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 -3.1957 1.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1685 -4.4100 2.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 -3.2909 0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1333 -3.6118 0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 -2.5595 1.7559 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0479 -2.9234 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 -4.1549 1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9350 -4.4565 2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6235 -3.5333 3.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0386 -2.3067 3.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7632 -2.0050 3.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 -2.3922 2.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 -2.0269 2.5528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5897 -0.6794 1.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9704 0.3791 2.8037 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1566 1.1428 2.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 1.8681 2.5182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6515 2.7492 3.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9025 4.1216 3.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 2.4905 1.1645 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3391 3.0605 1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 -0.8564 0.5431 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7851 -1.3600 1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9138 -2.0048 -0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7595 -2.4198 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 -0.6990 1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3248 0.1259 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 1.8066 -4.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 3.3272 -3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 1.8230 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 2.3810 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 0.1049 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -0.0326 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 0.9269 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 1.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 3.6084 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 3.7527 -4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 3.0240 -4.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 2.8629 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 1.5608 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1665 1.9791 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2718 -0.3141 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5444 -1.1114 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4286 -0.6192 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0326 0.6818 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7604 1.4924 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 0.3439 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 -1.1333 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 -1.0474 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 -2.9269 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6428 -3.1356 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 -2.7632 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 -1.5846 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 -1.2284 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 -5.3795 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 -4.3060 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 -4.6884 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -4.2403 3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 -4.4086 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 -4.1462 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1442 -4.8931 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3913 -5.4137 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6161 -3.7694 3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5724 -1.5830 4.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3159 -1.0414 3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -1.9259 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 -0.3994 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 0.0841 3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 2.6472 4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 2.4661 4.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 4.4213 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 3.3210 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 3.7259 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 -1.7102 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 -2.3371 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 -3.4576 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 -1.8387 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 -0.9240 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 0.5755 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 -0.4910 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 0.9475 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
4 66 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 0 0 0 0
17 18 2 0 0 0 0
54 55 1 1 0 0 0
5 52 1 0 0 0 0
45 44 1 0 0 0 0
28 58 1 0 0 0 0
2 1 1 0 0 0 0
47 49 1 0 0 0 0
7 8 1 0 0 0 0
52 49 1 0 0 0 0
5 6 1 6 0 0 0
5 4 1 0 0 0 0
52 53 1 0 0 0 0
19 20 2 0 0 0 0
49 50 1 1 0 0 0
58 25 1 0 0 0 0
46 99 1 6 0 0 0
20 21 1 0 0 0 0
33 30 1 0 0 0 0
25 26 1 0 0 0 0
30 31 1 0 0 0 0
21 22 2 0 0 0 0
30 29 1 0 0 0 0
4 3 1 0 0 0 0
44 37 1 0 0 0 0
3 2 1 0 0 0 0
37 38 1 1 0 0 0
2 7 1 0 0 0 0
38 39 2 0 0 0 0
7 5 1 0 0 0 0
39 40 1 0 0 0 0
54 46 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
22 23 1 0 0 0 0
42 43 2 0 0 0 0
43 38 1 0 0 0 0
55 37 1 0 0 0 0
26 27 1 0 0 0 0
8 9 1 0 0 0 0
23 24 2 0 0 0 0
9 11 1 0 0 0 0
24 19 1 0 0 0 0
11 12 2 0 0 0 0
17 19 1 0 0 0 0
12 13 1 0 0 0 0
54 56 1 0 0 0 0
13 14 2 0 0 0 0
46 45 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
45 33 1 0 0 0 0
50 51 1 0 0 0 0
33 35 1 0 0 0 0
30 32 1 1 0 0 0
35 56 1 0 0 0 0
29 28 1 0 0 0 0
17 16 1 0 0 0 0
9 10 2 0 0 0 0
15 25 1 0 0 0 0
35 36 1 0 0 0 0
25 79 1 1 0 0 0
4 54 1 0 0 0 0
58 59 1 0 0 0 0
56 57 1 0 0 0 0
28 84 1 1 0 0 0
36 37 1 0 0 0 0
27 28 1 0 0 0 0
33 34 1 1 0 0 0
26 80 1 0 0 0 0
26 81 1 0 0 0 0
27 82 1 0 0 0 0
27 83 1 0 0 0 0
58110 1 6 0 0 0
20 74 1 0 0 0 0
21 75 1 0 0 0 0
22 76 1 0 0 0 0
23 77 1 0 0 0 0
24 78 1 0 0 0 0
47100 1 1 0 0 0
52104 1 6 0 0 0
3 64 1 0 0 0 0
3 65 1 0 0 0 0
2 63 1 1 0 0 0
7 68 1 1 0 0 0
45 98 1 1 0 0 0
35 92 1 6 0 0 0
56106 1 6 0 0 0
57107 1 0 0 0 0
57108 1 0 0 0 0
57109 1 0 0 0 0
1 60 1 0 0 0 0
1 61 1 0 0 0 0
1 62 1 0 0 0 0
6 67 1 0 0 0 0
53105 1 0 0 0 0
50101 1 0 0 0 0
50102 1 0 0 0 0
31 87 1 0 0 0 0
31 88 1 0 0 0 0
31 89 1 0 0 0 0
29 85 1 0 0 0 0
29 86 1 0 0 0 0
39 93 1 0 0 0 0
40 94 1 0 0 0 0
41 95 1 0 0 0 0
42 96 1 0 0 0 0
43 97 1 0 0 0 0
11 69 1 0 0 0 0
12 70 1 0 0 0 0
13 71 1 0 0 0 0
14 72 1 0 0 0 0
15 73 1 1 0 0 0
51103 1 0 0 0 0
32 90 1 0 0 0 0
59111 1 0 0 0 0
59112 1 0 0 0 0
59113 1 0 0 0 0
34 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035816
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]5([H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]35O[H])[C@]4([H])C([H])([H])[H])[C@@]1(O[H])[C@]2([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11+,18-12-/t24-,25-,26+,28+,30-,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1
> <INCHI_KEY>
ZDIWBBJUVBDSOV-SWXHJXAZSA-N
> <FORMULA>
C46H54O13
> <MOLECULAR_WEIGHT>
814.925
> <EXACT_MASS>
814.356441799
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
86.09909841157673
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16E,18S,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate
> <ALOGPS_LOGP>
3.49
> <JCHEM_LOGP>
4.774884222999999
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.427922051306396
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74655804046198
> <JCHEM_PKA_STRONGEST_BASIC>
-3.149410770404497
> <JCHEM_POLAR_SURFACE_AREA>
193.97
> <JCHEM_REFRACTIVITY>
210.3879
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.46e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16E,18S,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035816 (trigonosin F)
RDKit 3D
113122 0 0 0 0 0 0 0 0999 V2000
-3.7361 2.2515 -3.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 1.9889 -1.9090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3248 0.5085 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 0.5248 -0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7722 1.6319 -0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4988 1.0187 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 2.5912 -1.3360 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1923 2.6683 -2.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 3.5320 -2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 4.2091 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 3.4943 -3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 3.0804 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 2.6251 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 1.8519 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 1.2314 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5984 0.8340 -0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5031 1.1583 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2786 1.7710 1.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8519 0.6517 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0826 -0.0849 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3689 -0.5399 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4284 -0.2635 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2067 0.4673 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9227 0.9238 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 0.0047 -0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4359 -1.1360 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 -2.4417 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 -2.0493 0.9297 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3795 -1.9600 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 -3.2544 1.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0519 -4.4648 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 -3.5346 2.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 -3.1957 1.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1685 -4.4100 2.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 -3.2909 0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1333 -3.6118 0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 -2.5595 1.7559 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0479 -2.9234 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 -4.1549 1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9350 -4.4565 2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6235 -3.5333 3.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0386 -2.3067 3.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7632 -2.0050 3.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 -2.3922 2.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 -2.0269 2.5528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5897 -0.6794 1.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9704 0.3791 2.8037 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1566 1.1428 2.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 1.8681 2.5182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6515 2.7492 3.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 4.1216 3.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 2.4905 1.1645 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3391 3.0605 1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 -0.8564 0.5431 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7851 -1.3600 1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9138 -2.0048 -0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7595 -2.4198 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 -0.6990 1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3248 0.1259 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 1.8066 -4.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 3.3272 -3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 1.8230 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 2.3810 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 0.1049 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -0.0326 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 0.9269 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 1.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 3.6084 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 3.7527 -4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 3.0240 -4.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 2.8629 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 1.5608 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1665 1.9791 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2718 -0.3141 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5444 -1.1114 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4286 -0.6192 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0326 0.6818 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7604 1.4924 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 0.3439 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 -1.1333 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 -1.0474 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 -2.9269 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6428 -3.1356 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 -2.7632 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 -1.5846 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 -1.2284 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 -5.3795 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 -4.3060 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 -4.6884 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -4.2403 3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 -4.4086 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 -4.1462 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1442 -4.8931 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3913 -5.4137 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6161 -3.7694 3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5724 -1.5830 4.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3159 -1.0414 3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -1.9259 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 -0.3994 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 0.0841 3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 2.6472 4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 2.4661 4.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 4.4213 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 3.3210 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 3.7259 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 -1.7102 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 -2.3371 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 -3.4576 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 -1.8387 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 -0.9240 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 0.5755 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 -0.4910 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 0.9475 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
4 66 1 1
46 47 1 0
47 48 1 0
49 48 1 0
17 18 2 0
54 55 1 1
5 52 1 0
45 44 1 0
28 58 1 0
2 1 1 0
47 49 1 0
7 8 1 0
52 49 1 0
5 6 1 6
5 4 1 0
52 53 1 0
19 20 2 0
49 50 1 1
58 25 1 0
46 99 1 6
20 21 1 0
33 30 1 0
25 26 1 0
30 31 1 0
21 22 2 0
30 29 1 0
4 3 1 0
44 37 1 0
3 2 1 0
37 38 1 1
2 7 1 0
38 39 2 0
7 5 1 0
39 40 1 0
54 46 1 0
40 41 2 0
41 42 1 0
22 23 1 0
42 43 2 0
43 38 1 0
55 37 1 0
26 27 1 0
8 9 1 0
23 24 2 0
9 11 1 0
24 19 1 0
11 12 2 0
17 19 1 0
12 13 1 0
54 56 1 0
13 14 2 0
46 45 1 0
14 15 1 0
15 16 1 0
45 33 1 0
50 51 1 0
33 35 1 0
30 32 1 1
35 56 1 0
29 28 1 0
17 16 1 0
9 10 2 0
15 25 1 0
35 36 1 0
25 79 1 1
4 54 1 0
58 59 1 0
56 57 1 0
28 84 1 1
36 37 1 0
27 28 1 0
33 34 1 1
26 80 1 0
26 81 1 0
27 82 1 0
27 83 1 0
58110 1 6
20 74 1 0
21 75 1 0
22 76 1 0
23 77 1 0
24 78 1 0
47100 1 1
52104 1 6
3 64 1 0
3 65 1 0
2 63 1 1
7 68 1 1
45 98 1 1
35 92 1 6
56106 1 6
57107 1 0
57108 1 0
57109 1 0
1 60 1 0
1 61 1 0
1 62 1 0
6 67 1 0
53105 1 0
50101 1 0
50102 1 0
31 87 1 0
31 88 1 0
31 89 1 0
29 85 1 0
29 86 1 0
39 93 1 0
40 94 1 0
41 95 1 0
42 96 1 0
43 97 1 0
11 69 1 0
12 70 1 0
13 71 1 0
14 72 1 0
15 73 1 1
51103 1 0
32 90 1 0
59111 1 0
59112 1 0
59113 1 0
34 91 1 0
M END
PDB for NP0035816 (trigonosin F)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -3.736 2.252 -3.386 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.482 1.989 -1.909 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.325 0.508 -1.590 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.858 0.525 -0.131 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.772 1.632 -0.134 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.499 1.019 -0.415 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.187 2.591 -1.336 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.192 2.668 -2.374 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.181 3.532 -2.132 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.040 4.209 -1.125 0.00 0.00 O+0 HETATM 11 C UNK 0 0.756 3.494 -3.266 0.00 0.00 C+0 HETATM 12 C UNK 0 2.027 3.080 -3.145 0.00 0.00 C+0 HETATM 13 C UNK 0 2.639 2.625 -1.920 0.00 0.00 C+0 HETATM 14 C UNK 0 3.735 1.852 -1.886 0.00 0.00 C+0 HETATM 15 C UNK 0 4.238 1.231 -0.602 0.00 0.00 C+0 HETATM 16 O UNK 0 5.598 0.834 -0.833 0.00 0.00 O+0 HETATM 17 C UNK 0 6.503 1.158 0.120 0.00 0.00 C+0 HETATM 18 O UNK 0 6.279 1.771 1.151 0.00 0.00 O+0 HETATM 19 C UNK 0 7.852 0.652 -0.254 0.00 0.00 C+0 HETATM 20 C UNK 0 8.083 -0.085 -1.424 0.00 0.00 C+0 HETATM 21 C UNK 0 9.369 -0.540 -1.725 0.00 0.00 C+0 HETATM 22 C UNK 0 10.428 -0.264 -0.862 0.00 0.00 C+0 HETATM 23 C UNK 0 10.207 0.467 0.305 0.00 0.00 C+0 HETATM 24 C UNK 0 8.923 0.924 0.609 0.00 0.00 C+0 HETATM 25 C UNK 0 3.365 0.005 -0.259 0.00 0.00 C+0 HETATM 26 C UNK 0 3.436 -1.136 -1.292 0.00 0.00 C+0 HETATM 27 C UNK 0 3.328 -2.442 -0.502 0.00 0.00 C+0 HETATM 28 C UNK 0 2.926 -2.049 0.930 0.00 0.00 C+0 HETATM 29 C UNK 0 1.379 -1.960 1.096 0.00 0.00 C+0 HETATM 30 C UNK 0 0.664 -3.254 1.545 0.00 0.00 C+0 HETATM 31 C UNK 0 1.052 -4.465 0.676 0.00 0.00 C+0 HETATM 32 O UNK 0 1.205 -3.535 2.862 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.904 -3.196 1.738 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.169 -4.410 2.536 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.799 -3.291 0.490 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.133 -3.612 0.946 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.658 -2.559 1.756 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.048 -2.923 2.255 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.658 -4.155 1.962 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.935 -4.457 2.444 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.624 -3.533 3.228 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.039 -2.307 3.531 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.763 -2.005 3.049 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.841 -2.392 2.918 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.491 -2.027 2.553 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.590 -0.679 1.796 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.970 0.379 2.804 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.157 1.143 2.601 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.913 1.868 2.518 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.652 2.749 3.722 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.903 4.122 3.439 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.665 2.490 1.165 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.339 3.061 1.201 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.517 -0.856 0.543 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.785 -1.360 1.005 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.914 -2.005 -0.369 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.760 -2.420 -1.595 0.00 0.00 C+0 HETATM 58 C UNK 0 3.679 -0.699 1.070 0.00 0.00 C+0 HETATM 59 C UNK 0 3.325 0.126 2.301 0.00 0.00 C+0 HETATM 60 H UNK 0 -2.963 1.807 -4.021 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.768 3.327 -3.587 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.697 1.823 -3.689 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.334 2.381 -1.336 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.555 0.105 -2.251 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.265 -0.033 -1.726 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.734 0.927 0.400 0.00 0.00 H+0 HETATM 67 H UNK 0 0.167 1.607 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.433 3.608 -1.005 0.00 0.00 H+0 HETATM 69 H UNK 0 0.340 3.753 -4.232 0.00 0.00 H+0 HETATM 70 H UNK 0 2.634 3.024 -4.047 0.00 0.00 H+0 HETATM 71 H UNK 0 2.143 2.863 -0.981 0.00 0.00 H+0 HETATM 72 H UNK 0 4.237 1.561 -2.805 0.00 0.00 H+0 HETATM 73 H UNK 0 4.167 1.979 0.197 0.00 0.00 H+0 HETATM 74 H UNK 0 7.272 -0.314 -2.111 0.00 0.00 H+0 HETATM 75 H UNK 0 9.544 -1.111 -2.633 0.00 0.00 H+0 HETATM 76 H UNK 0 11.429 -0.619 -1.097 0.00 0.00 H+0 HETATM 77 H UNK 0 11.033 0.682 0.979 0.00 0.00 H+0 HETATM 78 H UNK 0 8.760 1.492 1.523 0.00 0.00 H+0 HETATM 79 H UNK 0 2.320 0.344 -0.212 0.00 0.00 H+0 HETATM 80 H UNK 0 4.364 -1.133 -1.873 0.00 0.00 H+0 HETATM 81 H UNK 0 2.608 -1.047 -2.006 0.00 0.00 H+0 HETATM 82 H UNK 0 4.313 -2.927 -0.480 0.00 0.00 H+0 HETATM 83 H UNK 0 2.643 -3.136 -0.991 0.00 0.00 H+0 HETATM 84 H UNK 0 3.335 -2.763 1.654 0.00 0.00 H+0 HETATM 85 H UNK 0 0.941 -1.585 0.170 0.00 0.00 H+0 HETATM 86 H UNK 0 1.195 -1.228 1.885 0.00 0.00 H+0 HETATM 87 H UNK 0 0.551 -5.380 1.012 0.00 0.00 H+0 HETATM 88 H UNK 0 0.795 -4.306 -0.375 0.00 0.00 H+0 HETATM 89 H UNK 0 2.121 -4.688 0.752 0.00 0.00 H+0 HETATM 90 H UNK 0 0.624 -4.240 3.222 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.131 -4.409 2.716 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.487 -4.146 -0.118 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.144 -4.893 1.350 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.391 -5.414 2.205 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.616 -3.769 3.601 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.572 -1.583 4.141 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.316 -1.041 3.291 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.936 -1.926 3.493 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.597 -0.399 1.458 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.744 0.084 3.824 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.610 2.647 4.046 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.290 2.466 4.566 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.142 4.421 2.906 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.378 3.321 1.094 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.283 3.726 0.477 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.928 -1.710 -0.735 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.834 -2.337 -1.409 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.561 -3.458 -1.889 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.502 -1.839 -2.481 0.00 0.00 H+0 HETATM 110 H UNK 0 4.753 -0.924 1.122 0.00 0.00 H+0 HETATM 111 H UNK 0 2.330 0.576 2.228 0.00 0.00 H+0 HETATM 112 H UNK 0 3.363 -0.491 3.204 0.00 0.00 H+0 HETATM 113 H UNK 0 4.035 0.948 2.432 0.00 0.00 H+0 CONECT 1 2 60 61 62 CONECT 2 1 3 7 63 CONECT 3 4 2 64 65 CONECT 4 66 5 3 54 CONECT 5 52 6 4 7 CONECT 6 5 67 CONECT 7 8 2 5 68 CONECT 8 7 9 CONECT 9 8 11 10 CONECT 10 9 CONECT 11 9 12 69 CONECT 12 11 13 70 CONECT 13 12 14 71 CONECT 14 13 15 72 CONECT 15 14 16 25 73 CONECT 16 15 17 CONECT 17 18 19 16 CONECT 18 17 CONECT 19 20 24 17 CONECT 20 19 21 74 CONECT 21 20 22 75 CONECT 22 21 23 76 CONECT 23 22 24 77 CONECT 24 23 19 78 CONECT 25 58 26 15 79 CONECT 26 25 27 80 81 CONECT 27 26 28 82 83 CONECT 28 58 29 84 27 CONECT 29 30 28 85 86 CONECT 30 33 31 29 32 CONECT 31 30 87 88 89 CONECT 32 30 90 CONECT 33 30 45 35 34 CONECT 34 33 91 CONECT 35 33 56 36 92 CONECT 36 35 37 CONECT 37 44 38 55 36 CONECT 38 37 39 43 CONECT 39 38 40 93 CONECT 40 39 41 94 CONECT 41 40 42 95 CONECT 42 41 43 96 CONECT 43 42 38 97 CONECT 44 45 37 CONECT 45 44 46 33 98 CONECT 46 47 99 54 45 CONECT 47 46 48 49 100 CONECT 48 47 49 CONECT 49 48 47 52 50 CONECT 50 49 51 101 102 CONECT 51 50 103 CONECT 52 5 49 53 104 CONECT 53 52 105 CONECT 54 55 46 56 4 CONECT 55 54 37 CONECT 56 54 35 57 106 CONECT 57 56 107 108 109 CONECT 58 28 25 59 110 CONECT 59 58 111 112 113 CONECT 60 1 CONECT 61 1 CONECT 62 1 CONECT 63 2 CONECT 64 3 CONECT 65 3 CONECT 66 4 CONECT 67 6 CONECT 68 7 CONECT 69 11 CONECT 70 12 CONECT 71 13 CONECT 72 14 CONECT 73 15 CONECT 74 20 CONECT 75 21 CONECT 76 22 CONECT 77 23 CONECT 78 24 CONECT 79 25 CONECT 80 26 CONECT 81 26 CONECT 82 27 CONECT 83 27 CONECT 84 28 CONECT 85 29 CONECT 86 29 CONECT 87 31 CONECT 88 31 CONECT 89 31 CONECT 90 32 CONECT 91 34 CONECT 92 35 CONECT 93 39 CONECT 94 40 CONECT 95 41 CONECT 96 42 CONECT 97 43 CONECT 98 45 CONECT 99 46 CONECT 100 47 CONECT 101 50 CONECT 102 50 CONECT 103 51 CONECT 104 52 CONECT 105 53 CONECT 106 56 CONECT 107 57 CONECT 108 57 CONECT 109 57 CONECT 110 58 CONECT 111 59 CONECT 112 59 CONECT 113 59 MASTER 0 0 0 0 0 0 0 0 113 0 244 0 END SMILES for NP0035816 (trigonosin F)[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]5([H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]35O[H])[C@]4([H])C([H])([H])[H])[C@@]1(O[H])[C@]2([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0035816 (trigonosin F)InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11+,18-12-/t24-,25-,26+,28+,30-,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1 3D Structure for NP0035816 (trigonosin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H54O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 814.9250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 814.35644 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16E,18S,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16E,18S,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]5([H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]35O[H])[C@]4([H])C([H])([H])[H])[C@@]1(O[H])[C@]2([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11+,18-12-/t24-,25-,26+,28+,30-,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZDIWBBJUVBDSOV-SWXHJXAZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 125129084 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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