Showing NP-Card for trigoxyphin F (NP0035445)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:53:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035445 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigoxyphin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigoxyphin F is found in Trigonostemon xyphophylloides. trigoxyphin F was first documented in 2010 (Lin, B. -D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035445 (trigoxyphin F)
Mrv1652306202120533D
99105 0 0 0 0 999 V2000
-4.6832 1.3569 -3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 0.6356 -3.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 -0.0932 -4.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 0.5008 -2.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6360 1.4054 -1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 0.5862 -0.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2744 1.2152 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 2.3326 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 2.9329 2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 2.4307 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 1.3320 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 0.7316 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 -0.6884 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -0.8994 -1.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9501 -1.3677 -1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0139 -2.7031 -0.7272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1781 -2.4348 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 -3.0290 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -2.5054 2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -3.8879 0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -3.6458 -0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0859 -5.0457 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 -3.8431 -2.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 -4.2221 -3.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -4.3494 -3.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 -4.4202 -4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5279 -4.6096 -5.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 -4.7945 -6.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -4.7941 -7.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 -4.6129 -6.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 -4.4282 -4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -3.1075 -0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5924 -4.0250 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -4.7035 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -5.6217 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -4.5692 1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 -1.6656 -0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9414 -1.5564 -2.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 -1.3028 -0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1969 -0.5777 -1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 -1.3126 -2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5864 -0.4353 -3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -2.5138 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -0.3525 1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3235 0.5034 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 0.4787 0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0244 -0.6014 -0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2381 -0.1444 -0.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1195 0.4453 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 0.9546 -1.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1945 2.3983 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 0.8893 -3.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0693 2.1332 -3.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 1.8921 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 1.4326 -4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -0.0258 -5.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -1.1561 -4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 0.3300 -5.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 2.7384 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 3.7936 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2554 2.8982 3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2140 0.9420 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 -0.1215 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -1.6668 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 -1.5890 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 -3.2348 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -1.4124 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 -2.8470 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 -2.8779 3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -5.4356 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 -5.7764 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 -5.0268 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -4.6152 -5.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 -4.9405 -7.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 -4.9389 -8.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -4.6178 -6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -4.2992 -3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -3.1233 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 -5.0364 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -6.2481 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -6.2746 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -2.2955 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -2.1564 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0934 -1.0517 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3455 0.0822 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 0.2831 -3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 -0.9391 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0551 1.1178 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 -0.1274 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 1.1818 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 1.1335 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5149 1.0856 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 -1.0323 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0082 0.7195 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 2.4660 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 3.0180 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 2.8798 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7148 0.1406 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 2.6923 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0 0 0 0
39 40 1 0 0 0 0
37 38 1 6 0 0 0
4 52 1 0 0 0 0
32 33 1 0 0 0 0
52 50 1 0 0 0 0
21 23 1 6 0 0 0
32 37 1 0 0 0 0
15 65 1 6 0 0 0
7 8 2 0 0 0 0
21 22 1 0 0 0 0
37 47 1 0 0 0 0
17 18 1 0 0 0 0
47 48 1 0 0 0 0
18 20 2 0 0 0 0
9 10 2 0 0 0 0
18 19 1 0 0 0 0
32 21 1 0 0 0 0
40 41 1 0 0 0 0
41 43 2 0 0 0 0
15 16 1 0 0 0 0
41 42 1 0 0 0 0
47 46 1 0 0 0 0
46 44 1 0 0 0 0
28 29 2 0 0 0 0
44 39 1 0 0 0 0
29 30 1 0 0 0 0
39 37 1 0 0 0 0
30 31 2 0 0 0 0
21 16 1 0 0 0 0
31 26 1 0 0 0 0
50 51 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
48 15 1 0 0 0 0
47 93 1 1 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 23 1 0 0 0 0
10 11 1 0 0 0 0
33 34 1 0 0 0 0
16 17 1 0 0 0 0
34 36 2 0 0 0 0
8 9 1 0 0 0 0
34 35 1 0 0 0 0
4 14 1 0 0 0 0
4 2 1 6 0 0 0
11 12 2 0 0 0 0
2 3 1 0 0 0 0
12 7 1 0 0 0 0
2 1 2 3 0 0 0
14 13 1 0 0 0 0
13 6 1 0 0 0 0
6 5 1 0 0 0 0
4 5 1 0 0 0 0
48 50 1 0 0 0 0
48 49 1 1 0 0 0
49 6 1 0 0 0 0
6 7 1 1 0 0 0
44 45 1 0 0 0 0
52 53 1 0 0 0 0
8 59 1 0 0 0 0
9 60 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
38 82 1 0 0 0 0
16 66 1 6 0 0 0
52 98 1 6 0 0 0
50 94 1 6 0 0 0
32 78 1 1 0 0 0
46 91 1 0 0 0 0
46 92 1 0 0 0 0
44 87 1 1 0 0 0
39 83 1 1 0 0 0
51 95 1 0 0 0 0
51 96 1 0 0 0 0
51 97 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
45 88 1 0 0 0 0
45 89 1 0 0 0 0
45 90 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
19 69 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
27 73 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
14 64 1 6 0 0 0
53 99 1 0 0 0 0
M END
3D MOL for NP0035445 (trigoxyphin F)
RDKit 3D
99105 0 0 0 0 0 0 0 0999 V2000
-4.6832 1.3569 -3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 0.6356 -3.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 -0.0932 -4.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 0.5008 -2.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6360 1.4054 -1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 0.5862 -0.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2744 1.2152 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 2.3326 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 2.9329 2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 2.4307 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 1.3320 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 0.7316 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 -0.6884 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -0.8994 -1.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9501 -1.3677 -1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0139 -2.7031 -0.7272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1781 -2.4348 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 -3.0290 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -2.5054 2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -3.8879 0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -3.6458 -0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0859 -5.0457 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 -3.8431 -2.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 -4.2221 -3.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -4.3494 -3.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 -4.4202 -4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5279 -4.6096 -5.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 -4.7945 -6.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -4.7941 -7.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 -4.6129 -6.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 -4.4282 -4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -3.1075 -0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5924 -4.0250 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -4.7035 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -5.6217 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -4.5692 1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 -1.6656 -0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9414 -1.5564 -2.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 -1.3028 -0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1969 -0.5777 -1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 -1.3126 -2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5864 -0.4353 -3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -2.5138 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -0.3525 1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3235 0.5034 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 0.4787 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 -0.6014 -0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2381 -0.1444 -0.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1195 0.4453 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 0.9546 -1.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1945 2.3983 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 0.8893 -3.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0693 2.1332 -3.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 1.8921 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 1.4326 -4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -0.0258 -5.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -1.1561 -4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 0.3300 -5.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 2.7384 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 3.7936 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2554 2.8982 3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2140 0.9420 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 -0.1215 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -1.6668 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 -1.5890 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 -3.2348 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -1.4124 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 -2.8470 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 -2.8779 3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -5.4356 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 -5.7764 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 -5.0268 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -4.6152 -5.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 -4.9405 -7.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 -4.9389 -8.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -4.6178 -6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -4.2992 -3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -3.1233 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 -5.0364 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -6.2481 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -6.2746 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -2.2955 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -2.1564 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0934 -1.0517 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3455 0.0822 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 0.2831 -3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 -0.9391 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0551 1.1178 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 -0.1274 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 1.1818 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 1.1335 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5149 1.0856 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 -1.0323 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0082 0.7195 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 2.4660 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 3.0180 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 2.8798 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7148 0.1406 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 2.6923 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0
39 40 1 0
37 38 1 6
4 52 1 0
32 33 1 0
52 50 1 0
21 23 1 6
32 37 1 0
15 65 1 6
7 8 2 0
21 22 1 0
37 47 1 0
17 18 1 0
47 48 1 0
18 20 2 0
9 10 2 0
18 19 1 0
32 21 1 0
40 41 1 0
41 43 2 0
15 16 1 0
41 42 1 0
47 46 1 0
46 44 1 0
28 29 2 0
44 39 1 0
29 30 1 0
39 37 1 0
30 31 2 0
21 16 1 0
31 26 1 0
50 51 1 0
26 27 2 0
27 28 1 0
48 15 1 0
47 93 1 1
24 25 2 0
24 26 1 0
24 23 1 0
10 11 1 0
33 34 1 0
16 17 1 0
34 36 2 0
8 9 1 0
34 35 1 0
4 14 1 0
4 2 1 6
11 12 2 0
2 3 1 0
12 7 1 0
2 1 2 3
14 13 1 0
13 6 1 0
6 5 1 0
4 5 1 0
48 50 1 0
48 49 1 1
49 6 1 0
6 7 1 1
44 45 1 0
52 53 1 0
8 59 1 0
9 60 1 0
10 61 1 0
11 62 1 0
12 63 1 0
38 82 1 0
16 66 1 6
52 98 1 6
50 94 1 6
32 78 1 1
46 91 1 0
46 92 1 0
44 87 1 1
39 83 1 1
51 95 1 0
51 96 1 0
51 97 1 0
3 56 1 0
3 57 1 0
3 58 1 0
1 54 1 0
1 55 1 0
45 88 1 0
45 89 1 0
45 90 1 0
22 70 1 0
22 71 1 0
22 72 1 0
19 67 1 0
19 68 1 0
19 69 1 0
42 84 1 0
42 85 1 0
42 86 1 0
28 74 1 0
29 75 1 0
30 76 1 0
31 77 1 0
27 73 1 0
35 79 1 0
35 80 1 0
35 81 1 0
14 64 1 6
53 99 1 0
M END
3D SDF for NP0035445 (trigoxyphin F)
Mrv1652306202120533D
99105 0 0 0 0 999 V2000
-4.6832 1.3569 -3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 0.6356 -3.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 -0.0932 -4.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 0.5008 -2.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6360 1.4054 -1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 0.5862 -0.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2744 1.2152 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 2.3326 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 2.9329 2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 2.4307 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 1.3320 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 0.7316 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 -0.6884 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -0.8994 -1.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9501 -1.3677 -1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0139 -2.7031 -0.7272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1781 -2.4348 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 -3.0290 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -2.5054 2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -3.8879 0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -3.6458 -0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0859 -5.0457 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 -3.8431 -2.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 -4.2221 -3.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -4.3494 -3.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 -4.4202 -4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5279 -4.6096 -5.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 -4.7945 -6.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -4.7941 -7.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 -4.6129 -6.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 -4.4282 -4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -3.1075 -0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5924 -4.0250 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -4.7035 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -5.6217 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -4.5692 1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 -1.6656 -0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9414 -1.5564 -2.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 -1.3028 -0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1969 -0.5777 -1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 -1.3126 -2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5864 -0.4353 -3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -2.5138 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -0.3525 1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3235 0.5034 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 0.4787 0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0244 -0.6014 -0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2381 -0.1444 -0.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1195 0.4453 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 0.9546 -1.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1945 2.3983 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 0.8893 -3.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0693 2.1332 -3.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 1.8921 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 1.4326 -4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -0.0258 -5.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -1.1561 -4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 0.3300 -5.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 2.7384 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 3.7936 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2554 2.8982 3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2140 0.9420 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 -0.1215 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -1.6668 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 -1.5890 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 -3.2348 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -1.4124 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 -2.8470 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 -2.8779 3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -5.4356 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 -5.7764 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 -5.0268 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -4.6152 -5.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 -4.9405 -7.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 -4.9389 -8.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -4.6178 -6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -4.2992 -3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -3.1233 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 -5.0364 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -6.2481 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -6.2746 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -2.2955 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -2.1564 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0934 -1.0517 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3455 0.0822 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 0.2831 -3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 -0.9391 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0551 1.1178 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 -0.1274 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 1.1818 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 1.1335 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5149 1.0856 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 -1.0323 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0082 0.7195 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 2.4660 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 3.0180 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 2.8798 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7148 0.1406 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 2.6923 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0 0 0 0
39 40 1 0 0 0 0
37 38 1 6 0 0 0
4 52 1 0 0 0 0
32 33 1 0 0 0 0
52 50 1 0 0 0 0
21 23 1 6 0 0 0
32 37 1 0 0 0 0
15 65 1 6 0 0 0
7 8 2 0 0 0 0
21 22 1 0 0 0 0
37 47 1 0 0 0 0
17 18 1 0 0 0 0
47 48 1 0 0 0 0
18 20 2 0 0 0 0
9 10 2 0 0 0 0
18 19 1 0 0 0 0
32 21 1 0 0 0 0
40 41 1 0 0 0 0
41 43 2 0 0 0 0
15 16 1 0 0 0 0
41 42 1 0 0 0 0
47 46 1 0 0 0 0
46 44 1 0 0 0 0
28 29 2 0 0 0 0
44 39 1 0 0 0 0
29 30 1 0 0 0 0
39 37 1 0 0 0 0
30 31 2 0 0 0 0
21 16 1 0 0 0 0
31 26 1 0 0 0 0
50 51 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
48 15 1 0 0 0 0
47 93 1 1 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 23 1 0 0 0 0
10 11 1 0 0 0 0
33 34 1 0 0 0 0
16 17 1 0 0 0 0
34 36 2 0 0 0 0
8 9 1 0 0 0 0
34 35 1 0 0 0 0
4 14 1 0 0 0 0
4 2 1 6 0 0 0
11 12 2 0 0 0 0
2 3 1 0 0 0 0
12 7 1 0 0 0 0
2 1 2 3 0 0 0
14 13 1 0 0 0 0
13 6 1 0 0 0 0
6 5 1 0 0 0 0
4 5 1 0 0 0 0
48 50 1 0 0 0 0
48 49 1 1 0 0 0
49 6 1 0 0 0 0
6 7 1 1 0 0 0
44 45 1 0 0 0 0
52 53 1 0 0 0 0
8 59 1 0 0 0 0
9 60 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
38 82 1 0 0 0 0
16 66 1 6 0 0 0
52 98 1 6 0 0 0
50 94 1 6 0 0 0
32 78 1 1 0 0 0
46 91 1 0 0 0 0
46 92 1 0 0 0 0
44 87 1 1 0 0 0
39 83 1 1 0 0 0
51 95 1 0 0 0 0
51 96 1 0 0 0 0
51 97 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
45 88 1 0 0 0 0
45 89 1 0 0 0 0
45 90 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
19 69 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
27 73 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
14 64 1 6 0 0 0
53 99 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035445
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]23O[C@@]4(O[C@]([H])([C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]32[H])[C@]1(O4)C(=C([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C40H46O13/c1-20(2)38-30(44)22(4)39-28-19-21(3)31(47-23(5)41)37(28,46)35(49-25(7)43)36(8,51-34(45)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(38)50-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,44,46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37+,38-,39-,40+/m0/s1
> <INCHI_KEY>
UAEKMRUKSIVWTE-DPVJXVFESA-N
> <FORMULA>
C40H46O13
> <MOLECULAR_WEIGHT>
734.795
> <EXACT_MASS>
734.293841541
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
75.42229786351277
> <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,10S,11R,13S,15S,16S,17R)-5,7,9-tris(acetyloxy)-6,16-dihydroxy-4,8,17-trimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-8-yl benzoate
> <ALOGPS_LOGP>
3.42
> <JCHEM_LOGP>
4.414017971999999
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.579660563505616
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.46539982354098
> <JCHEM_PKA_STRONGEST_BASIC>
-3.436797830293621
> <JCHEM_POLAR_SURFACE_AREA>
173.35
> <JCHEM_REFRACTIVITY>
182.90700000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16S,17R)-5,7,9-tris(acetyloxy)-6,16-dihydroxy-4,8,17-trimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-8-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035445 (trigoxyphin F)
RDKit 3D
99105 0 0 0 0 0 0 0 0999 V2000
-4.6832 1.3569 -3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 0.6356 -3.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 -0.0932 -4.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 0.5008 -2.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6360 1.4054 -1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 0.5862 -0.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2744 1.2152 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 2.3326 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 2.9329 2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 2.4307 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 1.3320 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 0.7316 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 -0.6884 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -0.8994 -1.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9501 -1.3677 -1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0139 -2.7031 -0.7272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1781 -2.4348 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 -3.0290 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -2.5054 2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -3.8879 0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -3.6458 -0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0859 -5.0457 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 -3.8431 -2.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 -4.2221 -3.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -4.3494 -3.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 -4.4202 -4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5279 -4.6096 -5.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 -4.7945 -6.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -4.7941 -7.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 -4.6129 -6.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 -4.4282 -4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -3.1075 -0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5924 -4.0250 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -4.7035 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -5.6217 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -4.5692 1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 -1.6656 -0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9414 -1.5564 -2.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 -1.3028 -0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1969 -0.5777 -1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 -1.3126 -2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5864 -0.4353 -3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -2.5138 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -0.3525 1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3235 0.5034 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 0.4787 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 -0.6014 -0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2381 -0.1444 -0.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1195 0.4453 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 0.9546 -1.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1945 2.3983 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 0.8893 -3.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0693 2.1332 -3.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 1.8921 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 1.4326 -4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -0.0258 -5.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -1.1561 -4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 0.3300 -5.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 2.7384 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 3.7936 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2554 2.8982 3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2140 0.9420 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 -0.1215 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -1.6668 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 -1.5890 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 -3.2348 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -1.4124 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 -2.8470 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 -2.8779 3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -5.4356 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 -5.7764 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 -5.0268 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -4.6152 -5.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 -4.9405 -7.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 -4.9389 -8.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -4.6178 -6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -4.2992 -3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -3.1233 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 -5.0364 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -6.2481 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -6.2746 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -2.2955 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -2.1564 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0934 -1.0517 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3455 0.0822 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 0.2831 -3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 -0.9391 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0551 1.1178 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 -0.1274 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 1.1818 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 1.1335 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5149 1.0856 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 -1.0323 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0082 0.7195 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 2.4660 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 3.0180 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 2.8798 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7148 0.1406 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 2.6923 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0
39 40 1 0
37 38 1 6
4 52 1 0
32 33 1 0
52 50 1 0
21 23 1 6
32 37 1 0
15 65 1 6
7 8 2 0
21 22 1 0
37 47 1 0
17 18 1 0
47 48 1 0
18 20 2 0
9 10 2 0
18 19 1 0
32 21 1 0
40 41 1 0
41 43 2 0
15 16 1 0
41 42 1 0
47 46 1 0
46 44 1 0
28 29 2 0
44 39 1 0
29 30 1 0
39 37 1 0
30 31 2 0
21 16 1 0
31 26 1 0
50 51 1 0
26 27 2 0
27 28 1 0
48 15 1 0
47 93 1 1
24 25 2 0
24 26 1 0
24 23 1 0
10 11 1 0
33 34 1 0
16 17 1 0
34 36 2 0
8 9 1 0
34 35 1 0
4 14 1 0
4 2 1 6
11 12 2 0
2 3 1 0
12 7 1 0
2 1 2 3
14 13 1 0
13 6 1 0
6 5 1 0
4 5 1 0
48 50 1 0
48 49 1 1
49 6 1 0
6 7 1 1
44 45 1 0
52 53 1 0
8 59 1 0
9 60 1 0
10 61 1 0
11 62 1 0
12 63 1 0
38 82 1 0
16 66 1 6
52 98 1 6
50 94 1 6
32 78 1 1
46 91 1 0
46 92 1 0
44 87 1 1
39 83 1 1
51 95 1 0
51 96 1 0
51 97 1 0
3 56 1 0
3 57 1 0
3 58 1 0
1 54 1 0
1 55 1 0
45 88 1 0
45 89 1 0
45 90 1 0
22 70 1 0
22 71 1 0
22 72 1 0
19 67 1 0
19 68 1 0
19 69 1 0
42 84 1 0
42 85 1 0
42 86 1 0
28 74 1 0
29 75 1 0
30 76 1 0
31 77 1 0
27 73 1 0
35 79 1 0
35 80 1 0
35 81 1 0
14 64 1 6
53 99 1 0
M END
PDB for NP0035445 (trigoxyphin 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 -4.683 1.357 -3.283 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.571 0.636 -3.520 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.417 -0.093 -4.832 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.418 0.501 -2.521 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.636 1.405 -1.414 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.497 0.586 -0.258 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.274 1.215 0.882 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.755 2.333 1.561 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.462 2.933 2.605 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.704 2.431 2.984 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.242 1.332 2.318 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.535 0.732 1.273 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.021 -0.688 -0.604 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.379 -0.899 -1.860 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.950 -1.368 -1.533 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.014 -2.703 -0.727 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.178 -2.435 0.683 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.215 -3.029 1.335 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.297 -2.505 2.736 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.951 -3.888 0.874 0.00 0.00 O+0 HETATM 21 C UNK 0 0.212 -3.646 -0.955 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.086 -5.046 -0.368 0.00 0.00 C+0 HETATM 23 O UNK 0 0.544 -3.843 -2.371 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.368 -4.222 -3.290 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.566 -4.349 -3.107 0.00 0.00 O+0 HETATM 26 C UNK 0 0.289 -4.420 -4.610 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.528 -4.610 -5.733 0.00 0.00 C+0 HETATM 28 C UNK 0 0.042 -4.795 -6.994 0.00 0.00 C+0 HETATM 29 C UNK 0 1.429 -4.794 -7.139 0.00 0.00 C+0 HETATM 30 C UNK 0 2.248 -4.613 -6.026 0.00 0.00 C+0 HETATM 31 C UNK 0 1.683 -4.428 -4.762 0.00 0.00 C+0 HETATM 32 C UNK 0 1.527 -3.107 -0.284 0.00 0.00 C+0 HETATM 33 O UNK 0 2.592 -4.025 -0.682 0.00 0.00 O+0 HETATM 34 C UNK 0 3.244 -4.704 0.298 0.00 0.00 C+0 HETATM 35 C UNK 0 4.264 -5.622 -0.302 0.00 0.00 C+0 HETATM 36 O UNK 0 3.048 -4.569 1.496 0.00 0.00 O+0 HETATM 37 C UNK 0 1.966 -1.666 -0.712 0.00 0.00 C+0 HETATM 38 O UNK 0 1.941 -1.556 -2.137 0.00 0.00 O+0 HETATM 39 C UNK 0 3.407 -1.303 -0.177 0.00 0.00 C+0 HETATM 40 O UNK 0 4.197 -0.578 -1.150 0.00 0.00 O+0 HETATM 41 C UNK 0 4.760 -1.313 -2.144 0.00 0.00 C+0 HETATM 42 C UNK 0 5.586 -0.435 -3.032 0.00 0.00 C+0 HETATM 43 O UNK 0 4.593 -2.514 -2.312 0.00 0.00 O+0 HETATM 44 C UNK 0 3.140 -0.353 1.001 0.00 0.00 C+0 HETATM 45 C UNK 0 4.324 0.503 1.428 0.00 0.00 C+0 HETATM 46 C UNK 0 1.976 0.479 0.464 0.00 0.00 C+0 HETATM 47 C UNK 0 1.024 -0.601 -0.067 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.238 -0.144 -0.863 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.119 0.445 0.133 0.00 0.00 O+0 HETATM 50 C UNK 0 0.051 0.955 -1.965 0.00 0.00 C+0 HETATM 51 C UNK 0 0.195 2.398 -1.427 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.025 0.889 -3.100 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.069 2.133 -3.811 0.00 0.00 O+0 HETATM 54 H UNK 0 -4.834 1.892 -2.349 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.482 1.433 -4.014 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.321 -0.026 -5.447 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.216 -1.156 -4.668 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.594 0.330 -5.415 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.787 2.738 1.272 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.042 3.794 3.119 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.255 2.898 3.795 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.214 0.942 2.608 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.978 -0.122 0.762 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.921 -1.667 -2.422 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.470 -1.589 -2.491 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.900 -3.235 -1.089 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.303 -1.412 2.727 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.228 -2.847 3.196 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.451 -2.878 3.319 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.040 -5.436 -0.739 0.00 0.00 H+0 HETATM 71 H UNK 0 0.672 -5.776 -0.671 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.132 -5.027 0.725 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.612 -4.615 -5.630 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.596 -4.941 -7.862 0.00 0.00 H+0 HETATM 75 H UNK 0 1.871 -4.939 -8.122 0.00 0.00 H+0 HETATM 76 H UNK 0 3.330 -4.618 -6.141 0.00 0.00 H+0 HETATM 77 H UNK 0 2.344 -4.299 -3.908 0.00 0.00 H+0 HETATM 78 H UNK 0 1.404 -3.123 0.806 0.00 0.00 H+0 HETATM 79 H UNK 0 5.061 -5.036 -0.765 0.00 0.00 H+0 HETATM 80 H UNK 0 4.694 -6.248 0.485 0.00 0.00 H+0 HETATM 81 H UNK 0 3.788 -6.275 -1.038 0.00 0.00 H+0 HETATM 82 H UNK 0 2.495 -2.296 -2.470 0.00 0.00 H+0 HETATM 83 H UNK 0 3.990 -2.156 0.178 0.00 0.00 H+0 HETATM 84 H UNK 0 6.093 -1.052 -3.779 0.00 0.00 H+0 HETATM 85 H UNK 0 6.346 0.082 -2.439 0.00 0.00 H+0 HETATM 86 H UNK 0 4.942 0.283 -3.544 0.00 0.00 H+0 HETATM 87 H UNK 0 2.802 -0.939 1.866 0.00 0.00 H+0 HETATM 88 H UNK 0 4.055 1.118 2.293 0.00 0.00 H+0 HETATM 89 H UNK 0 5.172 -0.127 1.711 0.00 0.00 H+0 HETATM 90 H UNK 0 4.652 1.182 0.634 0.00 0.00 H+0 HETATM 91 H UNK 0 2.338 1.133 -0.334 0.00 0.00 H+0 HETATM 92 H UNK 0 1.515 1.086 1.250 0.00 0.00 H+0 HETATM 93 H UNK 0 0.648 -1.032 0.872 0.00 0.00 H+0 HETATM 94 H UNK 0 1.008 0.720 -2.447 0.00 0.00 H+0 HETATM 95 H UNK 0 0.753 2.466 -0.495 0.00 0.00 H+0 HETATM 96 H UNK 0 0.723 3.018 -2.160 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.768 2.880 -1.237 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.715 0.141 -3.838 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.727 2.692 -3.353 0.00 0.00 H+0 CONECT 1 2 54 55 CONECT 2 4 3 1 CONECT 3 2 56 57 58 CONECT 4 52 14 2 5 CONECT 5 6 4 CONECT 6 13 5 49 7 CONECT 7 8 12 6 CONECT 8 7 9 59 CONECT 9 10 8 60 CONECT 10 9 11 61 CONECT 11 10 12 62 CONECT 12 11 7 63 CONECT 13 14 6 CONECT 14 15 4 13 64 CONECT 15 14 65 16 48 CONECT 16 15 21 17 66 CONECT 17 18 16 CONECT 18 17 20 19 CONECT 19 18 67 68 69 CONECT 20 18 CONECT 21 23 22 32 16 CONECT 22 21 70 71 72 CONECT 23 21 24 CONECT 24 25 26 23 CONECT 25 24 CONECT 26 31 27 24 CONECT 27 26 28 73 CONECT 28 29 27 74 CONECT 29 28 30 75 CONECT 30 29 31 76 CONECT 31 30 26 77 CONECT 32 33 37 21 78 CONECT 33 32 34 CONECT 34 33 36 35 CONECT 35 34 79 80 81 CONECT 36 34 CONECT 37 38 32 47 39 CONECT 38 37 82 CONECT 39 40 44 37 83 CONECT 40 39 41 CONECT 41 40 43 42 CONECT 42 41 84 85 86 CONECT 43 41 CONECT 44 46 39 45 87 CONECT 45 44 88 89 90 CONECT 46 47 44 91 92 CONECT 47 37 48 46 93 CONECT 48 47 15 50 49 CONECT 49 48 6 CONECT 50 52 51 48 94 CONECT 51 50 95 96 97 CONECT 52 4 50 53 98 CONECT 53 52 99 CONECT 54 1 CONECT 55 1 CONECT 56 3 CONECT 57 3 CONECT 58 3 CONECT 59 8 CONECT 60 9 CONECT 61 10 CONECT 62 11 CONECT 63 12 CONECT 64 14 CONECT 65 15 CONECT 66 16 CONECT 67 19 CONECT 68 19 CONECT 69 19 CONECT 70 22 CONECT 71 22 CONECT 72 22 CONECT 73 27 CONECT 74 28 CONECT 75 29 CONECT 76 30 CONECT 77 31 CONECT 78 32 CONECT 79 35 CONECT 80 35 CONECT 81 35 CONECT 82 38 CONECT 83 39 CONECT 84 42 CONECT 85 42 CONECT 86 42 CONECT 87 44 CONECT 88 45 CONECT 89 45 CONECT 90 45 CONECT 91 46 CONECT 92 46 CONECT 93 47 CONECT 94 50 CONECT 95 51 CONECT 96 51 CONECT 97 51 CONECT 98 52 CONECT 99 53 MASTER 0 0 0 0 0 0 0 0 99 0 210 0 END SMILES for NP0035445 (trigoxyphin F)[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]23O[C@@]4(O[C@]([H])([C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]32[H])[C@]1(O4)C(=C([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0035445 (trigoxyphin F)InChI=1S/C40H46O13/c1-20(2)38-30(44)22(4)39-28-19-21(3)31(47-23(5)41)37(28,46)35(49-25(7)43)36(8,51-34(45)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(38)50-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,44,46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37+,38-,39-,40+/m0/s1 3D Structure for NP0035445 (trigoxyphin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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,10S,11R,13S,15S,16S,17R)-5,7,9-tris(acetyloxy)-6,16-dihydroxy-4,8,17-trimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-8-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15S,16S,17R)-5,7,9-tris(acetyloxy)-6,16-dihydroxy-4,8,17-trimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-8-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]23O[C@@]4(O[C@]([H])([C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]32[H])[C@]1(O4)C(=C([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H46O13/c1-20(2)38-30(44)22(4)39-28-19-21(3)31(47-23(5)41)37(28,46)35(49-25(7)43)36(8,51-34(45)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(38)50-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,44,46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37+,38-,39-,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UAEKMRUKSIVWTE-DPVJXVFESA-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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