Showing NP-Card for longipedlactone J (NP0025346)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:29:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025346 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | longipedlactone J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | longipedlactone J is found in Kadsura ananosma, Kadsura coccinea and Kadsura heteroclita. longipedlactone J was first documented in 2008 (Pu, J.-X., et al.). Based on a literature review very few articles have been published on Longipedlactone J. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025346 (longipedlactone J)
Mrv1652306192119293D
79 83 0 0 0 0 999 V2000
-0.3682 2.3162 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 1.8703 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 2.5729 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 3.2608 -1.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9988 2.4748 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 4.7613 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0355 5.6487 -1.4311 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6355 5.9665 -2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 5.9570 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 6.2669 -4.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 5.6951 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 5.8436 -1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 5.3154 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 2.5594 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 1.9035 0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5295 0.5739 -0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9893 0.3720 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -0.6116 0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0487 -1.2502 1.0906 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5583 -2.3379 2.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5471 -1.8172 2.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 -1.1248 4.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 -0.7245 4.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -0.8524 4.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0213 -3.6029 1.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4048 -3.3704 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -2.5193 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -1.5695 -0.8229 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2649 -2.3189 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -0.5920 -1.7661 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5903 0.5780 -1.9587 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5426 -4.0076 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 -4.5773 2.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 -4.7264 3.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -4.7504 4.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -4.8871 3.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -4.9402 2.1159 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7600 -5.1574 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -6.2038 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 1.7639 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 3.2413 -3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 3.2051 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 1.4149 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 2.8566 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 2.5424 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6602 4.8232 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 5.1812 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 6.5981 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 6.2131 -3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 6.4601 -5.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 7.1552 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 5.4248 -4.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 3.0614 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 2.6297 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 1.7288 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -0.5849 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 1.1600 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 0.4155 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -0.2038 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 -1.6847 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 -0.4475 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 -2.6144 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 -0.1876 5.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -0.0632 4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -1.6149 5.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 -3.7373 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 -2.3897 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -2.9371 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -1.0510 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -0.2406 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 0.3478 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -3.9722 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 -4.9328 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -5.0734 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 -4.4620 3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -6.1525 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 -7.1032 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3460 -6.3012 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 -6.2327 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4 6 1 0 0 0 0
6 13 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
28 18 1 0 0 0 0
33 32 2 0 0 0 0
26 32 1 0 0 0 0
6 7 1 0 0 0 0
13 11 1 0 0 0 0
11 9 1 0 0 0 0
9 8 2 0 0 0 0
8 7 1 0 0 0 0
36 34 1 0 0 0 0
4 5 1 0 0 0 0
18 16 1 0 0 0 0
4 42 1 6 0 0 0
31 30 1 0 0 0 0
6 46 1 1 0 0 0
30 28 1 0 0 0 0
11 12 2 0 0 0 0
31 16 1 0 0 0 0
9 10 1 0 0 0 0
37 25 1 0 0 0 0
2 1 2 3 0 0 0
25 26 1 0 0 0 0
16 17 1 6 0 0 0
37 36 1 0 0 0 0
31 71 1 6 0 0 0
26 27 2 0 0 0 0
28 29 1 6 0 0 0
34 33 1 0 0 0 0
37 38 1 1 0 0 0
25 20 1 0 0 0 0
37 39 1 0 0 0 0
31 2 1 0 0 0 0
20 21 1 0 0 0 0
16 15 1 0 0 0 0
34 35 2 0 0 0 0
15 14 1 0 0 0 0
18 59 1 1 0 0 0
14 3 2 0 0 0 0
25 66 1 6 0 0 0
3 2 1 0 0 0 0
21 22 1 0 0 0 0
27 28 1 0 0 0 0
22 23 1 0 0 0 0
3 4 1 0 0 0 0
22 24 2 0 0 0 0
33 73 1 0 0 0 0
32 72 1 0 0 0 0
27 67 1 0 0 0 0
20 62 1 1 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
14 53 1 0 0 0 0
8 49 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
29 68 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
M END
3D MOL for NP0025346 (longipedlactone J)
RDKit 3D
79 83 0 0 0 0 0 0 0 0999 V2000
-0.3682 2.3162 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 1.8703 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 2.5729 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 3.2608 -1.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9988 2.4748 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 4.7613 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0355 5.6487 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6355 5.9665 -2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 5.9570 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 6.2669 -4.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 5.6951 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 5.8436 -1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 5.3154 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 2.5594 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 1.9035 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5295 0.5739 -0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9893 0.3720 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -0.6116 0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0487 -1.2502 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 -2.3379 2.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5471 -1.8172 2.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 -1.1248 4.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 -0.7245 4.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -0.8524 4.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0213 -3.6029 1.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4048 -3.3704 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -2.5193 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -1.5695 -0.8229 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2649 -2.3189 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -0.5920 -1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5903 0.5780 -1.9587 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5426 -4.0076 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 -4.5773 2.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 -4.7264 3.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -4.7504 4.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -4.8871 3.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -4.9402 2.1159 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7600 -5.1574 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -6.2038 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 1.7639 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 3.2413 -3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 3.2051 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 1.4149 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 2.8566 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 2.5424 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6602 4.8232 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 5.1812 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 6.5981 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 6.2131 -3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 6.4601 -5.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 7.1552 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 5.4248 -4.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 3.0614 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 2.6297 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 1.7288 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -0.5849 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 1.1600 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 0.4155 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -0.2038 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 -1.6847 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 -0.4475 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 -2.6144 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 -0.1876 5.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -0.0632 4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -1.6149 5.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 -3.7373 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 -2.3897 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -2.9371 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -1.0510 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -0.2406 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 0.3478 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -3.9722 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 -4.9328 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -5.0734 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 -4.4620 3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -6.1525 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 -7.1032 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3460 -6.3012 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 -6.2327 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4 6 1 0
6 13 1 0
20 19 1 0
19 18 1 0
28 18 1 0
33 32 2 0
26 32 1 0
6 7 1 0
13 11 1 0
11 9 1 0
9 8 2 0
8 7 1 0
36 34 1 0
4 5 1 0
18 16 1 0
4 42 1 6
31 30 1 0
6 46 1 1
30 28 1 0
11 12 2 0
31 16 1 0
9 10 1 0
37 25 1 0
2 1 2 3
25 26 1 0
16 17 1 6
37 36 1 0
31 71 1 6
26 27 2 0
28 29 1 6
34 33 1 0
37 38 1 1
25 20 1 0
37 39 1 0
31 2 1 0
20 21 1 0
16 15 1 0
34 35 2 0
15 14 1 0
18 59 1 1
14 3 2 0
25 66 1 6
3 2 1 0
21 22 1 0
27 28 1 0
22 23 1 0
3 4 1 0
22 24 2 0
33 73 1 0
32 72 1 0
27 67 1 0
20 62 1 1
19 60 1 0
19 61 1 0
30 69 1 0
30 70 1 0
15 54 1 0
15 55 1 0
14 53 1 0
8 49 1 0
7 47 1 0
7 48 1 0
5 43 1 0
5 44 1 0
5 45 1 0
10 50 1 0
10 51 1 0
10 52 1 0
1 40 1 0
1 41 1 0
17 56 1 0
17 57 1 0
17 58 1 0
29 68 1 0
38 74 1 0
38 75 1 0
38 76 1 0
39 77 1 0
39 78 1 0
39 79 1 0
23 63 1 0
23 64 1 0
23 65 1 0
M END
3D SDF for NP0025346 (longipedlactone J)
Mrv1652306192119293D
79 83 0 0 0 0 999 V2000
-0.3682 2.3162 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 1.8703 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 2.5729 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 3.2608 -1.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9988 2.4748 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 4.7613 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0355 5.6487 -1.4311 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6355 5.9665 -2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 5.9570 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 6.2669 -4.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 5.6951 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 5.8436 -1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 5.3154 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 2.5594 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 1.9035 0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5295 0.5739 -0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9893 0.3720 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -0.6116 0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0487 -1.2502 1.0906 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5583 -2.3379 2.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5471 -1.8172 2.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 -1.1248 4.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 -0.7245 4.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -0.8524 4.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0213 -3.6029 1.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4048 -3.3704 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -2.5193 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -1.5695 -0.8229 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2649 -2.3189 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -0.5920 -1.7661 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5903 0.5780 -1.9587 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5426 -4.0076 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 -4.5773 2.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 -4.7264 3.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -4.7504 4.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -4.8871 3.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -4.9402 2.1159 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7600 -5.1574 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -6.2038 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 1.7639 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 3.2413 -3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 3.2051 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 1.4149 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 2.8566 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 2.5424 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6602 4.8232 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 5.1812 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 6.5981 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 6.2131 -3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 6.4601 -5.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 7.1552 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 5.4248 -4.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 3.0614 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 2.6297 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 1.7288 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -0.5849 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 1.1600 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 0.4155 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -0.2038 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 -1.6847 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 -0.4475 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 -2.6144 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 -0.1876 5.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -0.0632 4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -1.6149 5.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 -3.7373 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 -2.3897 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -2.9371 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -1.0510 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -0.2406 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 0.3478 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -3.9722 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 -4.9328 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -5.0734 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 -4.4620 3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -6.1525 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 -7.1032 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3460 -6.3012 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 -6.2327 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4 6 1 0 0 0 0
6 13 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
28 18 1 0 0 0 0
33 32 2 0 0 0 0
26 32 1 0 0 0 0
6 7 1 0 0 0 0
13 11 1 0 0 0 0
11 9 1 0 0 0 0
9 8 2 0 0 0 0
8 7 1 0 0 0 0
36 34 1 0 0 0 0
4 5 1 0 0 0 0
18 16 1 0 0 0 0
4 42 1 6 0 0 0
31 30 1 0 0 0 0
6 46 1 1 0 0 0
30 28 1 0 0 0 0
11 12 2 0 0 0 0
31 16 1 0 0 0 0
9 10 1 0 0 0 0
37 25 1 0 0 0 0
2 1 2 3 0 0 0
25 26 1 0 0 0 0
16 17 1 6 0 0 0
37 36 1 0 0 0 0
31 71 1 6 0 0 0
26 27 2 0 0 0 0
28 29 1 6 0 0 0
34 33 1 0 0 0 0
37 38 1 1 0 0 0
25 20 1 0 0 0 0
37 39 1 0 0 0 0
31 2 1 0 0 0 0
20 21 1 0 0 0 0
16 15 1 0 0 0 0
34 35 2 0 0 0 0
15 14 1 0 0 0 0
18 59 1 1 0 0 0
14 3 2 0 0 0 0
25 66 1 6 0 0 0
3 2 1 0 0 0 0
21 22 1 0 0 0 0
27 28 1 0 0 0 0
22 23 1 0 0 0 0
3 4 1 0 0 0 0
22 24 2 0 0 0 0
33 73 1 0 0 0 0
32 72 1 0 0 0 0
27 67 1 0 0 0 0
20 62 1 1 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
14 53 1 0 0 0 0
8 49 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
29 68 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025346
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]12C([H])=C3C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]1([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])=C(C(=C([H])[H])[C@]1([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C([H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H40O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11-12,15,19,23-26,28,36H,2,10,13-14,16H2,1,3-7H3/t19-,23+,24-,25-,26+,28+,31-,32-/m1/s1
> <INCHI_KEY>
VPYOIPWGVNGDBV-XVLJLTBWSA-N
> <FORMULA>
C32H40O7
> <MOLECULAR_WEIGHT>
536.665
> <EXACT_MASS>
536.277403628
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
58.22930163746438
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,9S,10R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,18}]nonadeca-2,4,15-trien-10-yl acetate
> <ALOGPS_LOGP>
5.05
> <JCHEM_LOGP>
3.9452321523333347
> <ALOGPS_LOGS>
-5.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.101570332747158
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1917731364563915
> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001
> <JCHEM_REFRACTIVITY>
149.06720000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.74e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,18}]nonadeca-2,4,15-trien-10-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025346 (longipedlactone J)
RDKit 3D
79 83 0 0 0 0 0 0 0 0999 V2000
-0.3682 2.3162 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 1.8703 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 2.5729 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 3.2608 -1.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9988 2.4748 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 4.7613 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0355 5.6487 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6355 5.9665 -2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 5.9570 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 6.2669 -4.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 5.6951 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 5.8436 -1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 5.3154 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 2.5594 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 1.9035 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5295 0.5739 -0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9893 0.3720 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -0.6116 0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0487 -1.2502 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 -2.3379 2.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5471 -1.8172 2.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 -1.1248 4.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 -0.7245 4.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -0.8524 4.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0213 -3.6029 1.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4048 -3.3704 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -2.5193 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -1.5695 -0.8229 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2649 -2.3189 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -0.5920 -1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5903 0.5780 -1.9587 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5426 -4.0076 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 -4.5773 2.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 -4.7264 3.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -4.7504 4.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -4.8871 3.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -4.9402 2.1159 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7600 -5.1574 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -6.2038 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 1.7639 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 3.2413 -3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 3.2051 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 1.4149 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 2.8566 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 2.5424 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6602 4.8232 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 5.1812 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 6.5981 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 6.2131 -3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 6.4601 -5.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 7.1552 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 5.4248 -4.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 3.0614 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 2.6297 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 1.7288 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -0.5849 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 1.1600 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 0.4155 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -0.2038 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 -1.6847 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 -0.4475 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 -2.6144 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 -0.1876 5.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -0.0632 4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -1.6149 5.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 -3.7373 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 -2.3897 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -2.9371 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -1.0510 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -0.2406 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 0.3478 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -3.9722 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 -4.9328 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -5.0734 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 -4.4620 3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -6.1525 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 -7.1032 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3460 -6.3012 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 -6.2327 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4 6 1 0
6 13 1 0
20 19 1 0
19 18 1 0
28 18 1 0
33 32 2 0
26 32 1 0
6 7 1 0
13 11 1 0
11 9 1 0
9 8 2 0
8 7 1 0
36 34 1 0
4 5 1 0
18 16 1 0
4 42 1 6
31 30 1 0
6 46 1 1
30 28 1 0
11 12 2 0
31 16 1 0
9 10 1 0
37 25 1 0
2 1 2 3
25 26 1 0
16 17 1 6
37 36 1 0
31 71 1 6
26 27 2 0
28 29 1 6
34 33 1 0
37 38 1 1
25 20 1 0
37 39 1 0
31 2 1 0
20 21 1 0
16 15 1 0
34 35 2 0
15 14 1 0
18 59 1 1
14 3 2 0
25 66 1 6
3 2 1 0
21 22 1 0
27 28 1 0
22 23 1 0
3 4 1 0
22 24 2 0
33 73 1 0
32 72 1 0
27 67 1 0
20 62 1 1
19 60 1 0
19 61 1 0
30 69 1 0
30 70 1 0
15 54 1 0
15 55 1 0
14 53 1 0
8 49 1 0
7 47 1 0
7 48 1 0
5 43 1 0
5 44 1 0
5 45 1 0
10 50 1 0
10 51 1 0
10 52 1 0
1 40 1 0
1 41 1 0
17 56 1 0
17 57 1 0
17 58 1 0
29 68 1 0
38 74 1 0
38 75 1 0
38 76 1 0
39 77 1 0
39 78 1 0
39 79 1 0
23 63 1 0
23 64 1 0
23 65 1 0
M END
PDB for NP0025346 (longipedlactone J)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.368 2.316 -3.459 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.173 1.870 -2.208 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.651 2.573 -1.017 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.016 3.261 -1.034 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.999 2.475 -0.146 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.977 4.761 -0.612 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.036 5.649 -1.431 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.636 5.966 -2.761 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.964 5.957 -2.951 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.608 6.267 -4.266 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.885 5.695 -1.813 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.096 5.844 -1.922 0.00 0.00 O+0 HETATM 13 O UNK 0 -3.317 5.315 -0.639 0.00 0.00 O+0 HETATM 14 C UNK 0 0.134 2.559 0.077 0.00 0.00 C+0 HETATM 15 C UNK 0 1.482 1.904 0.088 0.00 0.00 C+0 HETATM 16 C UNK 0 1.530 0.574 -0.706 0.00 0.00 C+0 HETATM 17 C UNK 0 2.989 0.372 -1.171 0.00 0.00 C+0 HETATM 18 C UNK 0 0.986 -0.612 0.179 0.00 0.00 C+0 HETATM 19 C UNK 0 2.049 -1.250 1.091 0.00 0.00 C+0 HETATM 20 C UNK 0 1.558 -2.338 2.069 0.00 0.00 C+0 HETATM 21 O UNK 0 0.547 -1.817 2.958 0.00 0.00 O+0 HETATM 22 C UNK 0 0.982 -1.125 4.045 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.186 -0.725 4.892 0.00 0.00 C+0 HETATM 24 O UNK 0 2.147 -0.852 4.297 0.00 0.00 O+0 HETATM 25 C UNK 0 1.021 -3.603 1.333 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.405 -3.370 0.834 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.666 -2.519 -0.182 0.00 0.00 C+0 HETATM 28 C UNK 0 0.310 -1.569 -0.823 0.00 0.00 C+0 HETATM 29 O UNK 0 1.265 -2.319 -1.560 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.395 -0.592 -1.766 0.00 0.00 C+0 HETATM 31 C UNK 0 0.590 0.578 -1.959 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.543 -4.008 1.472 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.630 -4.577 2.680 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.632 -4.726 3.742 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.015 -4.750 4.908 0.00 0.00 O+0 HETATM 36 O UNK 0 0.667 -4.887 3.438 0.00 0.00 O+0 HETATM 37 C UNK 0 1.249 -4.940 2.116 0.00 0.00 C+0 HETATM 38 C UNK 0 2.760 -5.157 2.388 0.00 0.00 C+0 HETATM 39 C UNK 0 0.801 -6.204 1.348 0.00 0.00 C+0 HETATM 40 H UNK 0 0.007 1.764 -4.317 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.887 3.241 -3.680 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.448 3.205 -2.040 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.018 1.415 -0.423 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.019 2.857 -0.255 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.729 2.542 0.914 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.660 4.823 0.436 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.055 5.181 -1.559 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.871 6.598 -0.907 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.958 6.213 -3.573 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.866 6.460 -5.047 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.243 7.155 -4.185 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.225 5.425 -4.597 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.168 3.061 0.992 0.00 0.00 H+0 HETATM 54 H UNK 0 2.201 2.630 -0.314 0.00 0.00 H+0 HETATM 55 H UNK 0 1.783 1.729 1.128 0.00 0.00 H+0 HETATM 56 H UNK 0 3.131 -0.585 -1.682 0.00 0.00 H+0 HETATM 57 H UNK 0 3.283 1.160 -1.875 0.00 0.00 H+0 HETATM 58 H UNK 0 3.691 0.416 -0.331 0.00 0.00 H+0 HETATM 59 H UNK 0 0.199 -0.204 0.832 0.00 0.00 H+0 HETATM 60 H UNK 0 2.856 -1.685 0.489 0.00 0.00 H+0 HETATM 61 H UNK 0 2.504 -0.448 1.683 0.00 0.00 H+0 HETATM 62 H UNK 0 2.431 -2.614 2.666 0.00 0.00 H+0 HETATM 63 H UNK 0 0.174 -0.188 5.775 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.845 -0.063 4.325 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.726 -1.615 5.224 0.00 0.00 H+0 HETATM 66 H UNK 0 1.646 -3.737 0.438 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.700 -2.390 -0.502 0.00 0.00 H+0 HETATM 68 H UNK 0 0.773 -2.937 -2.128 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.630 -1.051 -2.735 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.339 -0.241 -1.330 0.00 0.00 H+0 HETATM 71 H UNK 0 1.192 0.348 -2.850 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.477 -3.972 0.909 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.607 -4.933 3.001 0.00 0.00 H+0 HETATM 74 H UNK 0 3.353 -5.073 1.471 0.00 0.00 H+0 HETATM 75 H UNK 0 3.155 -4.462 3.135 0.00 0.00 H+0 HETATM 76 H UNK 0 2.937 -6.152 2.815 0.00 0.00 H+0 HETATM 77 H UNK 0 0.988 -7.103 1.948 0.00 0.00 H+0 HETATM 78 H UNK 0 1.346 -6.301 0.403 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.264 -6.233 1.115 0.00 0.00 H+0 CONECT 1 2 40 41 CONECT 2 1 31 3 CONECT 3 14 2 4 CONECT 4 6 5 42 3 CONECT 5 4 43 44 45 CONECT 6 4 13 7 46 CONECT 7 6 8 47 48 CONECT 8 9 7 49 CONECT 9 11 8 10 CONECT 10 9 50 51 52 CONECT 11 13 9 12 CONECT 12 11 CONECT 13 6 11 CONECT 14 15 3 53 CONECT 15 16 14 54 55 CONECT 16 18 31 17 15 CONECT 17 16 56 57 58 CONECT 18 19 28 16 59 CONECT 19 20 18 60 61 CONECT 20 19 25 21 62 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 63 64 65 CONECT 24 22 CONECT 25 37 26 20 66 CONECT 26 32 25 27 CONECT 27 26 28 67 CONECT 28 18 30 29 27 CONECT 29 28 68 CONECT 30 31 28 69 70 CONECT 31 30 16 71 2 CONECT 32 33 26 72 CONECT 33 32 34 73 CONECT 34 36 33 35 CONECT 35 34 CONECT 36 34 37 CONECT 37 25 36 38 39 CONECT 38 37 74 75 76 CONECT 39 37 77 78 79 CONECT 40 1 CONECT 41 1 CONECT 42 4 CONECT 43 5 CONECT 44 5 CONECT 45 5 CONECT 46 6 CONECT 47 7 CONECT 48 7 CONECT 49 8 CONECT 50 10 CONECT 51 10 CONECT 52 10 CONECT 53 14 CONECT 54 15 CONECT 55 15 CONECT 56 17 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 23 CONECT 64 23 CONECT 65 23 CONECT 66 25 CONECT 67 27 CONECT 68 29 CONECT 69 30 CONECT 70 30 CONECT 71 31 CONECT 72 32 CONECT 73 33 CONECT 74 38 CONECT 75 38 CONECT 76 38 CONECT 77 39 CONECT 78 39 CONECT 79 39 MASTER 0 0 0 0 0 0 0 0 79 0 166 0 END SMILES for NP0025346 (longipedlactone J)[H]O[C@@]12C([H])=C3C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]1([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])=C(C(=C([H])[H])[C@]1([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C([H])C1([H])[H])C([H])([H])[H] INCHI for NP0025346 (longipedlactone J)InChI=1S/C32H40O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11-12,15,19,23-26,28,36H,2,10,13-14,16H2,1,3-7H3/t19-,23+,24-,25-,26+,28+,31-,32-/m1/s1 3D Structure for NP0025346 (longipedlactone J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H40O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 536.6650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 536.27740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,9S,10R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,18}]nonadeca-2,4,15-trien-10-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,9S,10R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,18}]nonadeca-2,4,15-trien-10-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]12C([H])=C3C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]1([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])=C(C(=C([H])[H])[C@]1([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C([H])C1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H40O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11-12,15,19,23-26,28,36H,2,10,13-14,16H2,1,3-7H3/t19-,23+,24-,25-,26+,28+,31-,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VPYOIPWGVNGDBV-XVLJLTBWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24665971 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 24854383 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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