Showing NP-Card for trijugin D (NP0035362)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:49:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035362 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trijugin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trijugin D is found in Salvia trijuga. trijugin D was first documented in 2010 (Pan, Z. -H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035362 (trijugin D)
Mrv1652306202120493D
77 78 0 0 0 0 999 V2000
2.1701 -2.6767 5.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 -2.9892 3.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -2.2534 3.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -0.9898 4.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -2.7904 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -3.9497 1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -1.8337 1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 -2.2788 0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 -1.5039 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -2.2086 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 -0.3446 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 0.5886 1.7498 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4430 1.8957 1.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5011 1.6668 -0.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0124 2.0369 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 2.1300 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 0.7043 0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3449 -0.0610 -0.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4723 -0.7242 -0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -0.5582 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 0.0828 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -1.3167 -0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1221 -1.1108 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 -0.8921 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6804 -1.6771 2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 0.5117 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.1971 2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 2.6474 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 0.7150 3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5803 -1.0961 -1.6427 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0449 -1.4634 -3.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0845 -0.2519 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 -2.5844 -3.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -2.3909 -0.8281 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2758 -3.1498 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 -3.3366 5.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -2.8516 4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 -1.6400 5.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -3.9165 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -0.1268 3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -1.0403 4.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -0.8050 5.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -3.3014 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 -1.7369 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 -2.2006 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -3.2475 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 0.0165 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 0.1128 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 0.8347 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 2.4837 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 2.4974 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.9459 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3556 3.0770 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 1.4011 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 0.2534 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 0.6905 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -2.3821 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 -1.3906 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 -1.7306 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 -0.0649 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -1.0696 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 -1.4138 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 -1.4339 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -2.7555 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 2.7641 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 3.0625 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 3.1901 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -0.6049 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -1.8103 -2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 -0.5462 -4.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 0.1854 -4.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 0.5309 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 -2.3724 -3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 -2.7013 -4.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.5536 -3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -3.0240 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 -3.8306 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
30 18 1 0 0 0 0
17 55 1 1 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
18 19 1 0 0 0 0
34 35 1 0 0 0 0
17 18 1 0 0 0 0
14 15 1 6 0 0 0
30 31 1 0 0 0 0
9 10 1 0 0 0 0
30 34 1 0 0 0 0
20 22 1 0 0 0 0
19 20 1 0 0 0 0
7 5 1 0 0 0 0
14 13 1 0 0 0 0
5 3 1 0 0 0 0
31 32 1 0 0 0 0
3 2 2 0 0 0 0
13 12 1 0 0 0 0
2 1 1 0 0 0 0
20 21 2 0 0 0 0
5 6 2 0 0 0 0
12 11 1 0 0 0 0
3 4 1 0 0 0 0
31 33 1 0 0 0 0
22 24 1 0 0 0 0
17 14 1 0 0 0 0
24 25 1 0 0 0 0
16 17 1 0 0 0 0
22 23 1 0 0 0 0
14 16 1 0 0 0 0
24 26 1 0 0 0 0
11 9 2 0 0 0 0
26 27 1 0 0 0 0
8 34 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
8 43 1 1 0 0 0
34 76 1 6 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
11 47 1 0 0 0 0
30 68 1 6 0 0 0
18 56 1 6 0 0 0
31 69 1 1 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
35 77 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
22 57 1 1 0 0 0
2 39 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
24 61 1 1 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
M END
3D MOL for NP0035362 (trijugin D)
RDKit 3D
77 78 0 0 0 0 0 0 0 0999 V2000
2.1701 -2.6767 5.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 -2.9892 3.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -2.2534 3.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -0.9898 4.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -2.7904 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -3.9497 1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -1.8337 1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 -2.2788 0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 -1.5039 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -2.2086 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 -0.3446 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 0.5886 1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 1.8957 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 1.6668 -0.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0124 2.0369 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 2.1300 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 0.7043 0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3449 -0.0610 -0.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4723 -0.7242 -0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -0.5582 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 0.0828 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -1.3167 -0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1221 -1.1108 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 -0.8921 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6804 -1.6771 2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 0.5117 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.1971 2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 2.6474 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 0.7150 3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5803 -1.0961 -1.6427 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0449 -1.4634 -3.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0845 -0.2519 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 -2.5844 -3.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -2.3909 -0.8281 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2758 -3.1498 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 -3.3366 5.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -2.8516 4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 -1.6400 5.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -3.9165 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -0.1268 3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -1.0403 4.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -0.8050 5.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -3.3014 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 -1.7369 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 -2.2006 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -3.2475 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 0.0165 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 0.1128 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 0.8347 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 2.4837 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 2.4974 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.9459 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3556 3.0770 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 1.4011 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 0.2534 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 0.6905 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -2.3821 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 -1.3906 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 -1.7306 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 -0.0649 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -1.0696 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 -1.4138 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 -1.4339 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -2.7555 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 2.7641 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 3.0625 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 3.1901 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -0.6049 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -1.8103 -2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 -0.5462 -4.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 0.1854 -4.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 0.5309 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 -2.3724 -3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 -2.7013 -4.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.5536 -3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -3.0240 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 -3.8306 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
30 18 1 0
17 55 1 1
9 8 1 0
8 7 1 0
18 19 1 0
34 35 1 0
17 18 1 0
14 15 1 6
30 31 1 0
9 10 1 0
30 34 1 0
20 22 1 0
19 20 1 0
7 5 1 0
14 13 1 0
5 3 1 0
31 32 1 0
3 2 2 0
13 12 1 0
2 1 1 0
20 21 2 0
5 6 2 0
12 11 1 0
3 4 1 0
31 33 1 0
22 24 1 0
17 14 1 0
24 25 1 0
16 17 1 0
22 23 1 0
14 16 1 0
24 26 1 0
11 9 2 0
26 27 1 0
8 34 1 0
27 28 1 0
27 29 2 0
8 43 1 1
34 76 1 6
13 50 1 0
13 51 1 0
12 48 1 0
12 49 1 0
11 47 1 0
30 68 1 6
18 56 1 6
31 69 1 1
32 70 1 0
32 71 1 0
32 72 1 0
33 73 1 0
33 74 1 0
33 75 1 0
35 77 1 0
15 52 1 0
15 53 1 0
15 54 1 0
10 44 1 0
10 45 1 0
10 46 1 0
22 57 1 1
2 39 1 0
1 36 1 0
1 37 1 0
1 38 1 0
4 40 1 0
4 41 1 0
4 42 1 0
24 61 1 1
25 62 1 0
25 63 1 0
25 64 1 0
23 58 1 0
23 59 1 0
23 60 1 0
28 65 1 0
28 66 1 0
28 67 1 0
M END
3D SDF for NP0035362 (trijugin D)
Mrv1652306202120493D
77 78 0 0 0 0 999 V2000
2.1701 -2.6767 5.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 -2.9892 3.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -2.2534 3.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -0.9898 4.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -2.7904 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -3.9497 1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -1.8337 1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 -2.2788 0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 -1.5039 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -2.2086 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 -0.3446 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 0.5886 1.7498 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4430 1.8957 1.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5011 1.6668 -0.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0124 2.0369 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 2.1300 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 0.7043 0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3449 -0.0610 -0.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4723 -0.7242 -0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -0.5582 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 0.0828 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -1.3167 -0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1221 -1.1108 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 -0.8921 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6804 -1.6771 2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 0.5117 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.1971 2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 2.6474 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 0.7150 3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5803 -1.0961 -1.6427 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0449 -1.4634 -3.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0845 -0.2519 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 -2.5844 -3.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -2.3909 -0.8281 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2758 -3.1498 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 -3.3366 5.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -2.8516 4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 -1.6400 5.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -3.9165 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -0.1268 3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -1.0403 4.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -0.8050 5.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -3.3014 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 -1.7369 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 -2.2006 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -3.2475 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 0.0165 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 0.1128 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 0.8347 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 2.4837 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 2.4974 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.9459 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3556 3.0770 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 1.4011 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 0.2534 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 0.6905 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -2.3821 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 -1.3906 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 -1.7306 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 -0.0649 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -1.0696 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 -1.4138 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 -1.4339 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -2.7555 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 2.7641 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 3.0625 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 3.1901 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -0.6049 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -1.8103 -2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 -0.5462 -4.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 0.1854 -4.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 0.5309 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 -2.3724 -3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 -2.7013 -4.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.5536 -3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -3.0240 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 -3.8306 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
30 18 1 0 0 0 0
17 55 1 1 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
18 19 1 0 0 0 0
34 35 1 0 0 0 0
17 18 1 0 0 0 0
14 15 1 6 0 0 0
30 31 1 0 0 0 0
9 10 1 0 0 0 0
30 34 1 0 0 0 0
20 22 1 0 0 0 0
19 20 1 0 0 0 0
7 5 1 0 0 0 0
14 13 1 0 0 0 0
5 3 1 0 0 0 0
31 32 1 0 0 0 0
3 2 2 0 0 0 0
13 12 1 0 0 0 0
2 1 1 0 0 0 0
20 21 2 0 0 0 0
5 6 2 0 0 0 0
12 11 1 0 0 0 0
3 4 1 0 0 0 0
31 33 1 0 0 0 0
22 24 1 0 0 0 0
17 14 1 0 0 0 0
24 25 1 0 0 0 0
16 17 1 0 0 0 0
22 23 1 0 0 0 0
14 16 1 0 0 0 0
24 26 1 0 0 0 0
11 9 2 0 0 0 0
26 27 1 0 0 0 0
8 34 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
8 43 1 1 0 0 0
34 76 1 6 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
11 47 1 0 0 0 0
30 68 1 6 0 0 0
18 56 1 6 0 0 0
31 69 1 1 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
35 77 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
22 57 1 1 0 0 0
2 39 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
24 61 1 1 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035362
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-16(5)12-11-13-27(9)24(35-27)23(20(14(2)3)21(22)29)34-26(31)17(6)18(7)32-19(8)28/h10,12,14,17-18,20-24,29H,11,13H2,1-9H3/b15-10+,16-12-/t17-,18+,20-,21+,22-,23-,24+,27+/m0/s1
> <INCHI_KEY>
AHQWGXKSDZXXSK-YGQLLYIPSA-N
> <FORMULA>
C27H42O8
> <MOLECULAR_WEIGHT>
494.625
> <EXACT_MASS>
494.287968312
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
52.87232110658641
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-2-{[(2S,3R)-3-(acetyloxy)-2-methylbutanoyl]oxy}-4-hydroxy-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
4.02
> <JCHEM_LOGP>
4.539797453999999
> <ALOGPS_LOGS>
-4.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.764985774223767
> <JCHEM_PKA_STRONGEST_BASIC>
-3.338995222354524
> <JCHEM_POLAR_SURFACE_AREA>
111.66000000000001
> <JCHEM_REFRACTIVITY>
130.85630000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.49e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-2-{[(2S,3R)-3-(acetyloxy)-2-methylbutanoyl]oxy}-4-hydroxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035362 (trijugin D)
RDKit 3D
77 78 0 0 0 0 0 0 0 0999 V2000
2.1701 -2.6767 5.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 -2.9892 3.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -2.2534 3.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -0.9898 4.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -2.7904 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -3.9497 1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -1.8337 1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 -2.2788 0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 -1.5039 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -2.2086 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 -0.3446 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 0.5886 1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 1.8957 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 1.6668 -0.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0124 2.0369 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 2.1300 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 0.7043 0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3449 -0.0610 -0.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4723 -0.7242 -0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -0.5582 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 0.0828 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -1.3167 -0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1221 -1.1108 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 -0.8921 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6804 -1.6771 2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 0.5117 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.1971 2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 2.6474 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 0.7150 3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5803 -1.0961 -1.6427 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0449 -1.4634 -3.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0845 -0.2519 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 -2.5844 -3.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -2.3909 -0.8281 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2758 -3.1498 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 -3.3366 5.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -2.8516 4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 -1.6400 5.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -3.9165 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -0.1268 3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -1.0403 4.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -0.8050 5.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -3.3014 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 -1.7369 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 -2.2006 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -3.2475 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 0.0165 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 0.1128 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 0.8347 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 2.4837 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 2.4974 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.9459 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3556 3.0770 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 1.4011 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 0.2534 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 0.6905 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -2.3821 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 -1.3906 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 -1.7306 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 -0.0649 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -1.0696 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 -1.4138 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 -1.4339 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -2.7555 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 2.7641 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 3.0625 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 3.1901 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -0.6049 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -1.8103 -2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 -0.5462 -4.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 0.1854 -4.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 0.5309 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 -2.3724 -3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 -2.7013 -4.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.5536 -3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -3.0240 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 -3.8306 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
30 18 1 0
17 55 1 1
9 8 1 0
8 7 1 0
18 19 1 0
34 35 1 0
17 18 1 0
14 15 1 6
30 31 1 0
9 10 1 0
30 34 1 0
20 22 1 0
19 20 1 0
7 5 1 0
14 13 1 0
5 3 1 0
31 32 1 0
3 2 2 0
13 12 1 0
2 1 1 0
20 21 2 0
5 6 2 0
12 11 1 0
3 4 1 0
31 33 1 0
22 24 1 0
17 14 1 0
24 25 1 0
16 17 1 0
22 23 1 0
14 16 1 0
24 26 1 0
11 9 2 0
26 27 1 0
8 34 1 0
27 28 1 0
27 29 2 0
8 43 1 1
34 76 1 6
13 50 1 0
13 51 1 0
12 48 1 0
12 49 1 0
11 47 1 0
30 68 1 6
18 56 1 6
31 69 1 1
32 70 1 0
32 71 1 0
32 72 1 0
33 73 1 0
33 74 1 0
33 75 1 0
35 77 1 0
15 52 1 0
15 53 1 0
15 54 1 0
10 44 1 0
10 45 1 0
10 46 1 0
22 57 1 1
2 39 1 0
1 36 1 0
1 37 1 0
1 38 1 0
4 40 1 0
4 41 1 0
4 42 1 0
24 61 1 1
25 62 1 0
25 63 1 0
25 64 1 0
23 58 1 0
23 59 1 0
23 60 1 0
28 65 1 0
28 66 1 0
28 67 1 0
M END
PDB for NP0035362 (trijugin D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 2.170 -2.677 5.145 0.00 0.00 C+0 HETATM 2 C UNK 0 1.320 -2.989 3.955 0.00 0.00 C+0 HETATM 3 C UNK 0 0.302 -2.253 3.463 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.224 -0.990 4.069 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.377 -2.790 2.247 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.268 -3.950 1.863 0.00 0.00 O+0 HETATM 7 O UNK 0 -1.109 -1.834 1.615 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.830 -2.279 0.454 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.142 -1.504 0.222 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.075 -2.209 -0.748 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.579 -0.345 0.763 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.937 0.589 1.750 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.443 1.896 1.114 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.501 1.667 -0.044 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.012 2.037 -1.404 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.157 2.130 0.166 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.340 0.704 0.178 0.00 0.00 C+0 HETATM 18 C UNK 0 0.345 -0.061 -0.917 0.00 0.00 C+0 HETATM 19 O UNK 0 1.472 -0.724 -0.317 0.00 0.00 O+0 HETATM 20 C UNK 0 2.691 -0.558 -0.894 0.00 0.00 C+0 HETATM 21 O UNK 0 2.905 0.083 -1.914 0.00 0.00 O+0 HETATM 22 C UNK 0 3.749 -1.317 -0.106 0.00 0.00 C+0 HETATM 23 C UNK 0 5.122 -1.111 -0.753 0.00 0.00 C+0 HETATM 24 C UNK 0 3.698 -0.892 1.375 0.00 0.00 C+0 HETATM 25 C UNK 0 4.680 -1.677 2.243 0.00 0.00 C+0 HETATM 26 O UNK 0 4.019 0.512 1.471 0.00 0.00 O+0 HETATM 27 C UNK 0 3.438 1.197 2.494 0.00 0.00 C+0 HETATM 28 C UNK 0 3.801 2.647 2.406 0.00 0.00 C+0 HETATM 29 O UNK 0 2.727 0.715 3.364 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.580 -1.096 -1.643 0.00 0.00 C+0 HETATM 31 C UNK 0 0.045 -1.463 -3.054 0.00 0.00 C+0 HETATM 32 C UNK 0 0.085 -0.252 -4.003 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.704 -2.584 -3.793 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.921 -2.391 -0.828 0.00 0.00 C+0 HETATM 35 O UNK 0 0.276 -3.150 -0.612 0.00 0.00 O+0 HETATM 36 H UNK 0 1.906 -3.337 5.977 0.00 0.00 H+0 HETATM 37 H UNK 0 3.222 -2.852 4.897 0.00 0.00 H+0 HETATM 38 H UNK 0 2.088 -1.640 5.478 0.00 0.00 H+0 HETATM 39 H UNK 0 1.596 -3.917 3.452 0.00 0.00 H+0 HETATM 40 H UNK 0 0.036 -0.127 3.450 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.313 -1.040 4.169 0.00 0.00 H+0 HETATM 42 H UNK 0 0.164 -0.805 5.074 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.167 -3.301 0.682 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.063 -1.737 -0.800 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.659 -2.201 -1.760 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.234 -3.248 -0.440 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.562 0.017 0.452 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.124 0.113 2.291 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.682 0.835 2.517 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.308 2.484 0.780 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.948 2.497 1.886 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.245 1.946 -2.178 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.356 3.077 -1.410 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.857 1.401 -1.685 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.181 0.253 1.144 0.00 0.00 H+0 HETATM 56 H UNK 0 0.691 0.691 -1.629 0.00 0.00 H+0 HETATM 57 H UNK 0 3.498 -2.382 -0.190 0.00 0.00 H+0 HETATM 58 H UNK 0 5.098 -1.391 -1.812 0.00 0.00 H+0 HETATM 59 H UNK 0 5.886 -1.731 -0.274 0.00 0.00 H+0 HETATM 60 H UNK 0 5.443 -0.065 -0.698 0.00 0.00 H+0 HETATM 61 H UNK 0 2.686 -1.070 1.759 0.00 0.00 H+0 HETATM 62 H UNK 0 4.551 -1.414 3.298 0.00 0.00 H+0 HETATM 63 H UNK 0 5.719 -1.434 1.998 0.00 0.00 H+0 HETATM 64 H UNK 0 4.529 -2.756 2.138 0.00 0.00 H+0 HETATM 65 H UNK 0 4.885 2.764 2.486 0.00 0.00 H+0 HETATM 66 H UNK 0 3.437 3.063 1.462 0.00 0.00 H+0 HETATM 67 H UNK 0 3.330 3.190 3.230 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.534 -0.605 -1.864 0.00 0.00 H+0 HETATM 69 H UNK 0 1.075 -1.810 -2.907 0.00 0.00 H+0 HETATM 70 H UNK 0 0.442 -0.546 -4.996 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.912 0.185 -4.123 0.00 0.00 H+0 HETATM 72 H UNK 0 0.763 0.531 -3.657 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.777 -2.372 -3.852 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.329 -2.701 -4.816 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.561 -3.554 -3.306 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.521 -3.024 -1.489 0.00 0.00 H+0 HETATM 77 H UNK 0 0.089 -3.831 0.068 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 1 39 CONECT 3 5 2 4 CONECT 4 3 40 41 42 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 7 34 43 CONECT 9 8 10 11 CONECT 10 9 44 45 46 CONECT 11 12 9 47 CONECT 12 13 11 48 49 CONECT 13 14 12 50 51 CONECT 14 15 13 17 16 CONECT 15 14 52 53 54 CONECT 16 17 14 CONECT 17 55 18 14 16 CONECT 18 30 19 17 56 CONECT 19 18 20 CONECT 20 22 19 21 CONECT 21 20 CONECT 22 20 24 23 57 CONECT 23 22 58 59 60 CONECT 24 22 25 26 61 CONECT 25 24 62 63 64 CONECT 26 24 27 CONECT 27 26 28 29 CONECT 28 27 65 66 67 CONECT 29 27 CONECT 30 18 31 34 68 CONECT 31 30 32 33 69 CONECT 32 31 70 71 72 CONECT 33 31 73 74 75 CONECT 34 35 30 8 76 CONECT 35 34 77 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 4 CONECT 41 4 CONECT 42 4 CONECT 43 8 CONECT 44 10 CONECT 45 10 CONECT 46 10 CONECT 47 11 CONECT 48 12 CONECT 49 12 CONECT 50 13 CONECT 51 13 CONECT 52 15 CONECT 53 15 CONECT 54 15 CONECT 55 17 CONECT 56 18 CONECT 57 22 CONECT 58 23 CONECT 59 23 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 25 CONECT 64 25 CONECT 65 28 CONECT 66 28 CONECT 67 28 CONECT 68 30 CONECT 69 31 CONECT 70 32 CONECT 71 32 CONECT 72 32 CONECT 73 33 CONECT 74 33 CONECT 75 33 CONECT 76 34 CONECT 77 35 MASTER 0 0 0 0 0 0 0 0 77 0 156 0 END SMILES for NP0035362 (trijugin D)[H]O[C@@]1([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0035362 (trijugin D)InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-16(5)12-11-13-27(9)24(35-27)23(20(14(2)3)21(22)29)34-26(31)17(6)18(7)32-19(8)28/h10,12,14,17-18,20-24,29H,11,13H2,1-9H3/b15-10+,16-12-/t17-,18+,20-,21+,22-,23-,24+,27+/m0/s1 3D Structure for NP0035362 (trijugin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C27H42O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 494.6250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 494.28797 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3S,4R,5S,6Z,10R)-2-{[(2S,3R)-3-(acetyloxy)-2-methylbutanoyl]oxy}-4-hydroxy-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3S,4R,5S,6Z,10R)-2-{[(2S,3R)-3-(acetyloxy)-2-methylbutanoyl]oxy}-4-hydroxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-16(5)12-11-13-27(9)24(35-27)23(20(14(2)3)21(22)29)34-26(31)17(6)18(7)32-19(8)28/h10,12,14,17-18,20-24,29H,11,13H2,1-9H3/b15-10+,16-12-/t17-,18+,20-,21+,22-,23-,24+,27+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AHQWGXKSDZXXSK-YGQLLYIPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
