Showing NP-Card for trijugin H (NP0035366)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:49:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035366 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trijugin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trijugin H is found in Salvia trijuga. trijugin H was first documented in 2010 (Pan, Z. -H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035366 (trijugin H)
Mrv1652306202120493D
71 72 0 0 0 0 999 V2000
-2.8969 1.5837 -3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 0.6143 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -0.7225 -2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 -1.5310 -3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 -1.5479 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 -2.7491 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4268 -0.8015 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 -1.4855 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8708 -1.5484 -1.3494 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1199 -2.1210 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -3.5449 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 -1.4733 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 -0.0854 -1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7787 0.9368 0.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5679 0.9874 0.9773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7416 0.4039 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 2.2579 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 1.1972 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9130 0.7416 0.9677 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1540 1.4309 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 2.3153 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 2.4493 2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 3.1331 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2199 2.6571 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 4.6256 0.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1950 5.1284 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 5.3796 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 -0.8127 0.9284 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3848 -1.2506 1.9323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8137 -1.1925 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -2.6617 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 1.1093 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 2.1771 -4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 2.2685 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 1.0871 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -0.9193 -3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -2.1332 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 -2.2068 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -2.5205 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -0.5654 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 -2.1714 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 -3.9503 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -3.6092 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -4.1911 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1304 -1.9942 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9315 0.2790 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6039 -0.1403 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 0.7017 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 1.9262 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 0.8467 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 0.5855 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -0.6772 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 1.3098 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 1.0371 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 2.9710 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 1.5890 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 2.8070 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 3.1910 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8907 4.8264 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 4.6348 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 4.9681 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 6.2076 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 6.3113 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 -1.2159 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -0.5802 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -1.9692 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -1.3545 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0436 -0.2240 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 -2.9153 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 -2.7251 2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 -3.4246 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
28 29 1 0 0 0 0
28 8 1 0 0 0 0
20 21 1 0 0 0 0
9 8 1 0 0 0 0
29 30 1 0 0 0 0
21 22 2 0 0 0 0
5 6 2 0 0 0 0
29 31 1 0 0 0 0
18 15 1 0 0 0 0
17 18 1 0 0 0 0
15 17 1 0 0 0 0
3 2 2 0 0 0 0
3 4 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
18 53 1 6 0 0 0
13 12 1 0 0 0 0
8 7 1 0 0 0 0
12 10 2 0 0 0 0
15 16 1 1 0 0 0
18 19 1 0 0 0 0
10 11 1 0 0 0 0
5 3 1 0 0 0 0
21 23 1 0 0 0 0
28 19 1 0 0 0 0
23 25 1 0 0 0 0
10 9 1 0 0 0 0
25 26 1 0 0 0 0
19 20 1 0 0 0 0
23 24 1 0 0 0 0
2 1 1 0 0 0 0
25 27 1 0 0 0 0
7 5 1 0 0 0 0
2 35 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
8 39 1 1 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
12 45 1 0 0 0 0
28 64 1 1 0 0 0
19 54 1 1 0 0 0
29 65 1 1 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
23 55 1 6 0 0 0
25 59 1 1 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
27 63 1 0 0 0 0
M END
3D MOL for NP0035366 (trijugin H)
RDKit 3D
71 72 0 0 0 0 0 0 0 0999 V2000
-2.8969 1.5837 -3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 0.6143 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -0.7225 -2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 -1.5310 -3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 -1.5479 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 -2.7491 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4268 -0.8015 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 -1.4855 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8708 -1.5484 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 -2.1210 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -3.5449 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 -1.4733 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 -0.0854 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 0.9368 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 0.9874 0.9773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7416 0.4039 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 2.2579 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 1.1972 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9130 0.7416 0.9677 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1540 1.4309 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 2.3153 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 2.4493 2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 3.1331 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2199 2.6571 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 4.6256 0.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1950 5.1284 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 5.3796 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 -0.8127 0.9284 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3848 -1.2506 1.9323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8137 -1.1925 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -2.6617 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 1.1093 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 2.1771 -4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 2.2685 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 1.0871 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -0.9193 -3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -2.1332 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 -2.2068 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -2.5205 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -0.5654 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 -2.1714 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 -3.9503 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -3.6092 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -4.1911 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1304 -1.9942 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9315 0.2790 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6039 -0.1403 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 0.7017 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 1.9262 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 0.8467 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 0.5855 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -0.6772 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 1.3098 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 1.0371 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 2.9710 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 1.5890 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 2.8070 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 3.1910 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8907 4.8264 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 4.6348 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 4.9681 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 6.2076 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 6.3113 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 -1.2159 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -0.5802 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -1.9692 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -1.3545 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0436 -0.2240 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 -2.9153 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 -2.7251 2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 -3.4246 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
28 29 1 0
28 8 1 0
20 21 1 0
9 8 1 0
29 30 1 0
21 22 2 0
5 6 2 0
29 31 1 0
18 15 1 0
17 18 1 0
15 17 1 0
3 2 2 0
3 4 1 0
15 14 1 0
14 13 1 0
18 53 1 6
13 12 1 0
8 7 1 0
12 10 2 0
15 16 1 1
18 19 1 0
10 11 1 0
5 3 1 0
21 23 1 0
28 19 1 0
23 25 1 0
10 9 1 0
25 26 1 0
19 20 1 0
23 24 1 0
2 1 1 0
25 27 1 0
7 5 1 0
2 35 1 0
1 32 1 0
1 33 1 0
1 34 1 0
4 36 1 0
4 37 1 0
4 38 1 0
9 40 1 0
9 41 1 0
8 39 1 1
14 48 1 0
14 49 1 0
13 46 1 0
13 47 1 0
12 45 1 0
28 64 1 1
19 54 1 1
29 65 1 1
30 66 1 0
30 67 1 0
30 68 1 0
31 69 1 0
31 70 1 0
31 71 1 0
16 50 1 0
16 51 1 0
16 52 1 0
11 42 1 0
11 43 1 0
11 44 1 0
23 55 1 6
25 59 1 1
26 60 1 0
26 61 1 0
26 62 1 0
24 56 1 0
24 57 1 0
24 58 1 0
27 63 1 0
M END
3D SDF for NP0035366 (trijugin H)
Mrv1652306202120493D
71 72 0 0 0 0 999 V2000
-2.8969 1.5837 -3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 0.6143 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -0.7225 -2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 -1.5310 -3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 -1.5479 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 -2.7491 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4268 -0.8015 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 -1.4855 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8708 -1.5484 -1.3494 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1199 -2.1210 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -3.5449 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 -1.4733 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 -0.0854 -1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7787 0.9368 0.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5679 0.9874 0.9773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7416 0.4039 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 2.2579 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 1.1972 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9130 0.7416 0.9677 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1540 1.4309 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 2.3153 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 2.4493 2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 3.1331 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2199 2.6571 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 4.6256 0.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1950 5.1284 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 5.3796 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 -0.8127 0.9284 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3848 -1.2506 1.9323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8137 -1.1925 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -2.6617 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 1.1093 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 2.1771 -4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 2.2685 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 1.0871 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -0.9193 -3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -2.1332 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 -2.2068 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -2.5205 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -0.5654 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 -2.1714 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 -3.9503 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -3.6092 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -4.1911 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1304 -1.9942 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9315 0.2790 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6039 -0.1403 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 0.7017 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 1.9262 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 0.8467 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 0.5855 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -0.6772 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 1.3098 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 1.0371 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 2.9710 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 1.5890 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 2.8070 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 3.1910 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8907 4.8264 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 4.6348 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 4.9681 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 6.2076 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 6.3113 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 -1.2159 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -0.5802 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -1.9692 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -1.3545 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0436 -0.2240 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 -2.9153 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 -2.7251 2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 -3.4246 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
28 29 1 0 0 0 0
28 8 1 0 0 0 0
20 21 1 0 0 0 0
9 8 1 0 0 0 0
29 30 1 0 0 0 0
21 22 2 0 0 0 0
5 6 2 0 0 0 0
29 31 1 0 0 0 0
18 15 1 0 0 0 0
17 18 1 0 0 0 0
15 17 1 0 0 0 0
3 2 2 0 0 0 0
3 4 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
18 53 1 6 0 0 0
13 12 1 0 0 0 0
8 7 1 0 0 0 0
12 10 2 0 0 0 0
15 16 1 1 0 0 0
18 19 1 0 0 0 0
10 11 1 0 0 0 0
5 3 1 0 0 0 0
21 23 1 0 0 0 0
28 19 1 0 0 0 0
23 25 1 0 0 0 0
10 9 1 0 0 0 0
25 26 1 0 0 0 0
19 20 1 0 0 0 0
23 24 1 0 0 0 0
2 1 1 0 0 0 0
25 27 1 0 0 0 0
7 5 1 0 0 0 0
2 35 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
8 39 1 1 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
12 45 1 0 0 0 0
28 64 1 1 0 0 0
19 54 1 1 0 0 0
29 65 1 1 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
23 55 1 6 0 0 0
25 59 1 1 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
27 63 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035366
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)O[C@]1([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])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]
> <INCHI_IDENTIFIER>
InChI=1S/C25H40O6/c1-9-16(5)23(27)29-19-13-15(4)11-10-12-25(8)22(31-25)21(20(19)14(2)3)30-24(28)17(6)18(7)26/h9,11,14,17-22,26H,10,12-13H2,1-8H3/b15-11-,16-9+/t17-,18+,19-,20-,21-,22+,25+/m0/s1
> <INCHI_KEY>
BNAFRNFURNCJFK-FBCTXXNTSA-N
> <FORMULA>
C25H40O6
> <MOLECULAR_WEIGHT>
436.589
> <EXACT_MASS>
436.282489008
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
48.651705294691524
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3S,4S,6Z,10R)-2-{[(2S,3R)-3-hydroxy-2-methylbutanoyl]oxy}-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
4.51
> <JCHEM_LOGP>
5.017668190666666
> <ALOGPS_LOGS>
-4.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.02747872598906
> <JCHEM_PKA_STRONGEST_BASIC>
-2.786780805252386
> <JCHEM_POLAR_SURFACE_AREA>
85.36
> <JCHEM_REFRACTIVITY>
120.49729999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,6Z,10R)-2-{[(2S,3R)-3-hydroxy-2-methylbutanoyl]oxy}-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035366 (trijugin H)
RDKit 3D
71 72 0 0 0 0 0 0 0 0999 V2000
-2.8969 1.5837 -3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 0.6143 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -0.7225 -2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 -1.5310 -3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 -1.5479 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 -2.7491 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4268 -0.8015 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 -1.4855 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8708 -1.5484 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 -2.1210 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -3.5449 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 -1.4733 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 -0.0854 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 0.9368 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 0.9874 0.9773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7416 0.4039 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 2.2579 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 1.1972 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9130 0.7416 0.9677 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1540 1.4309 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 2.3153 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 2.4493 2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 3.1331 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2199 2.6571 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 4.6256 0.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1950 5.1284 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 5.3796 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 -0.8127 0.9284 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3848 -1.2506 1.9323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8137 -1.1925 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -2.6617 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 1.1093 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 2.1771 -4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 2.2685 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 1.0871 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -0.9193 -3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -2.1332 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 -2.2068 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -2.5205 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -0.5654 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 -2.1714 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 -3.9503 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -3.6092 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -4.1911 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1304 -1.9942 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9315 0.2790 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6039 -0.1403 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 0.7017 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 1.9262 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 0.8467 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 0.5855 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -0.6772 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 1.3098 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 1.0371 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 2.9710 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 1.5890 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 2.8070 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 3.1910 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8907 4.8264 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 4.6348 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 4.9681 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 6.2076 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 6.3113 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 -1.2159 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -0.5802 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -1.9692 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -1.3545 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0436 -0.2240 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 -2.9153 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 -2.7251 2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 -3.4246 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
28 29 1 0
28 8 1 0
20 21 1 0
9 8 1 0
29 30 1 0
21 22 2 0
5 6 2 0
29 31 1 0
18 15 1 0
17 18 1 0
15 17 1 0
3 2 2 0
3 4 1 0
15 14 1 0
14 13 1 0
18 53 1 6
13 12 1 0
8 7 1 0
12 10 2 0
15 16 1 1
18 19 1 0
10 11 1 0
5 3 1 0
21 23 1 0
28 19 1 0
23 25 1 0
10 9 1 0
25 26 1 0
19 20 1 0
23 24 1 0
2 1 1 0
25 27 1 0
7 5 1 0
2 35 1 0
1 32 1 0
1 33 1 0
1 34 1 0
4 36 1 0
4 37 1 0
4 38 1 0
9 40 1 0
9 41 1 0
8 39 1 1
14 48 1 0
14 49 1 0
13 46 1 0
13 47 1 0
12 45 1 0
28 64 1 1
19 54 1 1
29 65 1 1
30 66 1 0
30 67 1 0
30 68 1 0
31 69 1 0
31 70 1 0
31 71 1 0
16 50 1 0
16 51 1 0
16 52 1 0
11 42 1 0
11 43 1 0
11 44 1 0
23 55 1 6
25 59 1 1
26 60 1 0
26 61 1 0
26 62 1 0
24 56 1 0
24 57 1 0
24 58 1 0
27 63 1 0
M END
PDB for NP0035366 (trijugin H)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 -2.897 1.584 -3.652 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.001 0.614 -2.949 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.147 -0.723 -2.850 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.269 -1.531 -3.432 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.130 -1.548 -2.127 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.996 -2.749 -2.309 0.00 0.00 O+0 HETATM 7 O UNK 0 -0.427 -0.802 -1.238 0.00 0.00 O+0 HETATM 8 C UNK 0 0.591 -1.486 -0.474 0.00 0.00 C+0 HETATM 9 C UNK 0 1.871 -1.548 -1.349 0.00 0.00 C+0 HETATM 10 C UNK 0 3.120 -2.121 -0.706 0.00 0.00 C+0 HETATM 11 C UNK 0 2.993 -3.545 -0.222 0.00 0.00 C+0 HETATM 12 C UNK 0 4.298 -1.473 -0.589 0.00 0.00 C+0 HETATM 13 C UNK 0 4.646 -0.085 -1.061 0.00 0.00 C+0 HETATM 14 C UNK 0 4.779 0.937 0.075 0.00 0.00 C+0 HETATM 15 C UNK 0 3.568 0.987 0.977 0.00 0.00 C+0 HETATM 16 C UNK 0 3.742 0.404 2.350 0.00 0.00 C+0 HETATM 17 O UNK 0 2.892 2.258 1.007 0.00 0.00 O+0 HETATM 18 C UNK 0 2.198 1.197 0.335 0.00 0.00 C+0 HETATM 19 C UNK 0 0.913 0.742 0.968 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.154 1.431 0.294 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.880 2.315 1.031 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.823 2.449 2.245 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.779 3.133 0.129 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.220 2.657 0.301 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.614 4.626 0.451 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.195 5.128 0.196 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.500 5.380 -0.383 0.00 0.00 O+0 HETATM 28 C UNK 0 0.746 -0.813 0.928 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.385 -1.251 1.932 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.814 -1.192 1.391 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.120 -2.662 2.480 0.00 0.00 C+0 HETATM 32 H UNK 0 -3.703 1.109 -4.215 0.00 0.00 H+0 HETATM 33 H UNK 0 -2.309 2.177 -4.359 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.344 2.268 -2.925 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.131 1.087 -2.493 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.100 -0.919 -3.790 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.908 -2.133 -4.272 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.684 -2.207 -2.675 0.00 0.00 H+0 HETATM 39 H UNK 0 0.272 -2.521 -0.302 0.00 0.00 H+0 HETATM 40 H UNK 0 2.045 -0.565 -1.791 0.00 0.00 H+0 HETATM 41 H UNK 0 1.651 -2.171 -2.228 0.00 0.00 H+0 HETATM 42 H UNK 0 3.948 -3.950 0.129 0.00 0.00 H+0 HETATM 43 H UNK 0 2.285 -3.609 0.610 0.00 0.00 H+0 HETATM 44 H UNK 0 2.640 -4.191 -1.032 0.00 0.00 H+0 HETATM 45 H UNK 0 5.130 -1.994 -0.113 0.00 0.00 H+0 HETATM 46 H UNK 0 3.932 0.279 -1.804 0.00 0.00 H+0 HETATM 47 H UNK 0 5.604 -0.140 -1.594 0.00 0.00 H+0 HETATM 48 H UNK 0 5.673 0.702 0.667 0.00 0.00 H+0 HETATM 49 H UNK 0 4.960 1.926 -0.364 0.00 0.00 H+0 HETATM 50 H UNK 0 4.614 0.847 2.842 0.00 0.00 H+0 HETATM 51 H UNK 0 2.881 0.586 3.000 0.00 0.00 H+0 HETATM 52 H UNK 0 3.899 -0.677 2.292 0.00 0.00 H+0 HETATM 53 H UNK 0 2.111 1.310 -0.737 0.00 0.00 H+0 HETATM 54 H UNK 0 0.946 1.037 2.022 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.493 2.971 -0.918 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.306 1.589 0.077 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.568 2.807 1.329 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.899 3.191 -0.371 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.891 4.826 1.493 0.00 0.00 H+0 HETATM 60 H UNK 0 0.537 4.635 0.841 0.00 0.00 H+0 HETATM 61 H UNK 0 0.093 4.968 -0.849 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.134 6.208 0.374 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.434 6.311 -0.109 0.00 0.00 H+0 HETATM 64 H UNK 0 1.668 -1.216 1.364 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.340 -0.580 2.801 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.998 -1.969 0.643 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.532 -1.355 2.203 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.044 -0.224 0.947 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.850 -2.915 3.257 0.00 0.00 H+0 HETATM 70 H UNK 0 0.876 -2.725 2.932 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.190 -3.425 1.699 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 3 1 35 CONECT 3 2 4 5 CONECT 4 3 36 37 38 CONECT 5 6 3 7 CONECT 6 5 CONECT 7 8 5 CONECT 8 28 9 7 39 CONECT 9 8 10 40 41 CONECT 10 12 11 9 CONECT 11 10 42 43 44 CONECT 12 13 10 45 CONECT 13 14 12 46 47 CONECT 14 15 13 48 49 CONECT 15 18 17 14 16 CONECT 16 15 50 51 52 CONECT 17 18 15 CONECT 18 15 17 53 19 CONECT 19 18 28 20 54 CONECT 20 21 19 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 25 24 55 CONECT 24 23 56 57 58 CONECT 25 23 26 27 59 CONECT 26 25 60 61 62 CONECT 27 25 63 CONECT 28 29 8 19 64 CONECT 29 28 30 31 65 CONECT 30 29 66 67 68 CONECT 31 29 69 70 71 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 2 CONECT 36 4 CONECT 37 4 CONECT 38 4 CONECT 39 8 CONECT 40 9 CONECT 41 9 CONECT 42 11 CONECT 43 11 CONECT 44 11 CONECT 45 12 CONECT 46 13 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 16 CONECT 51 16 CONECT 52 16 CONECT 53 18 CONECT 54 19 CONECT 55 23 CONECT 56 24 CONECT 57 24 CONECT 58 24 CONECT 59 25 CONECT 60 26 CONECT 61 26 CONECT 62 26 CONECT 63 27 CONECT 64 28 CONECT 65 29 CONECT 66 30 CONECT 67 30 CONECT 68 30 CONECT 69 31 CONECT 70 31 CONECT 71 31 MASTER 0 0 0 0 0 0 0 0 71 0 144 0 END SMILES for NP0035366 (trijugin H)[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)O[C@]1([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])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] INCHI for NP0035366 (trijugin H)InChI=1S/C25H40O6/c1-9-16(5)23(27)29-19-13-15(4)11-10-12-25(8)22(31-25)21(20(19)14(2)3)30-24(28)17(6)18(7)26/h9,11,14,17-22,26H,10,12-13H2,1-8H3/b15-11-,16-9+/t17-,18+,19-,20-,21-,22+,25+/m0/s1 3D Structure for NP0035366 (trijugin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C25H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 436.5890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 436.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3S,4S,6Z,10R)-2-{[(2S,3R)-3-hydroxy-2-methylbutanoyl]oxy}-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3S,4S,6Z,10R)-2-{[(2S,3R)-3-hydroxy-2-methylbutanoyl]oxy}-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)O[C@]1([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])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] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C25H40O6/c1-9-16(5)23(27)29-19-13-15(4)11-10-12-25(8)22(31-25)21(20(19)14(2)3)30-24(28)17(6)18(7)26/h9,11,14,17-22,26H,10,12-13H2,1-8H3/b15-11-,16-9+/t17-,18+,19-,20-,21-,22+,25+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BNAFRNFURNCJFK-FBCTXXNTSA-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 |
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| Predicted Properties |
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| General References |
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