Showing NP-Card for trijugin C (NP0035361)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:49:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035361 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trijugin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trijugin C is found in Salvia trijuga. trijugin C was first documented in 2010 (Pan, Z. -H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035361 (trijugin C)
Mrv1652306202120493D
62 63 0 0 0 0 999 V2000
-2.9294 3.5021 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 2.9163 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 3.4692 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 4.8265 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 2.7290 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 3.0661 3.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 1.6602 1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 0.9587 2.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0324 -0.0015 3.3797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0332 0.7326 4.6181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -0.7853 3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 0.0047 3.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 -2.1334 3.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -3.1723 3.3173 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8237 -3.8178 1.9300 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5709 -2.9325 0.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0644 -3.0808 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -2.8841 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -1.6932 0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5732 -0.4766 -0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6160 0.3417 -0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.4875 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 1.2935 -2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 0.0639 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 0.3117 1.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2909 1.3513 0.4189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5080 1.5865 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 2.7053 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 4.4508 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 3.6614 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 2.8020 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 1.9159 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 5.3976 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 5.4292 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 4.7305 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 1.7144 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -0.6906 3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 1.6338 4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 0.8096 4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 0.4271 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 -0.6193 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -2.5717 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -2.7752 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 -3.9478 4.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 -4.7736 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -4.0603 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 -2.7506 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -4.1301 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -2.5065 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -1.4722 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 -0.8202 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 0.8671 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 2.3312 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 1.2626 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 -0.4154 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 0.9077 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 0.6409 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 2.2308 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 2.0669 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 3.2981 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 3.2928 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 2.6008 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 0 0 0 0
25 20 1 0 0 0 0
2 1 1 0 0 0 0
20 21 1 0 0 0 0
11 9 1 0 0 0 0
25 26 1 0 0 0 0
21 22 1 0 0 0 0
25 8 1 0 0 0 0
26 27 1 0 0 0 0
9 8 1 0 0 0 0
22 24 2 0 0 0 0
5 6 2 0 0 0 0
26 28 1 0 0 0 0
19 16 1 0 0 0 0
18 19 1 0 0 0 0
16 18 1 0 0 0 0
3 2 2 0 0 0 0
3 4 1 0 0 0 0
5 3 1 0 0 0 0
16 15 1 0 0 0 0
19 50 1 1 0 0 0
15 14 1 0 0 0 0
9 10 1 0 0 0 0
8 7 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 6 0 0 0
13 11 2 0 0 0 0
11 12 1 0 0 0 0
5 7 1 0 0 0 0
22 23 1 0 0 0 0
2 32 1 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
9 37 1 1 0 0 0
8 36 1 1 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
13 42 1 0 0 0 0
25 55 1 1 0 0 0
20 51 1 6 0 0 0
26 56 1 6 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
10 38 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
M END
3D MOL for NP0035361 (trijugin C)
RDKit 3D
62 63 0 0 0 0 0 0 0 0999 V2000
-2.9294 3.5021 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 2.9163 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 3.4692 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 4.8265 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 2.7290 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 3.0661 3.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 1.6602 1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 0.9587 2.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0324 -0.0015 3.3797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0332 0.7326 4.6181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -0.7853 3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 0.0047 3.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 -2.1334 3.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -3.1723 3.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -3.8178 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 -2.9325 0.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0644 -3.0808 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -2.8841 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -1.6932 0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5732 -0.4766 -0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6160 0.3417 -0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.4875 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 1.2935 -2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 0.0639 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 0.3117 1.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2909 1.3513 0.4189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5080 1.5865 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 2.7053 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 4.4508 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 3.6614 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 2.8020 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 1.9159 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 5.3976 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 5.4292 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 4.7305 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 1.7144 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -0.6906 3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 1.6338 4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 0.8096 4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 0.4271 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 -0.6193 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -2.5717 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -2.7752 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 -3.9478 4.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 -4.7736 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -4.0603 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 -2.7506 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -4.1301 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -2.5065 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -1.4722 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 -0.8202 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 0.8671 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 2.3312 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 1.2626 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 -0.4154 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 0.9077 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 0.6409 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 2.2308 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 2.0669 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 3.2981 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 3.2928 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 2.6008 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 0
25 20 1 0
2 1 1 0
20 21 1 0
11 9 1 0
25 26 1 0
21 22 1 0
25 8 1 0
26 27 1 0
9 8 1 0
22 24 2 0
5 6 2 0
26 28 1 0
19 16 1 0
18 19 1 0
16 18 1 0
3 2 2 0
3 4 1 0
5 3 1 0
16 15 1 0
19 50 1 1
15 14 1 0
9 10 1 0
8 7 1 0
14 13 1 0
16 17 1 6
13 11 2 0
11 12 1 0
5 7 1 0
22 23 1 0
2 32 1 0
1 29 1 0
1 30 1 0
1 31 1 0
4 33 1 0
4 34 1 0
4 35 1 0
9 37 1 1
8 36 1 1
15 45 1 0
15 46 1 0
14 43 1 0
14 44 1 0
13 42 1 0
25 55 1 1
20 51 1 6
26 56 1 6
27 57 1 0
27 58 1 0
27 59 1 0
28 60 1 0
28 61 1 0
28 62 1 0
10 38 1 0
17 47 1 0
17 48 1 0
17 49 1 0
12 39 1 0
12 40 1 0
12 41 1 0
23 52 1 0
23 53 1 0
23 54 1 0
M END
3D SDF for NP0035361 (trijugin C)
Mrv1652306202120493D
62 63 0 0 0 0 999 V2000
-2.9294 3.5021 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 2.9163 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 3.4692 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 4.8265 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 2.7290 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 3.0661 3.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 1.6602 1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 0.9587 2.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0324 -0.0015 3.3797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0332 0.7326 4.6181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -0.7853 3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 0.0047 3.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 -2.1334 3.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -3.1723 3.3173 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8237 -3.8178 1.9300 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5709 -2.9325 0.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0644 -3.0808 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -2.8841 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -1.6932 0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5732 -0.4766 -0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6160 0.3417 -0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.4875 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 1.2935 -2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 0.0639 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 0.3117 1.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2909 1.3513 0.4189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5080 1.5865 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 2.7053 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 4.4508 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 3.6614 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 2.8020 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 1.9159 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 5.3976 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 5.4292 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 4.7305 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 1.7144 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -0.6906 3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 1.6338 4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 0.8096 4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 0.4271 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 -0.6193 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -2.5717 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -2.7752 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 -3.9478 4.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 -4.7736 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -4.0603 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 -2.7506 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -4.1301 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -2.5065 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -1.4722 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 -0.8202 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 0.8671 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 2.3312 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 1.2626 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 -0.4154 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 0.9077 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 0.6409 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 2.2308 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 2.0669 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 3.2981 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 3.2928 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 2.6008 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 0 0 0 0
25 20 1 0 0 0 0
2 1 1 0 0 0 0
20 21 1 0 0 0 0
11 9 1 0 0 0 0
25 26 1 0 0 0 0
21 22 1 0 0 0 0
25 8 1 0 0 0 0
26 27 1 0 0 0 0
9 8 1 0 0 0 0
22 24 2 0 0 0 0
5 6 2 0 0 0 0
26 28 1 0 0 0 0
19 16 1 0 0 0 0
18 19 1 0 0 0 0
16 18 1 0 0 0 0
3 2 2 0 0 0 0
3 4 1 0 0 0 0
5 3 1 0 0 0 0
16 15 1 0 0 0 0
19 50 1 1 0 0 0
15 14 1 0 0 0 0
9 10 1 0 0 0 0
8 7 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 6 0 0 0
13 11 2 0 0 0 0
11 12 1 0 0 0 0
5 7 1 0 0 0 0
22 23 1 0 0 0 0
2 32 1 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
9 37 1 1 0 0 0
8 36 1 1 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
13 42 1 0 0 0 0
25 55 1 1 0 0 0
20 51 1 6 0 0 0
26 56 1 6 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
10 38 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035361
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-16(12(2)3)19(26-15(6)23)20-22(7,28-20)11-9-10-14(5)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10-/t16-,17-,18+,19-,20+,22+/m0/s1
> <INCHI_KEY>
OBTMSZCOALAQMT-OQHWIXRGSA-N
> <FORMULA>
C22H34O6
> <MOLECULAR_WEIGHT>
394.508
> <EXACT_MASS>
394.235538815
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
42.7094187999999
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-2-(acetyloxy)-5-hydroxy-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
3.7193460503333324
> <ALOGPS_LOGS>
-3.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.588090018993483
> <JCHEM_PKA_STRONGEST_BASIC>
-3.41636942569225
> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001
> <JCHEM_REFRACTIVITY>
106.30989999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-2-(acetyloxy)-5-hydroxy-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 NP0035361 (trijugin C)
RDKit 3D
62 63 0 0 0 0 0 0 0 0999 V2000
-2.9294 3.5021 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 2.9163 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 3.4692 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 4.8265 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 2.7290 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 3.0661 3.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 1.6602 1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 0.9587 2.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0324 -0.0015 3.3797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0332 0.7326 4.6181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -0.7853 3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 0.0047 3.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 -2.1334 3.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -3.1723 3.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -3.8178 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 -2.9325 0.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0644 -3.0808 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -2.8841 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -1.6932 0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5732 -0.4766 -0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6160 0.3417 -0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.4875 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 1.2935 -2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 0.0639 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 0.3117 1.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2909 1.3513 0.4189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5080 1.5865 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 2.7053 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 4.4508 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 3.6614 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 2.8020 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 1.9159 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 5.3976 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 5.4292 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 4.7305 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 1.7144 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -0.6906 3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 1.6338 4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 0.8096 4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 0.4271 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 -0.6193 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -2.5717 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -2.7752 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 -3.9478 4.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 -4.7736 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -4.0603 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 -2.7506 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -4.1301 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -2.5065 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -1.4722 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 -0.8202 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 0.8671 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 2.3312 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 1.2626 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 -0.4154 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 0.9077 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 0.6409 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 2.2308 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 2.0669 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 3.2981 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 3.2928 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 2.6008 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 0
25 20 1 0
2 1 1 0
20 21 1 0
11 9 1 0
25 26 1 0
21 22 1 0
25 8 1 0
26 27 1 0
9 8 1 0
22 24 2 0
5 6 2 0
26 28 1 0
19 16 1 0
18 19 1 0
16 18 1 0
3 2 2 0
3 4 1 0
5 3 1 0
16 15 1 0
19 50 1 1
15 14 1 0
9 10 1 0
8 7 1 0
14 13 1 0
16 17 1 6
13 11 2 0
11 12 1 0
5 7 1 0
22 23 1 0
2 32 1 0
1 29 1 0
1 30 1 0
1 31 1 0
4 33 1 0
4 34 1 0
4 35 1 0
9 37 1 1
8 36 1 1
15 45 1 0
15 46 1 0
14 43 1 0
14 44 1 0
13 42 1 0
25 55 1 1
20 51 1 6
26 56 1 6
27 57 1 0
27 58 1 0
27 59 1 0
28 60 1 0
28 61 1 0
28 62 1 0
10 38 1 0
17 47 1 0
17 48 1 0
17 49 1 0
12 39 1 0
12 40 1 0
12 41 1 0
23 52 1 0
23 53 1 0
23 54 1 0
M END
PDB for NP0035361 (trijugin C)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 -2.929 3.502 -0.337 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.838 2.916 0.502 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.230 3.469 1.571 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.523 4.827 2.142 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.166 2.729 2.318 0.00 0.00 C+0 HETATM 6 O UNK 0 0.235 3.066 3.424 0.00 0.00 O+0 HETATM 7 O UNK 0 0.299 1.660 1.624 0.00 0.00 O+0 HETATM 8 C UNK 0 1.423 0.959 2.192 0.00 0.00 C+0 HETATM 9 C UNK 0 1.032 -0.002 3.380 0.00 0.00 C+0 HETATM 10 O UNK 0 1.033 0.733 4.618 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.272 -0.785 3.361 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.559 0.005 3.430 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.372 -2.133 3.356 0.00 0.00 C+0 HETATM 14 C UNK 0 0.716 -3.172 3.317 0.00 0.00 C+0 HETATM 15 C UNK 0 0.824 -3.818 1.930 0.00 0.00 C+0 HETATM 16 C UNK 0 1.571 -2.933 0.963 0.00 0.00 C+0 HETATM 17 C UNK 0 3.064 -3.081 0.950 0.00 0.00 C+0 HETATM 18 O UNK 0 1.014 -2.884 -0.360 0.00 0.00 O+0 HETATM 19 C UNK 0 0.856 -1.693 0.429 0.00 0.00 C+0 HETATM 20 C UNK 0 1.573 -0.477 -0.071 0.00 0.00 C+0 HETATM 21 O UNK 0 0.616 0.342 -0.765 0.00 0.00 O+0 HETATM 22 C UNK 0 0.788 0.488 -2.107 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.338 1.294 -2.679 0.00 0.00 C+0 HETATM 24 O UNK 0 1.726 0.064 -2.766 0.00 0.00 O+0 HETATM 25 C UNK 0 2.295 0.312 1.065 0.00 0.00 C+0 HETATM 26 C UNK 0 3.291 1.351 0.419 0.00 0.00 C+0 HETATM 27 C UNK 0 4.508 1.587 1.328 0.00 0.00 C+0 HETATM 28 C UNK 0 2.685 2.705 0.040 0.00 0.00 C+0 HETATM 29 H UNK 0 -3.315 4.451 0.040 0.00 0.00 H+0 HETATM 30 H UNK 0 -2.566 3.661 -1.357 0.00 0.00 H+0 HETATM 31 H UNK 0 -3.770 2.802 -0.382 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.547 1.916 0.184 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.595 5.398 2.262 0.00 0.00 H+0 HETATM 34 H UNK 0 -2.179 5.429 1.511 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.999 4.731 3.123 0.00 0.00 H+0 HETATM 36 H UNK 0 2.071 1.714 2.655 0.00 0.00 H+0 HETATM 37 H UNK 0 1.871 -0.691 3.504 0.00 0.00 H+0 HETATM 38 H UNK 0 0.693 1.634 4.439 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.497 0.810 4.168 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.801 0.427 2.453 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.410 -0.619 3.727 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.372 -2.572 3.369 0.00 0.00 H+0 HETATM 43 H UNK 0 1.682 -2.775 3.639 0.00 0.00 H+0 HETATM 44 H UNK 0 0.450 -3.948 4.047 0.00 0.00 H+0 HETATM 45 H UNK 0 1.354 -4.774 2.024 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.174 -4.060 1.542 0.00 0.00 H+0 HETATM 47 H UNK 0 3.490 -2.751 1.903 0.00 0.00 H+0 HETATM 48 H UNK 0 3.341 -4.130 0.802 0.00 0.00 H+0 HETATM 49 H UNK 0 3.539 -2.506 0.150 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.159 -1.472 0.732 0.00 0.00 H+0 HETATM 51 H UNK 0 2.350 -0.820 -0.764 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.297 0.867 -2.371 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.255 2.331 -2.348 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.288 1.263 -3.771 0.00 0.00 H+0 HETATM 55 H UNK 0 2.943 -0.415 1.570 0.00 0.00 H+0 HETATM 56 H UNK 0 3.691 0.908 -0.503 0.00 0.00 H+0 HETATM 57 H UNK 0 5.008 0.641 1.561 0.00 0.00 H+0 HETATM 58 H UNK 0 5.241 2.231 0.830 0.00 0.00 H+0 HETATM 59 H UNK 0 4.231 2.067 2.271 0.00 0.00 H+0 HETATM 60 H UNK 0 2.425 3.298 0.922 0.00 0.00 H+0 HETATM 61 H UNK 0 3.408 3.293 -0.537 0.00 0.00 H+0 HETATM 62 H UNK 0 1.791 2.601 -0.578 0.00 0.00 H+0 CONECT 1 2 29 30 31 CONECT 2 1 3 32 CONECT 3 2 4 5 CONECT 4 3 33 34 35 CONECT 5 6 3 7 CONECT 6 5 CONECT 7 8 5 CONECT 8 25 9 7 36 CONECT 9 11 8 10 37 CONECT 10 9 38 CONECT 11 9 13 12 CONECT 12 11 39 40 41 CONECT 13 14 11 42 CONECT 14 15 13 43 44 CONECT 15 16 14 45 46 CONECT 16 19 18 15 17 CONECT 17 16 47 48 49 CONECT 18 19 16 CONECT 19 20 16 18 50 CONECT 20 19 25 21 51 CONECT 21 20 22 CONECT 22 21 24 23 CONECT 23 22 52 53 54 CONECT 24 22 CONECT 25 20 26 8 55 CONECT 26 25 27 28 56 CONECT 27 26 57 58 59 CONECT 28 26 60 61 62 CONECT 29 1 CONECT 30 1 CONECT 31 1 CONECT 32 2 CONECT 33 4 CONECT 34 4 CONECT 35 4 CONECT 36 8 CONECT 37 9 CONECT 38 10 CONECT 39 12 CONECT 40 12 CONECT 41 12 CONECT 42 13 CONECT 43 14 CONECT 44 14 CONECT 45 15 CONECT 46 15 CONECT 47 17 CONECT 48 17 CONECT 49 17 CONECT 50 19 CONECT 51 20 CONECT 52 23 CONECT 53 23 CONECT 54 23 CONECT 55 25 CONECT 56 26 CONECT 57 27 CONECT 58 27 CONECT 59 27 CONECT 60 28 CONECT 61 28 CONECT 62 28 MASTER 0 0 0 0 0 0 0 0 62 0 126 0 END SMILES for NP0035361 (trijugin C)[H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0035361 (trijugin C)InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-16(12(2)3)19(26-15(6)23)20-22(7,28-20)11-9-10-14(5)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10-/t16-,17-,18+,19-,20+,22+/m0/s1 3D Structure for NP0035361 (trijugin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C22H34O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 394.5080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 394.23554 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3S,4R,5S,6Z,10R)-2-(acetyloxy)-5-hydroxy-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,4R,5S,6Z,10R)-2-(acetyloxy)-5-hydroxy-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@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-16(12(2)3)19(26-15(6)23)20-22(7,28-20)11-9-10-14(5)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10-/t16-,17-,18+,19-,20+,22+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OBTMSZCOALAQMT-OQHWIXRGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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