Showing NP-Card for Zaragozic acid D (NP0022847)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:00:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022847 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Zaragozic acid D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Zaragozic acid D is found in Amauroascus niger. Based on a literature review very few articles have been published on (3S,4S,6R,7R)-1-[(4R,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-(octanoyloxy)-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0022847 (Zaragozic acid D)
Mrv1652307042108113D
94 96 0 0 0 0 999 V2000
11.1305 -0.4586 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8620 -1.2235 -0.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4480 -1.0399 0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1527 0.4192 0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7587 0.6442 1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7062 0.1902 0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3315 0.4568 0.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2654 0.0377 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 -0.4839 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 0.1945 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -0.1539 -0.6955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8459 0.8644 -1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5586 0.8685 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 0.3087 -0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6703 0.7420 -1.1359 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7963 2.2249 -1.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9786 2.6771 -1.9192 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3409 2.2635 -1.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4319 0.8740 -1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 0.1544 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -1.3196 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 0.7833 -3.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 2.9716 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0788 2.7757 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 2.6466 -0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6275 1.2378 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5504 0.5565 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8821 -0.8175 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2410 -1.5386 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5777 -2.8780 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5553 -3.4478 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1928 -2.7123 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8838 -1.4049 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 0.7488 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 -0.1026 1.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7292 0.6648 2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.1772 3.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 2.0620 2.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 -1.1911 1.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2400 -1.0371 1.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 -2.4738 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -3.1954 2.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -2.8789 1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 -1.2771 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5434 -2.5801 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -3.3567 -1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -2.9537 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -1.0468 -0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3922 0.6004 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3116 -0.5460 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0437 -0.9170 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0644 -2.2842 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5823 -0.8593 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3146 -1.6528 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7834 -1.3652 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4030 1.0227 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8415 0.7313 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 1.7385 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6055 0.1776 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8120 -0.8566 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7993 0.8228 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 1.5418 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 -0.0913 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -0.5866 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 1.8806 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 1.3726 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 0.2966 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 0.3013 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 2.5661 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 2.6508 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 3.8107 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 2.3706 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 2.6119 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1879 -1.6384 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 -1.8167 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 -1.6894 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 4.0940 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 3.5932 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 2.7304 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 1.8170 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 2.9601 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7045 3.2489 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 0.7160 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1002 1.0906 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4624 -1.1603 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0657 -3.4569 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8667 -4.4901 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9664 -3.1591 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4000 -0.8294 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 -0.5309 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 2.5073 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -1.5618 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -2.8659 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -2.8684 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
14 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
39 44 1 0 0 0 0
44 45 1 1 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
44 11 1 0 0 0 0
48 14 1 0 0 0 0
33 28 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
2 52 1 0 0 0 0
2 53 1 0 0 0 0
3 54 1 0 0 0 0
3 55 1 0 0 0 0
4 56 1 0 0 0 0
4 57 1 0 0 0 0
5 58 1 0 0 0 0
5 59 1 0 0 0 0
6 60 1 0 0 0 0
6 61 1 0 0 0 0
7 62 1 0 0 0 0
7 63 1 0 0 0 0
11 64 1 6 0 0 0
12 65 1 1 0 0 0
13 66 1 0 0 0 0
15 67 1 0 0 0 0
15 68 1 0 0 0 0
16 69 1 0 0 0 0
16 70 1 0 0 0 0
17 71 1 0 0 0 0
17 72 1 0 0 0 0
18 73 1 6 0 0 0
21 74 1 0 0 0 0
21 75 1 0 0 0 0
21 76 1 0 0 0 0
23 77 1 6 0 0 0
24 78 1 0 0 0 0
24 79 1 0 0 0 0
24 80 1 0 0 0 0
25 81 1 0 0 0 0
25 82 1 0 0 0 0
26 83 1 0 0 0 0
27 84 1 0 0 0 0
29 85 1 0 0 0 0
30 86 1 0 0 0 0
31 87 1 0 0 0 0
32 88 1 0 0 0 0
33 89 1 0 0 0 0
35 90 1 1 0 0 0
38 91 1 0 0 0 0
40 92 1 0 0 0 0
43 93 1 0 0 0 0
47 94 1 0 0 0 0
M END
3D MOL for NP0022847 (Zaragozic acid D)
RDKit 3D
94 96 0 0 0 0 0 0 0 0999 V2000
11.1305 -0.4586 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8620 -1.2235 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4480 -1.0399 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1527 0.4192 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7587 0.6442 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7062 0.1902 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3315 0.4568 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 0.0377 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 -0.4839 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 0.1945 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -0.1539 -0.6955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8459 0.8644 -1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5586 0.8685 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 0.3087 -0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6703 0.7420 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 2.2249 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 2.6771 -1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 2.2635 -1.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4319 0.8740 -1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 0.1544 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -1.3196 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 0.7833 -3.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 2.9716 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0788 2.7757 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 2.6466 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6275 1.2378 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5504 0.5565 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8821 -0.8175 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2410 -1.5386 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5777 -2.8780 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5553 -3.4478 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1928 -2.7123 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8838 -1.4049 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 0.7488 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 -0.1026 1.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7292 0.6648 2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.1772 3.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 2.0620 2.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 -1.1911 1.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2400 -1.0371 1.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 -2.4738 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -3.1954 2.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -2.8789 1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 -1.2771 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5434 -2.5801 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -3.3567 -1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -2.9537 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -1.0468 -0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3922 0.6004 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3116 -0.5460 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0437 -0.9170 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0644 -2.2842 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5823 -0.8593 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3146 -1.6528 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7834 -1.3652 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4030 1.0227 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8415 0.7313 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 1.7385 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6055 0.1776 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8120 -0.8566 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7993 0.8228 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 1.5418 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 -0.0913 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -0.5866 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 1.8806 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 1.3726 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 0.2966 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 0.3013 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 2.5661 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 2.6508 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 3.8107 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 2.3706 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 2.6119 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1879 -1.6384 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 -1.8167 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 -1.6894 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 4.0940 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 3.5932 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 2.7304 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 1.8170 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 2.9601 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7045 3.2489 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 0.7160 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1002 1.0906 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4624 -1.1603 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0657 -3.4569 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8667 -4.4901 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9664 -3.1591 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4000 -0.8294 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 -0.5309 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 2.5073 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -1.5618 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -2.8659 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -2.8684 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 6
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
14 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 1 1
39 41 1 0
41 42 2 0
41 43 1 0
39 44 1 0
44 45 1 1
45 46 2 0
45 47 1 0
44 48 1 0
44 11 1 0
48 14 1 0
33 28 1 0
1 49 1 0
1 50 1 0
1 51 1 0
2 52 1 0
2 53 1 0
3 54 1 0
3 55 1 0
4 56 1 0
4 57 1 0
5 58 1 0
5 59 1 0
6 60 1 0
6 61 1 0
7 62 1 0
7 63 1 0
11 64 1 6
12 65 1 1
13 66 1 0
15 67 1 0
15 68 1 0
16 69 1 0
16 70 1 0
17 71 1 0
17 72 1 0
18 73 1 6
21 74 1 0
21 75 1 0
21 76 1 0
23 77 1 6
24 78 1 0
24 79 1 0
24 80 1 0
25 81 1 0
25 82 1 0
26 83 1 0
27 84 1 0
29 85 1 0
30 86 1 0
31 87 1 0
32 88 1 0
33 89 1 0
35 90 1 1
38 91 1 0
40 92 1 0
43 93 1 0
47 94 1 0
M END
3D SDF for NP0022847 (Zaragozic acid D)
Mrv1652307042108113D
94 96 0 0 0 0 999 V2000
11.1305 -0.4586 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8620 -1.2235 -0.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4480 -1.0399 0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1527 0.4192 0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7587 0.6442 1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7062 0.1902 0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3315 0.4568 0.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2654 0.0377 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 -0.4839 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 0.1945 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -0.1539 -0.6955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8459 0.8644 -1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5586 0.8685 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 0.3087 -0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6703 0.7420 -1.1359 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7963 2.2249 -1.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9786 2.6771 -1.9192 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3409 2.2635 -1.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4319 0.8740 -1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 0.1544 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -1.3196 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 0.7833 -3.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 2.9716 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0788 2.7757 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 2.6466 -0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6275 1.2378 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5504 0.5565 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8821 -0.8175 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2410 -1.5386 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5777 -2.8780 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5553 -3.4478 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1928 -2.7123 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8838 -1.4049 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 0.7488 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 -0.1026 1.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7292 0.6648 2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.1772 3.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 2.0620 2.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 -1.1911 1.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2400 -1.0371 1.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 -2.4738 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -3.1954 2.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -2.8789 1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 -1.2771 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5434 -2.5801 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -3.3567 -1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -2.9537 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -1.0468 -0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3922 0.6004 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3116 -0.5460 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0437 -0.9170 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0644 -2.2842 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5823 -0.8593 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3146 -1.6528 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7834 -1.3652 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4030 1.0227 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8415 0.7313 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 1.7385 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6055 0.1776 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8120 -0.8566 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7993 0.8228 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 1.5418 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 -0.0913 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -0.5866 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 1.8806 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 1.3726 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 0.2966 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 0.3013 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 2.5661 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 2.6508 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 3.8107 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 2.3706 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 2.6119 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1879 -1.6384 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 -1.8167 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 -1.6894 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 4.0940 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 3.5932 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 2.7304 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 1.8170 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 2.9601 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7045 3.2489 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 0.7160 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1002 1.0906 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4624 -1.1603 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0657 -3.4569 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8667 -4.4901 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9664 -3.1591 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4000 -0.8294 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 -0.5309 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 2.5073 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -1.5618 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -2.8659 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -2.8684 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
14 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
39 44 1 0 0 0 0
44 45 1 1 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
44 11 1 0 0 0 0
48 14 1 0 0 0 0
33 28 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
2 52 1 0 0 0 0
2 53 1 0 0 0 0
3 54 1 0 0 0 0
3 55 1 0 0 0 0
4 56 1 0 0 0 0
4 57 1 0 0 0 0
5 58 1 0 0 0 0
5 59 1 0 0 0 0
6 60 1 0 0 0 0
6 61 1 0 0 0 0
7 62 1 0 0 0 0
7 63 1 0 0 0 0
11 64 1 6 0 0 0
12 65 1 1 0 0 0
13 66 1 0 0 0 0
15 67 1 0 0 0 0
15 68 1 0 0 0 0
16 69 1 0 0 0 0
16 70 1 0 0 0 0
17 71 1 0 0 0 0
17 72 1 0 0 0 0
18 73 1 6 0 0 0
21 74 1 0 0 0 0
21 75 1 0 0 0 0
21 76 1 0 0 0 0
23 77 1 6 0 0 0
24 78 1 0 0 0 0
24 79 1 0 0 0 0
24 80 1 0 0 0 0
25 81 1 0 0 0 0
25 82 1 0 0 0 0
26 83 1 0 0 0 0
27 84 1 0 0 0 0
29 85 1 0 0 0 0
30 86 1 0 0 0 0
31 87 1 0 0 0 0
32 88 1 0 0 0 0
33 89 1 0 0 0 0
35 90 1 1 0 0 0
38 91 1 0 0 0 0
40 92 1 0 0 0 0
43 93 1 0 0 0 0
47 94 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022847
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]2(O[C@@](C(=O)O[H])([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2([H])O[H])[C@]1(O[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21-,24-,26-,27-,28-,32-,33-,34-/m1/s1
> <INCHI_KEY>
CGQGIYLITCUENM-FNYWOIRSSA-N
> <FORMULA>
C34H46O14
> <MOLECULAR_WEIGHT>
678.728
> <EXACT_MASS>
678.288756161
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
69.26909357543721
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,4S,5S,6R,7R)-1-[(4R,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-(octanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
> <ALOGPS_LOGP>
2.87
> <JCHEM_LOGP>
4.966747981666665
> <ALOGPS_LOGS>
-4.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.256655972627013
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.422632013666025
> <JCHEM_PKA_STRONGEST_BASIC>
-4.033597207297459
> <JCHEM_POLAR_SURFACE_AREA>
223.42
> <JCHEM_REFRACTIVITY>
165.47720000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.80e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,5S,6R,7R)-1-[(4R,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-(octanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022847 (Zaragozic acid D)
RDKit 3D
94 96 0 0 0 0 0 0 0 0999 V2000
11.1305 -0.4586 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8620 -1.2235 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4480 -1.0399 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1527 0.4192 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7587 0.6442 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7062 0.1902 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3315 0.4568 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 0.0377 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 -0.4839 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 0.1945 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -0.1539 -0.6955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8459 0.8644 -1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5586 0.8685 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 0.3087 -0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6703 0.7420 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 2.2249 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 2.6771 -1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 2.2635 -1.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4319 0.8740 -1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 0.1544 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -1.3196 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 0.7833 -3.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 2.9716 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0788 2.7757 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 2.6466 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6275 1.2378 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5504 0.5565 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8821 -0.8175 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2410 -1.5386 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5777 -2.8780 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5553 -3.4478 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1928 -2.7123 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8838 -1.4049 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 0.7488 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 -0.1026 1.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7292 0.6648 2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.1772 3.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 2.0620 2.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 -1.1911 1.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2400 -1.0371 1.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 -2.4738 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -3.1954 2.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -2.8789 1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 -1.2771 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5434 -2.5801 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -3.3567 -1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -2.9537 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -1.0468 -0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3922 0.6004 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3116 -0.5460 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0437 -0.9170 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0644 -2.2842 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5823 -0.8593 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3146 -1.6528 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7834 -1.3652 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4030 1.0227 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8415 0.7313 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 1.7385 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6055 0.1776 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8120 -0.8566 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7993 0.8228 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 1.5418 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 -0.0913 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -0.5866 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 1.8806 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 1.3726 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 0.2966 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 0.3013 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 2.5661 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 2.6508 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 3.8107 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 2.3706 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 2.6119 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1879 -1.6384 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 -1.8167 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 -1.6894 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 4.0940 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 3.5932 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 2.7304 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 1.8170 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 2.9601 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7045 3.2489 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 0.7160 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1002 1.0906 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4624 -1.1603 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0657 -3.4569 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8667 -4.4901 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9664 -3.1591 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4000 -0.8294 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 -0.5309 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 2.5073 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -1.5618 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -2.8659 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -2.8684 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 6
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
14 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 1 1
39 41 1 0
41 42 2 0
41 43 1 0
39 44 1 0
44 45 1 1
45 46 2 0
45 47 1 0
44 48 1 0
44 11 1 0
48 14 1 0
33 28 1 0
1 49 1 0
1 50 1 0
1 51 1 0
2 52 1 0
2 53 1 0
3 54 1 0
3 55 1 0
4 56 1 0
4 57 1 0
5 58 1 0
5 59 1 0
6 60 1 0
6 61 1 0
7 62 1 0
7 63 1 0
11 64 1 6
12 65 1 1
13 66 1 0
15 67 1 0
15 68 1 0
16 69 1 0
16 70 1 0
17 71 1 0
17 72 1 0
18 73 1 6
21 74 1 0
21 75 1 0
21 76 1 0
23 77 1 6
24 78 1 0
24 79 1 0
24 80 1 0
25 81 1 0
25 82 1 0
26 83 1 0
27 84 1 0
29 85 1 0
30 86 1 0
31 87 1 0
32 88 1 0
33 89 1 0
35 90 1 1
38 91 1 0
40 92 1 0
43 93 1 0
47 94 1 0
M END
PDB for NP0022847 (Zaragozic acid D)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 11.130 -0.459 -1.471 0.00 0.00 C+0 HETATM 2 C UNK 0 10.862 -1.224 -0.194 0.00 0.00 C+0 HETATM 3 C UNK 0 9.448 -1.040 0.288 0.00 0.00 C+0 HETATM 4 C UNK 0 9.153 0.419 0.564 0.00 0.00 C+0 HETATM 5 C UNK 0 7.759 0.644 1.046 0.00 0.00 C+0 HETATM 6 C UNK 0 6.706 0.190 0.056 0.00 0.00 C+0 HETATM 7 C UNK 0 5.332 0.457 0.631 0.00 0.00 C+0 HETATM 8 C UNK 0 4.265 0.038 -0.280 0.00 0.00 C+0 HETATM 9 O UNK 0 4.406 -0.484 -1.411 0.00 0.00 O+0 HETATM 10 O UNK 0 2.936 0.195 0.060 0.00 0.00 O+0 HETATM 11 C UNK 0 1.843 -0.154 -0.696 0.00 0.00 C+0 HETATM 12 C UNK 0 0.846 0.864 -1.050 0.00 0.00 C+0 HETATM 13 O UNK 0 0.559 0.869 -2.431 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.404 0.309 -0.373 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.670 0.742 -1.136 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.796 2.225 -1.172 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.979 2.677 -1.919 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.341 2.264 -1.486 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.432 0.874 -1.506 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.108 0.154 -2.473 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.194 -1.320 -2.476 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.685 0.783 -3.407 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.930 2.972 -0.330 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.079 2.776 0.910 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.366 2.647 -0.012 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.628 1.238 0.323 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.550 0.557 -0.330 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.882 -0.818 -0.084 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.241 -1.539 0.882 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.578 -2.878 1.105 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.555 -3.448 0.340 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.193 -2.712 -0.628 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.884 -1.405 -0.865 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.410 0.749 0.915 0.00 0.00 O+0 HETATM 35 C UNK 0 0.024 -0.103 1.879 0.00 0.00 C+0 HETATM 36 C UNK 0 0.729 0.665 2.935 0.00 0.00 C+0 HETATM 37 O UNK 0 1.253 0.177 3.957 0.00 0.00 O+0 HETATM 38 O UNK 0 0.836 2.062 2.810 0.00 0.00 O+0 HETATM 39 C UNK 0 0.967 -1.191 1.420 0.00 0.00 C+0 HETATM 40 O UNK 0 2.240 -1.037 1.969 0.00 0.00 O+0 HETATM 41 C UNK 0 0.429 -2.474 1.911 0.00 0.00 C+0 HETATM 42 O UNK 0 1.106 -3.195 2.665 0.00 0.00 O+0 HETATM 43 O UNK 0 -0.833 -2.879 1.534 0.00 0.00 O+0 HETATM 44 C UNK 0 1.015 -1.277 -0.086 0.00 0.00 C+0 HETATM 45 C UNK 0 1.543 -2.580 -0.501 0.00 0.00 C+0 HETATM 46 O UNK 0 0.834 -3.357 -1.171 0.00 0.00 O+0 HETATM 47 O UNK 0 2.820 -2.954 -0.156 0.00 0.00 O+0 HETATM 48 O UNK 0 -0.278 -1.047 -0.533 0.00 0.00 O+0 HETATM 49 H UNK 0 11.392 0.600 -1.269 0.00 0.00 H+0 HETATM 50 H UNK 0 10.312 -0.546 -2.200 0.00 0.00 H+0 HETATM 51 H UNK 0 12.044 -0.917 -1.923 0.00 0.00 H+0 HETATM 52 H UNK 0 11.064 -2.284 -0.390 0.00 0.00 H+0 HETATM 53 H UNK 0 11.582 -0.859 0.576 0.00 0.00 H+0 HETATM 54 H UNK 0 9.315 -1.653 1.191 0.00 0.00 H+0 HETATM 55 H UNK 0 8.783 -1.365 -0.549 0.00 0.00 H+0 HETATM 56 H UNK 0 9.403 1.023 -0.328 0.00 0.00 H+0 HETATM 57 H UNK 0 9.841 0.731 1.373 0.00 0.00 H+0 HETATM 58 H UNK 0 7.633 1.738 1.202 0.00 0.00 H+0 HETATM 59 H UNK 0 7.606 0.178 2.036 0.00 0.00 H+0 HETATM 60 H UNK 0 6.812 -0.857 -0.230 0.00 0.00 H+0 HETATM 61 H UNK 0 6.799 0.823 -0.872 0.00 0.00 H+0 HETATM 62 H UNK 0 5.279 1.542 0.856 0.00 0.00 H+0 HETATM 63 H UNK 0 5.208 -0.091 1.591 0.00 0.00 H+0 HETATM 64 H UNK 0 2.235 -0.587 -1.644 0.00 0.00 H+0 HETATM 65 H UNK 0 0.974 1.881 -0.742 0.00 0.00 H+0 HETATM 66 H UNK 0 1.277 1.373 -2.879 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.630 0.297 -2.138 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.508 0.301 -0.584 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.893 2.566 -1.817 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.643 2.651 -0.169 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.012 3.811 -1.983 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.894 2.371 -3.007 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.008 2.612 -2.389 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.188 -1.638 -2.884 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.432 -1.817 -3.075 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.128 -1.689 -1.416 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.945 4.094 -0.534 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.361 3.593 1.053 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.807 2.730 1.768 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.535 1.817 0.910 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.030 2.960 -0.866 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.705 3.249 0.858 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.076 0.716 1.109 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.100 1.091 -1.119 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.462 -1.160 1.523 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.066 -3.457 1.877 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.867 -4.490 0.462 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.966 -3.159 -1.235 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.400 -0.829 -1.641 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.896 -0.531 2.377 0.00 0.00 H+0 HETATM 91 H UNK 0 1.748 2.507 2.875 0.00 0.00 H+0 HETATM 92 H UNK 0 2.316 -1.562 2.787 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.207 -2.866 0.605 0.00 0.00 H+0 HETATM 94 H UNK 0 3.106 -2.868 0.810 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 52 53 CONECT 3 2 4 54 55 CONECT 4 3 5 56 57 CONECT 5 4 6 58 59 CONECT 6 5 7 60 61 CONECT 7 6 8 62 63 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 44 64 CONECT 12 11 13 14 65 CONECT 13 12 66 CONECT 14 12 15 34 48 CONECT 15 14 16 67 68 CONECT 16 15 17 69 70 CONECT 17 16 18 71 72 CONECT 18 17 19 23 73 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 74 75 76 CONECT 22 20 CONECT 23 18 24 25 77 CONECT 24 23 78 79 80 CONECT 25 23 26 81 82 CONECT 26 25 27 83 CONECT 27 26 28 84 CONECT 28 27 29 33 CONECT 29 28 30 85 CONECT 30 29 31 86 CONECT 31 30 32 87 CONECT 32 31 33 88 CONECT 33 32 28 89 CONECT 34 14 35 CONECT 35 34 36 39 90 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 91 CONECT 39 35 40 41 44 CONECT 40 39 92 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 93 CONECT 44 39 45 48 11 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 94 CONECT 48 44 14 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 2 CONECT 53 2 CONECT 54 3 CONECT 55 3 CONECT 56 4 CONECT 57 4 CONECT 58 5 CONECT 59 5 CONECT 60 6 CONECT 61 6 CONECT 62 7 CONECT 63 7 CONECT 64 11 CONECT 65 12 CONECT 66 13 CONECT 67 15 CONECT 68 15 CONECT 69 16 CONECT 70 16 CONECT 71 17 CONECT 72 17 CONECT 73 18 CONECT 74 21 CONECT 75 21 CONECT 76 21 CONECT 77 23 CONECT 78 24 CONECT 79 24 CONECT 80 24 CONECT 81 25 CONECT 82 25 CONECT 83 26 CONECT 84 27 CONECT 85 29 CONECT 86 30 CONECT 87 31 CONECT 88 32 CONECT 89 33 CONECT 90 35 CONECT 91 38 CONECT 92 40 CONECT 93 43 CONECT 94 47 MASTER 0 0 0 0 0 0 0 0 94 0 192 0 END SMILES for NP0022847 (Zaragozic acid D)[H]OC(=O)[C@@]1([H])O[C@@]2(O[C@@](C(=O)O[H])([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2([H])O[H])[C@]1(O[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0022847 (Zaragozic acid D)InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21-,24-,26-,27-,28-,32-,33-,34-/m1/s1 3D Structure for NP0022847 (Zaragozic acid D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C34H46O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 678.7280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 678.28876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,4S,5S,6R,7R)-1-[(4R,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-(octanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,4S,5S,6R,7R)-1-[(4R,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-(octanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(=O)O[C@@H]1[C@@H](O)C2(CCC[C@@H](OC(C)=O)[C@H](C)C\C=C\C3=CC=CC=C3)OC1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21-,24-,26-,27-,28-,32?,33-,34?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CGQGIYLITCUENM-FNYWOIRSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007019 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585075 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
