Showing NP-Card for Zaragozic acid F-10863A (NP0023462)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:32:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023462 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Zaragozic acid F-10863A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Zaragozic acid F-10863A is found in Mollisia and Mollisia sp. SANK 10294. Based on a literature review very few articles have been published on (3S,4S,6R,7R)-1-[(7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0023462 (Zaragozic acid F-10863A)
Mrv1652307042108183D
105108 0 0 0 0 999 V2000
5.0222 -3.2930 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -1.9777 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 -1.8513 3.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 -0.8511 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4056 0.4114 2.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0778 1.0418 2.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0626 0.3491 3.2663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5555 -0.9694 2.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8342 -0.9400 1.5234 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6794 -0.4968 0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 -1.3999 -0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5204 -1.0102 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1953 0.0366 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 -1.7953 -2.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 -1.4206 -0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1692 -0.0924 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -2.2336 -2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -1.6556 -3.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 -3.5757 -2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -1.9608 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4038 -3.1417 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 -3.0566 -1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 -4.3232 0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -2.2104 1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 -0.8692 0.8546 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0660 -0.7966 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8877 -2.5025 -0.4115 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1144 -1.8360 0.8585 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8080 -0.5589 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5295 -0.1305 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.6589 2.6079 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6401 3.4655 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9354 3.1693 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 1.9742 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 -0.1026 1.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8379 -0.0792 2.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 1.3891 1.4185 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2032 2.7150 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 0.7876 1.2766 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5273 1.6340 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0798 1.2281 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9576 2.0763 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3080 3.3609 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1488 4.1616 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6885 3.6607 -2.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3744 2.3838 -3.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5335 1.6032 -2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -3.7867 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -3.2147 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 -3.9397 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 0.3449 3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 2.0782 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 1.3260 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 1.0491 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 0.3543 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -1.2568 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -1.8016 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -2.3956 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -2.7460 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 0.0317 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3756 -4.8161 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 -1.3855 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 1.7641 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 0.5315 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9287 -2.4212 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9008 -2.7351 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1865 4.3884 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6817 1.7494 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4155 0.6761 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7475 1.3657 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1215 3.3251 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 2.6675 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 3.2630 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0521 0.6685 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 -0.2188 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7231 2.6224 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8846 0.2233 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9135 3.8011 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3830 5.1775 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3479 4.3191 -3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8203 2.0114 -4.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2762 0.5945 -2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 43 1 0 0 0 0
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14 67 1 0 0 0 0
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31 76 1 0 0 0 0
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32 78 1 0 0 0 0
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33 80 1 0 0 0 0
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34 82 1 0 0 0 0
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36 85 1 0 0 0 0
38 86 1 0 0 0 0
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41 89 1 0 0 0 0
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48 99 1 0 0 0 0
49100 1 0 0 0 0
51101 1 0 0 0 0
52102 1 0 0 0 0
53103 1 0 0 0 0
54104 1 0 0 0 0
55105 1 0 0 0 0
M END
3D MOL for NP0023462 (Zaragozic acid F-10863A)
RDKit 3D
105108 0 0 0 0 0 0 0 0999 V2000
5.0222 -3.2930 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -1.9777 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 -1.8513 3.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 -0.8511 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4056 0.4114 2.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0778 1.0418 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 0.3491 3.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -0.9694 2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 -0.9400 1.5234 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6794 -0.4968 0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 -1.3999 -0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5204 -1.0102 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1953 0.0366 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 -1.7953 -2.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 -1.4206 -0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1692 -0.0924 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -2.2336 -2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -1.6556 -3.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 -3.5757 -2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -1.9608 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.2568 -3.0566 -1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 -4.3232 0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.2032 2.7150 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 0.7876 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5273 1.6340 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0798 1.2281 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9576 2.0763 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3080 3.3609 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9049 0.3449 3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 2.0782 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 1.3260 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 1.0491 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8846 0.2233 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.8203 2.0114 -4.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
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35 84 1 0
36 85 1 0
38 86 1 0
39 87 1 0
40 88 1 0
41 89 1 0
42 90 1 0
43 91 1 6
44 92 1 0
45 93 1 6
46 94 1 0
46 95 1 0
46 96 1 0
47 97 1 0
47 98 1 0
48 99 1 0
49100 1 0
51101 1 0
52102 1 0
53103 1 0
54104 1 0
55105 1 0
M END
3D SDF for NP0023462 (Zaragozic acid F-10863A)
Mrv1652307042108183D
105108 0 0 0 0 999 V2000
5.0222 -3.2930 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -1.9777 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 -1.8513 3.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 -0.8511 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4056 0.4114 2.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0778 1.0418 2.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0626 0.3491 3.2663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5555 -0.9694 2.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8342 -0.9400 1.5234 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6794 -0.4968 0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 -1.3999 -0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5204 -1.0102 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1953 0.0366 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 -1.7953 -2.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 -1.4206 -0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1692 -0.0924 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -2.2336 -2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -1.6556 -3.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 -3.5757 -2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -1.9608 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4038 -3.1417 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 -3.0566 -1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 -4.3232 0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -2.2104 1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 -0.8692 0.8546 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0627 -0.1275 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 -0.1201 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0660 -0.7966 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0649 0.6489 -1.3107 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5009 0.4586 -1.6415 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9592 -0.8233 -2.1750 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9963 -2.0909 -1.4862 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8877 -2.5025 -0.4115 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1144 -1.8360 0.8585 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8080 -0.5589 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5295 -0.1305 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2585 1.1234 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9743 1.4259 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6589 2.6079 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6401 3.4655 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9354 3.1693 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 1.9742 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 -0.1026 1.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8379 -0.0792 2.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 1.3891 1.4185 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2032 2.7150 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 0.7876 1.2766 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5273 1.6340 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0798 1.2281 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9576 2.0763 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3080 3.3609 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1488 4.1616 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6885 3.6607 -2.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3744 2.3838 -3.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5335 1.6032 -2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -3.7867 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -3.2147 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 -3.9397 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 0.3449 3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 2.0782 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 1.3260 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 1.0491 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 0.3543 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -1.2568 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -1.8016 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -2.3956 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -2.7460 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 0.0317 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -4.1849 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -4.8161 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 -1.3855 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 1.7641 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 0.5315 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 1.2945 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0627 0.8338 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4223 -0.9855 -3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0154 -0.6251 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1397 -2.9422 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9287 -2.4212 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9008 -2.7351 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5999 -3.6140 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2304 -1.8104 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8104 -2.5448 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7214 0.0406 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5878 -0.7927 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9668 0.7179 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2144 2.8308 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1865 4.3884 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8976 3.8154 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6817 1.7494 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 0.9314 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 0.6761 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7475 1.3657 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1215 3.3251 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 2.6675 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 3.2630 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0521 0.6685 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 -0.2188 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7231 2.6224 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8846 0.2233 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9135 3.8011 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3830 5.1775 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3479 4.3191 -3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8203 2.0114 -4.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2762 0.5945 -2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 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
9 8 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 6 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
25 43 1 0 0 0 0
43 44 1 0 0 0 0
5 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
24 9 1 0 0 0 0
42 37 1 0 0 0 0
55 50 1 0 0 0 0
43 9 1 0 0 0 0
1 56 1 0 0 0 0
1 57 1 0 0 0 0
1 58 1 0 0 0 0
5 59 1 1 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
8 64 1 0 0 0 0
8 65 1 0 0 0 0
11 66 1 1 0 0 0
14 67 1 0 0 0 0
16 68 1 0 0 0 0
19 69 1 0 0 0 0
23 70 1 0 0 0 0
25 71 1 1 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 0 0 0 0
40 88 1 0 0 0 0
41 89 1 0 0 0 0
42 90 1 0 0 0 0
43 91 1 6 0 0 0
44 92 1 0 0 0 0
45 93 1 6 0 0 0
46 94 1 0 0 0 0
46 95 1 0 0 0 0
46 96 1 0 0 0 0
47 97 1 0 0 0 0
47 98 1 0 0 0 0
48 99 1 0 0 0 0
49100 1 0 0 0 0
51101 1 0 0 0 0
52102 1 0 0 0 0
53103 1 0 0 0 0
54104 1 0 0 0 0
55105 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023462
> <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])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[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/C41H50O14/c1-27(17-15-23-30-21-12-8-13-22-30)31(52-28(2)42)24-16-26-39-33(44)34(41(55-39,38(49)50)40(51,37(47)48)35(54-39)36(45)46)53-32(43)25-14-6-4-3-5-9-18-29-19-10-7-11-20-29/h7-13,15,18-23,27,31,33-35,44,51H,3-6,14,16-17,24-26H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)/b18-9+,23-15+/t27-,31+,33+,34+,35+,39+,40+,41+/m0/s1
> <INCHI_KEY>
DAIUNLCLMAJMGY-HJWTWWBJSA-N
> <FORMULA>
C41H50O14
> <MOLECULAR_WEIGHT>
766.837
> <EXACT_MASS>
766.32005629
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
105
> <JCHEM_AVERAGE_POLARIZABILITY>
80.05692050787613
> <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,5S,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
6.7104676276666675
> <ALOGPS_LOGS>
-6.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.256655972627012
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.422632013666025
> <JCHEM_PKA_STRONGEST_BASIC>
-4.033597207297459
> <JCHEM_POLAR_SURFACE_AREA>
223.41999999999993
> <JCHEM_REFRACTIVITY>
195.89079999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.08e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,5S,6R,7R)-1-[(4R,5S,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023462 (Zaragozic acid F-10863A)
RDKit 3D
105108 0 0 0 0 0 0 0 0999 V2000
5.0222 -3.2930 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -1.9777 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 -1.8513 3.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 -0.8511 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4056 0.4114 2.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0778 1.0418 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 0.3491 3.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -0.9694 2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 -0.9400 1.5234 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6794 -0.4968 0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 -1.3999 -0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5204 -1.0102 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1953 0.0366 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 -1.7953 -2.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 -1.4206 -0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1692 -0.0924 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -2.2336 -2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -1.6556 -3.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 -3.5757 -2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -1.9608 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4038 -3.1417 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 -3.0566 -1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 -4.3232 0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -2.2104 1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 -0.8692 0.8546 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0627 -0.1275 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 -0.1201 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0660 -0.7966 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0649 0.6489 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5009 0.4586 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9592 -0.8233 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 -2.0909 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8877 -2.5025 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1144 -1.8360 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8080 -0.5589 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5295 -0.1305 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2585 1.1234 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9743 1.4259 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6589 2.6079 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6401 3.4655 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9354 3.1693 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 1.9742 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 -0.1026 1.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8379 -0.0792 2.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 1.3891 1.4185 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2032 2.7150 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 0.7876 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5273 1.6340 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0798 1.2281 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9576 2.0763 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3080 3.3609 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1488 4.1616 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6885 3.6607 -2.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3744 2.3838 -3.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5335 1.6032 -2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -3.7867 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -3.2147 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 -3.9397 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 0.3449 3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 2.0782 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 1.3260 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 1.0491 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 0.3543 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -1.2568 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -1.8016 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -2.3956 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -2.7460 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 0.0317 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -4.1849 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -4.8161 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 -1.3855 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 1.7641 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 0.5315 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 1.2945 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0627 0.8338 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4223 -0.9855 -3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0154 -0.6251 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1397 -2.9422 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9287 -2.4212 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9008 -2.7351 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5999 -3.6140 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2304 -1.8104 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8104 -2.5448 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7214 0.0406 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5878 -0.7927 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9668 0.7179 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2144 2.8308 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1865 4.3884 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8976 3.8154 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6817 1.7494 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 0.9314 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 0.6761 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7475 1.3657 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1215 3.3251 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 2.6675 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 3.2630 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0521 0.6685 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 -0.2188 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7231 2.6224 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8846 0.2233 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9135 3.8011 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3830 5.1775 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3479 4.3191 -3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8203 2.0114 -4.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2762 0.5945 -2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
9 8 1 1
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
11 15 1 0
15 16 1 6
15 17 1 0
17 18 2 0
17 19 1 0
15 20 1 0
20 21 1 6
21 22 2 0
21 23 1 0
20 24 1 0
20 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
25 43 1 0
43 44 1 0
5 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
24 9 1 0
42 37 1 0
55 50 1 0
43 9 1 0
1 56 1 0
1 57 1 0
1 58 1 0
5 59 1 1
6 60 1 0
6 61 1 0
7 62 1 0
7 63 1 0
8 64 1 0
8 65 1 0
11 66 1 1
14 67 1 0
16 68 1 0
19 69 1 0
23 70 1 0
25 71 1 1
29 72 1 0
29 73 1 0
30 74 1 0
30 75 1 0
31 76 1 0
31 77 1 0
32 78 1 0
32 79 1 0
33 80 1 0
33 81 1 0
34 82 1 0
34 83 1 0
35 84 1 0
36 85 1 0
38 86 1 0
39 87 1 0
40 88 1 0
41 89 1 0
42 90 1 0
43 91 1 6
44 92 1 0
45 93 1 6
46 94 1 0
46 95 1 0
46 96 1 0
47 97 1 0
47 98 1 0
48 99 1 0
49100 1 0
51101 1 0
52102 1 0
53103 1 0
54104 1 0
55105 1 0
M END
PDB for NP0023462 (Zaragozic acid F-10863A)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 5.022 -3.293 1.595 0.00 0.00 C+0 HETATM 2 C UNK 0 5.029 -1.978 2.265 0.00 0.00 C+0 HETATM 3 O UNK 0 5.584 -1.851 3.372 0.00 0.00 O+0 HETATM 4 O UNK 0 4.430 -0.851 1.700 0.00 0.00 O+0 HETATM 5 C UNK 0 4.406 0.411 2.285 0.00 0.00 C+0 HETATM 6 C UNK 0 3.078 1.042 2.449 0.00 0.00 C+0 HETATM 7 C UNK 0 2.063 0.349 3.266 0.00 0.00 C+0 HETATM 8 C UNK 0 1.556 -0.969 2.848 0.00 0.00 C+0 HETATM 9 C UNK 0 0.834 -0.940 1.523 0.00 0.00 C+0 HETATM 10 O UNK 0 1.679 -0.497 0.539 0.00 0.00 O+0 HETATM 11 C UNK 0 1.646 -1.400 -0.522 0.00 0.00 C+0 HETATM 12 C UNK 0 2.520 -1.010 -1.630 0.00 0.00 C+0 HETATM 13 O UNK 0 3.195 0.037 -1.555 0.00 0.00 O+0 HETATM 14 O UNK 0 2.602 -1.795 -2.757 0.00 0.00 O+0 HETATM 15 C UNK 0 0.175 -1.421 -0.963 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.169 -0.092 -1.191 0.00 0.00 O+0 HETATM 17 C UNK 0 0.018 -2.234 -2.192 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.386 -1.656 -3.233 0.00 0.00 O+0 HETATM 19 O UNK 0 0.286 -3.576 -2.259 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.597 -1.961 0.205 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.404 -3.142 -0.133 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.257 -3.057 -1.048 0.00 0.00 O+0 HETATM 23 O UNK 0 -1.240 -4.323 0.529 0.00 0.00 O+0 HETATM 24 O UNK 0 0.305 -2.210 1.237 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.462 -0.869 0.855 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.063 -0.128 -0.157 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.477 -0.120 -0.260 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.066 -0.797 0.589 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.065 0.649 -1.311 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.501 0.459 -1.642 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.959 -0.823 -2.175 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.996 -2.091 -1.486 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.888 -2.502 -0.412 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.114 -1.836 0.859 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.808 -0.559 0.912 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.530 -0.131 -0.096 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.258 1.123 -0.150 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.974 1.426 -1.314 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.659 2.608 -1.354 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.640 3.466 -0.285 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.935 3.169 0.862 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.236 1.974 0.920 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.422 -0.103 1.640 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.838 -0.079 2.978 0.00 0.00 O+0 HETATM 45 C UNK 0 5.247 1.389 1.419 0.00 0.00 C+0 HETATM 46 C UNK 0 5.203 2.715 2.083 0.00 0.00 C+0 HETATM 47 C UNK 0 6.620 0.788 1.277 0.00 0.00 C+0 HETATM 48 C UNK 0 7.527 1.634 0.461 0.00 0.00 C+0 HETATM 49 C UNK 0 8.080 1.228 -0.647 0.00 0.00 C+0 HETATM 50 C UNK 0 8.958 2.076 -1.417 0.00 0.00 C+0 HETATM 51 C UNK 0 9.308 3.361 -1.091 0.00 0.00 C+0 HETATM 52 C UNK 0 10.149 4.162 -1.835 0.00 0.00 C+0 HETATM 53 C UNK 0 10.688 3.661 -2.992 0.00 0.00 C+0 HETATM 54 C UNK 0 10.374 2.384 -3.369 0.00 0.00 C+0 HETATM 55 C UNK 0 9.534 1.603 -2.611 0.00 0.00 C+0 HETATM 56 H UNK 0 6.000 -3.787 1.786 0.00 0.00 H+0 HETATM 57 H UNK 0 4.917 -3.215 0.488 0.00 0.00 H+0 HETATM 58 H UNK 0 4.244 -3.940 2.041 0.00 0.00 H+0 HETATM 59 H UNK 0 4.905 0.345 3.297 0.00 0.00 H+0 HETATM 60 H UNK 0 3.191 2.078 2.930 0.00 0.00 H+0 HETATM 61 H UNK 0 2.723 1.326 1.415 0.00 0.00 H+0 HETATM 62 H UNK 0 1.168 1.049 3.316 0.00 0.00 H+0 HETATM 63 H UNK 0 2.425 0.354 4.329 0.00 0.00 H+0 HETATM 64 H UNK 0 0.737 -1.257 3.595 0.00 0.00 H+0 HETATM 65 H UNK 0 2.288 -1.802 2.902 0.00 0.00 H+0 HETATM 66 H UNK 0 1.891 -2.396 -0.099 0.00 0.00 H+0 HETATM 67 H UNK 0 2.992 -2.746 -2.726 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.677 0.032 -2.032 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.382 -4.185 -2.712 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.376 -4.816 0.589 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.208 -1.385 1.499 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.962 1.764 -1.076 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.426 0.532 -2.242 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.730 1.295 -2.413 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.063 0.834 -0.744 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.422 -0.986 -3.226 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.015 -0.625 -2.621 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.140 -2.942 -2.337 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.929 -2.421 -1.194 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.901 -2.735 -0.930 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.600 -3.614 -0.152 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.230 -1.810 1.565 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.810 -2.545 1.494 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.721 0.041 1.801 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.588 -0.793 -0.947 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.967 0.718 -2.148 0.00 0.00 H+0 HETATM 87 H UNK 0 -11.214 2.831 -2.271 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.187 4.388 -0.342 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.898 3.815 1.720 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.682 1.749 1.830 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.297 0.931 1.317 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.416 0.676 3.174 0.00 0.00 H+0 HETATM 93 H UNK 0 4.747 1.366 0.429 0.00 0.00 H+0 HETATM 94 H UNK 0 6.122 3.325 1.924 0.00 0.00 H+0 HETATM 95 H UNK 0 5.101 2.668 3.194 0.00 0.00 H+0 HETATM 96 H UNK 0 4.293 3.263 1.722 0.00 0.00 H+0 HETATM 97 H UNK 0 7.052 0.669 2.271 0.00 0.00 H+0 HETATM 98 H UNK 0 6.525 -0.219 0.822 0.00 0.00 H+0 HETATM 99 H UNK 0 7.723 2.622 0.819 0.00 0.00 H+0 HETATM 100 H UNK 0 7.885 0.223 -1.018 0.00 0.00 H+0 HETATM 101 H UNK 0 8.914 3.801 -0.195 0.00 0.00 H+0 HETATM 102 H UNK 0 10.383 5.178 -1.511 0.00 0.00 H+0 HETATM 103 H UNK 0 11.348 4.319 -3.555 0.00 0.00 H+0 HETATM 104 H UNK 0 10.820 2.011 -4.297 0.00 0.00 H+0 HETATM 105 H UNK 0 9.276 0.595 -2.894 0.00 0.00 H+0 CONECT 1 2 56 57 58 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 45 59 CONECT 6 5 7 60 61 CONECT 7 6 8 62 63 CONECT 8 7 9 64 65 CONECT 9 8 10 24 43 CONECT 10 9 11 CONECT 11 10 12 15 66 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 67 CONECT 15 11 16 17 20 CONECT 16 15 68 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 69 CONECT 20 15 21 24 25 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 70 CONECT 24 20 9 CONECT 25 20 26 43 71 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 72 73 CONECT 30 29 31 74 75 CONECT 31 30 32 76 77 CONECT 32 31 33 78 79 CONECT 33 32 34 80 81 CONECT 34 33 35 82 83 CONECT 35 34 36 84 CONECT 36 35 37 85 CONECT 37 36 38 42 CONECT 38 37 39 86 CONECT 39 38 40 87 CONECT 40 39 41 88 CONECT 41 40 42 89 CONECT 42 41 37 90 CONECT 43 25 44 9 91 CONECT 44 43 92 CONECT 45 5 46 47 93 CONECT 46 45 94 95 96 CONECT 47 45 48 97 98 CONECT 48 47 49 99 CONECT 49 48 50 100 CONECT 50 49 51 55 CONECT 51 50 52 101 CONECT 52 51 53 102 CONECT 53 52 54 103 CONECT 54 53 55 104 CONECT 55 54 50 105 CONECT 56 1 CONECT 57 1 CONECT 58 1 CONECT 59 5 CONECT 60 6 CONECT 61 6 CONECT 62 7 CONECT 63 7 CONECT 64 8 CONECT 65 8 CONECT 66 11 CONECT 67 14 CONECT 68 16 CONECT 69 19 CONECT 70 23 CONECT 71 25 CONECT 72 29 CONECT 73 29 CONECT 74 30 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 32 CONECT 79 32 CONECT 80 33 CONECT 81 33 CONECT 82 34 CONECT 83 34 CONECT 84 35 CONECT 85 36 CONECT 86 38 CONECT 87 39 CONECT 88 40 CONECT 89 41 CONECT 90 42 CONECT 91 43 CONECT 92 44 CONECT 93 45 CONECT 94 46 CONECT 95 46 CONECT 96 46 CONECT 97 47 CONECT 98 47 CONECT 99 48 CONECT 100 49 CONECT 101 51 CONECT 102 52 CONECT 103 53 CONECT 104 54 CONECT 105 55 MASTER 0 0 0 0 0 0 0 0 105 0 216 0 END SMILES for NP0023462 (Zaragozic acid F-10863A)[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])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[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 NP0023462 (Zaragozic acid F-10863A)InChI=1S/C41H50O14/c1-27(17-15-23-30-21-12-8-13-22-30)31(52-28(2)42)24-16-26-39-33(44)34(41(55-39,38(49)50)40(51,37(47)48)35(54-39)36(45)46)53-32(43)25-14-6-4-3-5-9-18-29-19-10-7-11-20-29/h7-13,15,18-23,27,31,33-35,44,51H,3-6,14,16-17,24-26H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)/b18-9+,23-15+/t27-,31+,33+,34+,35+,39+,40+,41+/m0/s1 3D Structure for NP0023462 (Zaragozic acid F-10863A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C41H50O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 766.8370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 766.32006 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,4S,5S,6R,7R)-1-[(4R,5S,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,4S,5S,6R,7R)-1-[(4R,5S,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C\C=C\C1=CC=CC=C1)C(CCCC12OC([C@H](OC(=O)CCCCCC\C=C\C3=CC=CC=C3)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H50O14/c1-27(17-15-23-30-21-12-8-13-22-30)31(52-28(2)42)24-16-26-39-33(44)34(41(55-39,38(49)50)40(51,37(47)48)35(54-39)36(45)46)53-32(43)25-14-6-4-3-5-9-18-29-19-10-7-11-20-29/h7-13,15,18-23,27,31,33-35,44,51H,3-6,14,16-17,24-26H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)/b18-9+,23-15+/t27?,31?,33-,34-,35-,39?,40-,41?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DAIUNLCLMAJMGY-HJWTWWBJSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA000778 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9964036 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
