Showing NP-Card for 23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester (NP0011587)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:13:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011587 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester is found in Streptomyces sp. 211726. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011587 (23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester)
Mrv1652307012121553D
198199 0 0 0 0 999 V2000
14.4617 6.0694 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6572 6.7179 1.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1128 7.0096 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4541 6.6785 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2753 7.6442 -0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8879 7.1828 -0.8804 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8834 5.7704 -1.4188 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4172 5.3124 -1.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3180 3.9379 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8138 2.8902 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2533 2.9235 -0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7750 2.5025 -0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6756 1.1266 -0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3528 0.4788 -0.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4120 1.2703 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7294 -0.1135 0.5091 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4631 -0.7351 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 -1.6728 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -1.7185 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3800 -2.6448 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6404 -2.9631 -2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1165 -3.2807 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -3.7165 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 -4.2894 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 -5.0671 -0.0814 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8880 -5.9821 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -5.8830 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9567 -6.4840 1.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -7.0165 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0309 -7.1185 -1.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0463 -7.8136 -2.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 -7.9200 -0.1414 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2566 -9.2310 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 -7.0750 0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5100 -7.6418 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 -7.0187 -0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.5606 -4.4547 -1.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5764 -4.5823 -0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3745 -3.3289 -0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3492 -3.1361 1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3468 -1.0499 -0.6065 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0783 -0.0415 -1.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1793 1.0978 -1.2055 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.1778 2.7132 2.0346 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.2903 4.0627 1.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1446 2.9611 2.2523 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.5028 3.9295 1.8995 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.0967 5.2501 -0.1807 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3536 4.6652 -0.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5260 5.5355 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2733 1.9896 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3861 1.4225 0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8441 2.2668 -0.1097 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0940 1.6049 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8080 0.4842 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 2.6446 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 3.8850 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1793 2.5104 2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 1.2088 3.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 0.3706 2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4750 0.7842 1.6693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5931 0.6655 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4893 -2.2670 -1.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4078 -2.0928 -2.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7932 -3.5627 -0.6800 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4781 -4.1127 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9768 6.8248 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8293 5.4453 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1641 5.3556 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6496 6.0608 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2319 7.0463 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5628 8.3894 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4636 7.1238 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2595 7.8229 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3293 5.6934 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3911 5.0919 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0161 5.4599 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8905 5.9714 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7191 3.7623 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8440 1.9352 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2969 3.9185 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7695 2.2316 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2566 3.1737 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4135 2.7180 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3495 0.4780 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 1.1221 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5559 -0.4548 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 0.6592 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 2.2743 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9920 1.4117 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3676 -0.9559 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7111 -2.6937 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4083 -3.9935 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -2.3147 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1741 -3.4598 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 -3.5781 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 -4.2030 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -4.4009 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 -7.0099 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 -5.7192 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 -6.0053 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -5.3045 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 -5.9203 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 -7.9951 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0807 -6.8613 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6214 -7.2964 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -8.1414 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 -9.5987 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -9.9949 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6079 -6.0328 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -7.7970 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2689 -4.8598 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 -5.5633 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 -5.5959 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -3.9832 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 -3.2148 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5254 -3.9763 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8150 -0.6831 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0246 0.3419 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7207 1.2970 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 0.7013 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9822 4.7948 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 3.8677 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 3.8869 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 3.4323 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0249 -0.6816 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3563 1.8527 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4787 0.1828 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 0.0667 3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9441 1.6844 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
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82197 1 6 0 0 0
83198 1 0 0 0 0
M END
3D MOL for NP0011587 (23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester)
RDKit 3D
198199 0 0 0 0 0 0 0 0999 V2000
14.4617 6.0694 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6572 6.7179 1.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1128 7.0096 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4541 6.6785 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2753 7.6442 -0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8879 7.1828 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8834 5.7704 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4172 5.3124 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3180 3.9379 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8138 2.8902 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2533 2.9235 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7750 2.5025 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6756 1.1266 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3528 0.4788 -0.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4120 1.2703 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7294 -0.1135 0.5091 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4631 -0.7351 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 -1.6728 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -1.7185 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3800 -2.6448 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6404 -2.9631 -2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1165 -3.2807 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -3.7165 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 -4.2894 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 -5.0671 -0.0814 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8880 -5.9821 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -5.8830 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9567 -6.4840 1.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -7.0165 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 -7.1185 -1.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0463 -7.8136 -2.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 -7.9200 -0.1414 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2566 -9.2310 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 -7.0750 0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5100 -7.6418 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 -7.0187 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -6.5992 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3222 -5.1993 0.3336 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8335 -5.0708 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0900 -4.2839 -0.6114 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5606 -4.4547 -1.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5764 -4.5823 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3745 -3.3289 -0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3492 -3.1361 1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 -2.2768 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3468 -1.0499 -0.6065 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0783 -0.0415 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 1.0978 -1.2055 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3809 1.3258 0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 2.4966 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3290 3.3310 -0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1778 2.7132 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8818 3.9878 2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2903 4.0627 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1446 2.9611 2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5151 2.8617 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5028 3.9295 1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2811 5.2719 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0967 5.2501 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3536 4.6652 -0.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5260 5.5355 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2126 4.6322 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 0.8607 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 1.1132 -0.4521 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2733 1.9896 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 1.5796 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 1.4225 0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0868 0.0636 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 2.2668 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 1.6049 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8080 0.4842 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 2.6446 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 3.8850 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1793 2.5104 2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 1.2088 3.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 0.3706 2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4750 0.7842 1.6693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5931 0.6655 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8033 -1.1582 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4893 -2.2670 -1.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4078 -2.0928 -2.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7932 -3.5627 -0.6800 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4781 -4.1127 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9768 6.8248 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8293 5.4453 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1641 5.3556 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6496 6.0608 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2319 7.0463 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5628 8.3894 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4636 7.1238 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2595 7.8229 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3293 5.6934 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3911 5.0919 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0161 5.4599 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8905 5.9714 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7191 3.7623 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8440 1.9352 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2969 3.9185 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7695 2.2316 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2566 3.1737 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4135 2.7180 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3495 0.4780 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 1.1221 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5559 -0.4548 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 0.6592 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 2.2743 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9920 1.4117 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3676 -0.9559 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7111 -2.6937 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4083 -3.9935 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -2.3147 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1741 -3.4598 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 -3.5781 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 -4.2030 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -4.4009 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 -7.0099 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 -5.7192 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 -6.0053 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -5.3045 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 -5.9203 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 -7.9951 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0807 -6.8613 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 -6.1050 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -7.2964 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -8.1414 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 -9.5987 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -9.9949 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5807 -9.1572 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 -6.0328 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -7.7970 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 -6.2929 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 -7.9903 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6889 -7.2896 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 -6.6729 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 -4.8598 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 -5.5633 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 -5.5959 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -3.9832 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 -3.2148 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1125 -5.0880 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8652 -4.9935 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 -5.4069 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5254 -3.9763 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8150 -0.6831 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0246 0.3419 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5290 -0.5422 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5630 1.9953 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 2.7558 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6717 1.8505 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9809 4.0663 3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3242 4.8652 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2642 4.1741 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6808 5.0366 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1410 2.9375 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6151 1.9867 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3984 2.6027 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0162 1.8860 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5824 4.0925 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5497 3.6023 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6284 5.9566 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3134 5.8003 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2719 4.6318 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9302 6.2870 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4960 3.6375 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0163 5.1738 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2306 6.5868 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2747 5.5636 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4879 5.5935 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1312 4.4585 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7505 3.7722 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 -0.2241 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 1.4697 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 0.1287 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 2.9029 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 2.6182 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 0.8974 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 1.6711 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -0.3021 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 3.2401 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 2.4751 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 1.2970 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 0.7013 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9822 4.7948 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 3.8677 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 3.8869 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 3.4323 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9579 0.9458 4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 -0.6816 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3563 1.8527 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4787 0.1828 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 0.0667 3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9441 1.6844 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2713 -0.1819 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9152 -1.3290 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5586 -2.2797 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0459 -2.7385 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8178 -4.2965 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7391 -5.0503 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 1
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
48 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 1 0
46 79 1 0
79 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
77 16 1 0
82 43 1 0
1 84 1 0
1 85 1 0
1 86 1 0
4 87 1 0
4 88 1 0
5 89 1 0
6 90 1 0
6 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
10 97 1 0
11 98 1 0
11 99 1 0
12100 1 0
12101 1 0
13102 1 0
13103 1 0
14104 1 6
15105 1 0
15106 1 0
15107 1 0
16108 1 1
21109 1 0
21110 1 0
21111 1 0
22112 1 0
23113 1 0
24114 1 0
25115 1 6
26116 1 0
26117 1 0
26118 1 0
27119 1 1
28120 1 0
29121 1 0
29122 1 0
30123 1 6
31124 1 0
32125 1 1
33126 1 0
33127 1 0
33128 1 0
34129 1 1
35130 1 0
36131 1 0
36132 1 0
37133 1 0
37134 1 0
38135 1 1
39136 1 0
39137 1 0
39138 1 0
40139 1 1
41140 1 0
42141 1 0
42142 1 0
44143 1 0
46144 1 1
47145 1 0
47146 1 0
48147 1 6
52148 1 0
52149 1 0
53150 1 0
53151 1 0
54152 1 0
54153 1 0
55154 1 0
55155 1 0
56156 1 0
56157 1 0
57158 1 0
57159 1 0
58160 1 0
58161 1 0
59162 1 0
59163 1 0
60164 1 1
61165 1 0
61166 1 0
61167 1 0
62168 1 0
62169 1 0
62170 1 0
63171 1 0
63172 1 0
64173 1 1
65174 1 0
66175 1 0
66176 1 0
67177 1 1
68178 1 0
69179 1 0
69180 1 0
70181 1 6
71182 1 0
73183 1 0
73184 1 0
73185 1 0
74186 1 0
75187 1 0
76188 1 0
77189 1 6
78190 1 0
78191 1 0
78192 1 0
79193 1 0
79194 1 0
80195 1 1
81196 1 0
82197 1 6
83198 1 0
M END
3D SDF for NP0011587 (23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester)
Mrv1652307012121553D
198199 0 0 0 0 999 V2000
14.4617 6.0694 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6572 6.7179 1.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1128 7.0096 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4541 6.6785 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2753 7.6442 -0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8879 7.1828 -0.8804 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8834 5.7704 -1.4188 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4172 5.3124 -1.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3180 3.9379 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8138 2.8902 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2533 2.9235 -0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7750 2.5025 -0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6756 1.1266 -0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3528 0.4788 -0.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4120 1.2703 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7294 -0.1135 0.5091 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4631 -0.7351 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 -1.6728 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -1.7185 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3800 -2.6448 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6404 -2.9631 -2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1165 -3.2807 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -3.7165 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 -4.2894 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 -5.0671 -0.0814 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8880 -5.9821 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -5.8830 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9567 -6.4840 1.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -7.0165 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0309 -7.1185 -1.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0463 -7.8136 -2.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 -7.9200 -0.1414 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2566 -9.2310 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 -7.0750 0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5100 -7.6418 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 -7.0187 -0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3816 -6.5992 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3222 -5.1993 0.3336 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8335 -5.0708 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0900 -4.2839 -0.6114 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5606 -4.4547 -1.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5764 -4.5823 -0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3745 -3.3289 -0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3492 -3.1361 1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 -2.2768 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3468 -1.0499 -0.6065 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.8818 3.9878 2.3594 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2903 4.0627 1.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.5151 2.8617 1.7135 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5028 3.9295 1.8995 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.0868 0.0636 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 2.2668 -0.1097 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0940 1.6049 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8080 0.4842 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 2.6446 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 3.8850 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1793 2.5104 2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 1.2088 3.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 0.3706 2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4750 0.7842 1.6693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5931 0.6655 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8033 -1.1582 -0.2709 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4893 -2.2670 -1.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4078 -2.0928 -2.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7932 -3.5627 -0.6800 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4781 -4.1127 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9768 6.8248 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8293 5.4453 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1641 5.3556 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6496 6.0608 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2319 7.0463 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5628 8.3894 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4636 7.1238 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2595 7.8229 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3293 5.6934 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3911 5.0919 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0161 5.4599 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8905 5.9714 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7191 3.7623 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8440 1.9352 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2969 3.9185 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7695 2.2316 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2566 3.1737 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4135 2.7180 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3495 0.4780 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 1.1221 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5559 -0.4548 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 0.6592 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 2.2743 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9920 1.4117 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3676 -0.9559 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7111 -2.6937 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4083 -3.9935 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -2.3147 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1741 -3.4598 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 -3.5781 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 -4.2030 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -4.4009 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 -7.0099 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 -5.7192 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 -6.0053 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -5.3045 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 -5.9203 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 -7.9951 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0807 -6.8613 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 -6.1050 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -7.2964 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -8.1414 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 -9.5987 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -9.9949 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5807 -9.1572 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 -6.0328 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -7.7970 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 -6.2929 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 -7.9903 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6889 -7.2896 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 -6.6729 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 -4.8598 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 -5.5633 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 -5.5959 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -3.9832 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 -3.2148 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1125 -5.0880 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8652 -4.9935 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 -5.4069 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5254 -3.9763 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8150 -0.6831 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0246 0.3419 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5290 -0.5422 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5630 1.9953 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 2.7558 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6717 1.8505 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9809 4.0663 3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3242 4.8652 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2642 4.1741 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6808 5.0366 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1410 2.9375 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6151 1.9867 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3984 2.6027 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0162 1.8860 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5824 4.0925 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5497 3.6023 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6284 5.9566 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3134 5.8003 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2719 4.6318 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9302 6.2870 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4960 3.6375 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0163 5.1738 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2306 6.5868 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2747 5.5636 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4879 5.5935 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1312 4.4585 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7505 3.7722 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 -0.2241 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 1.4697 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 0.1287 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 2.9029 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 2.6182 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 0.8974 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 1.6711 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -0.3021 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 3.2401 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 2.4751 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 1.2970 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 0.7013 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9822 4.7948 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 3.8677 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 3.8869 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 3.4323 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9579 0.9458 4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 -0.6816 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3563 1.8527 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4787 0.1828 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 0.0667 3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9441 1.6844 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2713 -0.1819 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9152 -1.3290 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5586 -2.2797 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0459 -2.7385 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8178 -4.2965 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7391 -5.0503 0.2324 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
3 4 1 0 0 0 0
3 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 1 0 0 0 0
9 10 2 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
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20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
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25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 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
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
48 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
46 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
77 16 1 0 0 0 0
82 43 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 0 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
14104 1 6 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
16108 1 1 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
22112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 6 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
27119 1 1 0 0 0
28120 1 0 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
30123 1 6 0 0 0
31124 1 0 0 0 0
32125 1 1 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
34129 1 1 0 0 0
35130 1 0 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
38135 1 1 0 0 0
39136 1 0 0 0 0
39137 1 0 0 0 0
39138 1 0 0 0 0
40139 1 1 0 0 0
41140 1 0 0 0 0
42141 1 0 0 0 0
42142 1 0 0 0 0
44143 1 0 0 0 0
46144 1 1 0 0 0
47145 1 0 0 0 0
47146 1 0 0 0 0
48147 1 6 0 0 0
52148 1 0 0 0 0
52149 1 0 0 0 0
53150 1 0 0 0 0
53151 1 0 0 0 0
54152 1 0 0 0 0
54153 1 0 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
56156 1 0 0 0 0
56157 1 0 0 0 0
57158 1 0 0 0 0
57159 1 0 0 0 0
58160 1 0 0 0 0
58161 1 0 0 0 0
59162 1 0 0 0 0
59163 1 0 0 0 0
60164 1 1 0 0 0
61165 1 0 0 0 0
61166 1 0 0 0 0
61167 1 0 0 0 0
62168 1 0 0 0 0
62169 1 0 0 0 0
62170 1 0 0 0 0
63171 1 0 0 0 0
63172 1 0 0 0 0
64173 1 1 0 0 0
65174 1 0 0 0 0
66175 1 0 0 0 0
66176 1 0 0 0 0
67177 1 1 0 0 0
68178 1 0 0 0 0
69179 1 0 0 0 0
69180 1 0 0 0 0
70181 1 6 0 0 0
71182 1 0 0 0 0
73183 1 0 0 0 0
73184 1 0 0 0 0
73185 1 0 0 0 0
74186 1 0 0 0 0
75187 1 0 0 0 0
76188 1 0 0 0 0
77189 1 6 0 0 0
78190 1 0 0 0 0
78191 1 0 0 0 0
78192 1 0 0 0 0
79193 1 0 0 0 0
79194 1 0 0 0 0
80195 1 1 0 0 0
81196 1 0 0 0 0
82197 1 6 0 0 0
83198 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011587
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([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])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H115N3O15/c1-42(2)25-19-15-11-12-17-21-31-60(77)81-52-36-50(69)35-51(70)37-55(72)43(3)27-23-29-47(7)61(46(6)26-20-16-13-14-18-22-34-68-64(66)67-10)82-63(79)48(8)30-24-28-44(4)56(73)40-57(74)49(9)54(71)33-32-45(5)59(76)41-65(80)62(78)58(75)39-53(38-52)83-65/h13-14,23-24,27-30,42,44-47,49-59,61-62,69-76,78,80H,11-12,15-22,25-26,31-41H2,1-10H3,(H3,66,67,68)/b14-13-,28-24-,29-23-,43-27-,48-30-/t44-,45+,46+,47-,49-,50-,51-,52+,53+,54-,55+,56-,57-,58-,59+,61+,62+,65-/m1/s1
> <INCHI_KEY>
UEVRSRIAXOGKNQ-HXZZCMKQSA-N
> <FORMULA>
C65H115N3O15
> <MOLECULAR_WEIGHT>
1178.641
> <EXACT_MASS>
1177.832820015
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
136.42148263749942
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S,6Z)-10-[(E)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate
> <ALOGPS_LOGP>
4.05
> <JCHEM_LOGP>
6.311013951505095
> <ALOGPS_LOGS>
-5.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.12538935894191
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91301233425927
> <JCHEM_PKA_STRONGEST_BASIC>
12.027101382551882
> <JCHEM_POLAR_SURFACE_AREA>
314.53999999999996
> <JCHEM_REFRACTIVITY>
330.96689999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.94e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S,6Z)-10-[(E)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011587 (23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester)
RDKit 3D
198199 0 0 0 0 0 0 0 0999 V2000
14.4617 6.0694 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6572 6.7179 1.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1128 7.0096 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011587 (23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 14.462 6.069 2.305 0.00 0.00 C+0 HETATM 2 N UNK 0 13.657 6.718 1.298 0.00 0.00 N+0 HETATM 3 C UNK 0 14.113 7.010 0.132 0.00 0.00 C+0 HETATM 4 N UNK 0 15.454 6.678 -0.166 0.00 0.00 N+0 HETATM 5 N UNK 0 13.275 7.644 -0.817 0.00 0.00 N+0 HETATM 6 C UNK 0 11.888 7.183 -0.880 0.00 0.00 C+0 HETATM 7 C UNK 0 11.883 5.770 -1.419 0.00 0.00 C+0 HETATM 8 C UNK 0 10.417 5.312 -1.473 0.00 0.00 C+0 HETATM 9 C UNK 0 10.318 3.938 -1.986 0.00 0.00 C+0 HETATM 10 C UNK 0 9.814 2.890 -1.371 0.00 0.00 C+0 HETATM 11 C UNK 0 9.253 2.924 -0.042 0.00 0.00 C+0 HETATM 12 C UNK 0 7.775 2.502 -0.073 0.00 0.00 C+0 HETATM 13 C UNK 0 7.676 1.127 -0.584 0.00 0.00 C+0 HETATM 14 C UNK 0 6.353 0.479 -0.695 0.00 0.00 C+0 HETATM 15 C UNK 0 5.412 1.270 -1.593 0.00 0.00 C+0 HETATM 16 C UNK 0 5.729 -0.114 0.509 0.00 0.00 C+0 HETATM 17 O UNK 0 4.463 -0.735 0.160 0.00 0.00 O+0 HETATM 18 C UNK 0 4.362 -1.673 -0.825 0.00 0.00 C+0 HETATM 19 O UNK 0 3.267 -1.718 -1.491 0.00 0.00 O+0 HETATM 20 C UNK 0 5.380 -2.645 -1.210 0.00 0.00 C+0 HETATM 21 C UNK 0 5.640 -2.963 -2.662 0.00 0.00 C+0 HETATM 22 C UNK 0 6.117 -3.281 -0.313 0.00 0.00 C+0 HETATM 23 C UNK 0 5.568 -3.716 0.959 0.00 0.00 C+0 HETATM 24 C UNK 0 4.382 -4.289 1.068 0.00 0.00 C+0 HETATM 25 C UNK 0 3.801 -5.067 -0.081 0.00 0.00 C+0 HETATM 26 C UNK 0 4.888 -5.982 -0.591 0.00 0.00 C+0 HETATM 27 C UNK 0 2.641 -5.883 0.363 0.00 0.00 C+0 HETATM 28 O UNK 0 2.957 -6.484 1.585 0.00 0.00 O+0 HETATM 29 C UNK 0 2.462 -7.016 -0.641 0.00 0.00 C+0 HETATM 30 C UNK 0 1.031 -7.119 -1.114 0.00 0.00 C+0 HETATM 31 O UNK 0 1.046 -7.814 -2.322 0.00 0.00 O+0 HETATM 32 C UNK 0 0.192 -7.920 -0.141 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.257 -9.231 -0.735 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.998 -7.075 0.287 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.510 -7.642 1.447 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.055 -7.019 -0.776 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.382 -6.599 -0.184 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.322 -5.199 0.334 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.833 -5.071 1.751 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.090 -4.284 -0.611 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.561 -4.455 -1.889 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.576 -4.582 -0.561 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.375 -3.329 -0.244 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.349 -3.136 1.131 0.00 0.00 O+0 HETATM 45 O UNK 0 -5.778 -2.277 -0.933 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.347 -1.050 -0.607 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.078 -0.042 -1.695 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.179 1.098 -1.206 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.381 1.326 0.170 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.979 2.497 0.594 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.329 3.331 -0.270 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.178 2.713 2.035 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.882 3.988 2.359 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.290 4.063 1.753 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.145 2.961 2.252 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.515 2.862 1.714 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.503 3.930 1.900 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.281 5.272 1.326 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.097 5.250 -0.181 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.354 4.665 -0.838 0.00 0.00 C+0 HETATM 61 C UNK 0 -13.526 5.535 -0.472 0.00 0.00 C+0 HETATM 62 C UNK 0 -12.213 4.632 -2.329 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.748 0.861 -1.576 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.783 1.113 -0.452 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.273 1.990 0.491 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.421 1.580 -0.986 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.386 1.423 0.109 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.087 0.064 0.176 0.00 0.00 O+0 HETATM 69 C UNK 0 0.844 2.267 -0.110 0.00 0.00 C+0 HETATM 70 C UNK 0 2.094 1.605 0.433 0.00 0.00 C+0 HETATM 71 O UNK 0 1.808 0.484 1.182 0.00 0.00 O+0 HETATM 72 C UNK 0 2.853 2.645 1.189 0.00 0.00 C+0 HETATM 73 C UNK 0 3.237 3.885 0.442 0.00 0.00 C+0 HETATM 74 C UNK 0 3.179 2.510 2.459 0.00 0.00 C+0 HETATM 75 C UNK 0 3.439 1.209 3.037 0.00 0.00 C+0 HETATM 76 C UNK 0 4.237 0.371 2.426 0.00 0.00 C+0 HETATM 77 C UNK 0 5.475 0.784 1.669 0.00 0.00 C+0 HETATM 78 C UNK 0 6.593 0.666 2.694 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.803 -1.158 -0.271 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.489 -2.267 -1.040 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.408 -2.093 -2.402 0.00 0.00 O+0 HETATM 82 C UNK 0 -7.793 -3.563 -0.680 0.00 0.00 C+0 HETATM 83 O UNK 0 -8.478 -4.113 0.400 0.00 0.00 O+0 HETATM 84 H UNK 0 14.977 6.825 2.924 0.00 0.00 H+0 HETATM 85 H UNK 0 13.829 5.445 2.994 0.00 0.00 H+0 HETATM 86 H UNK 0 15.164 5.356 1.813 0.00 0.00 H+0 HETATM 87 H UNK 0 15.650 6.061 -0.979 0.00 0.00 H+0 HETATM 88 H UNK 0 16.232 7.046 0.420 0.00 0.00 H+0 HETATM 89 H UNK 0 13.563 8.389 -1.452 0.00 0.00 H+0 HETATM 90 H UNK 0 11.464 7.124 0.150 0.00 0.00 H+0 HETATM 91 H UNK 0 11.259 7.823 -1.513 0.00 0.00 H+0 HETATM 92 H UNK 0 12.329 5.693 -2.428 0.00 0.00 H+0 HETATM 93 H UNK 0 12.391 5.092 -0.694 0.00 0.00 H+0 HETATM 94 H UNK 0 10.016 5.460 -0.472 0.00 0.00 H+0 HETATM 95 H UNK 0 9.890 5.971 -2.229 0.00 0.00 H+0 HETATM 96 H UNK 0 10.719 3.762 -3.020 0.00 0.00 H+0 HETATM 97 H UNK 0 9.844 1.935 -1.904 0.00 0.00 H+0 HETATM 98 H UNK 0 9.297 3.918 0.406 0.00 0.00 H+0 HETATM 99 H UNK 0 9.770 2.232 0.681 0.00 0.00 H+0 HETATM 100 H UNK 0 7.257 3.174 -0.817 0.00 0.00 H+0 HETATM 101 H UNK 0 7.414 2.718 0.932 0.00 0.00 H+0 HETATM 102 H UNK 0 8.350 0.478 0.049 0.00 0.00 H+0 HETATM 103 H UNK 0 8.149 1.122 -1.618 0.00 0.00 H+0 HETATM 104 H UNK 0 6.556 -0.455 -1.373 0.00 0.00 H+0 HETATM 105 H UNK 0 4.553 0.659 -1.852 0.00 0.00 H+0 HETATM 106 H UNK 0 5.204 2.274 -1.224 0.00 0.00 H+0 HETATM 107 H UNK 0 5.992 1.412 -2.553 0.00 0.00 H+0 HETATM 108 H UNK 0 6.368 -0.956 0.845 0.00 0.00 H+0 HETATM 109 H UNK 0 6.711 -2.694 -2.848 0.00 0.00 H+0 HETATM 110 H UNK 0 5.408 -3.994 -2.917 0.00 0.00 H+0 HETATM 111 H UNK 0 5.041 -2.315 -3.329 0.00 0.00 H+0 HETATM 112 H UNK 0 7.174 -3.460 -0.577 0.00 0.00 H+0 HETATM 113 H UNK 0 6.147 -3.578 1.860 0.00 0.00 H+0 HETATM 114 H UNK 0 3.825 -4.203 1.980 0.00 0.00 H+0 HETATM 115 H UNK 0 3.441 -4.401 -0.893 0.00 0.00 H+0 HETATM 116 H UNK 0 4.655 -7.010 -0.248 0.00 0.00 H+0 HETATM 117 H UNK 0 5.860 -5.719 -0.143 0.00 0.00 H+0 HETATM 118 H UNK 0 4.922 -6.005 -1.700 0.00 0.00 H+0 HETATM 119 H UNK 0 1.706 -5.305 0.498 0.00 0.00 H+0 HETATM 120 H UNK 0 2.741 -5.920 2.362 0.00 0.00 H+0 HETATM 121 H UNK 0 2.751 -7.995 -0.233 0.00 0.00 H+0 HETATM 122 H UNK 0 3.081 -6.861 -1.553 0.00 0.00 H+0 HETATM 123 H UNK 0 0.629 -6.105 -1.293 0.00 0.00 H+0 HETATM 124 H UNK 0 1.621 -7.296 -2.962 0.00 0.00 H+0 HETATM 125 H UNK 0 0.818 -8.141 0.741 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.106 -9.599 -0.092 0.00 0.00 H+0 HETATM 127 H UNK 0 0.549 -9.995 -0.627 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.581 -9.157 -1.779 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.608 -6.033 0.460 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.818 -7.797 2.126 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.804 -6.293 -1.585 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.211 -7.990 -1.282 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.689 -7.290 0.632 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.131 -6.673 -1.007 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.269 -4.860 0.345 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.085 -5.563 2.421 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.784 -5.596 1.918 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.876 -3.983 1.983 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.884 -3.215 -0.332 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.112 -5.088 -2.414 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.865 -4.994 -1.572 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.798 -5.407 0.155 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.525 -3.976 1.592 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.815 -0.683 0.304 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.025 0.342 -2.147 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.529 -0.542 -2.516 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.563 1.995 -1.762 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.151 2.756 2.487 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.672 1.851 2.549 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.981 4.066 3.459 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.324 4.865 1.976 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.264 4.174 0.664 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.681 5.037 2.169 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.141 2.938 3.395 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.615 1.987 1.967 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.398 2.603 0.592 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.016 1.886 2.068 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.582 4.093 3.034 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.550 3.602 1.621 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.628 5.957 1.851 0.00 0.00 H+0 HETATM 161 H UNK 0 -12.313 5.800 1.434 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.272 4.632 -0.527 0.00 0.00 H+0 HETATM 163 H UNK 0 -10.930 6.287 -0.508 0.00 0.00 H+0 HETATM 164 H UNK 0 -12.496 3.638 -0.414 0.00 0.00 H+0 HETATM 165 H UNK 0 -14.016 5.174 0.470 0.00 0.00 H+0 HETATM 166 H UNK 0 -13.231 6.587 -0.283 0.00 0.00 H+0 HETATM 167 H UNK 0 -14.275 5.564 -1.298 0.00 0.00 H+0 HETATM 168 H UNK 0 -12.488 5.593 -2.782 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.131 4.458 -2.566 0.00 0.00 H+0 HETATM 170 H UNK 0 -12.751 3.772 -2.778 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.676 -0.224 -1.881 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.513 1.470 -2.475 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.639 0.129 0.079 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.955 2.903 0.402 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.514 2.618 -1.335 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.161 0.897 -1.801 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.899 1.671 1.063 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.089 -0.302 -0.725 0.00 0.00 H+0 HETATM 179 H UNK 0 0.658 3.240 0.388 0.00 0.00 H+0 HETATM 180 H UNK 0 0.962 2.475 -1.192 0.00 0.00 H+0 HETATM 181 H UNK 0 2.721 1.297 -0.427 0.00 0.00 H+0 HETATM 182 H UNK 0 1.270 0.701 1.984 0.00 0.00 H+0 HETATM 183 H UNK 0 2.982 4.795 1.024 0.00 0.00 H+0 HETATM 184 H UNK 0 4.342 3.868 0.346 0.00 0.00 H+0 HETATM 185 H UNK 0 2.827 3.887 -0.570 0.00 0.00 H+0 HETATM 186 H UNK 0 3.237 3.432 3.077 0.00 0.00 H+0 HETATM 187 H UNK 0 2.958 0.946 4.006 0.00 0.00 H+0 HETATM 188 H UNK 0 4.025 -0.682 2.455 0.00 0.00 H+0 HETATM 189 H UNK 0 5.356 1.853 1.434 0.00 0.00 H+0 HETATM 190 H UNK 0 7.479 0.183 2.235 0.00 0.00 H+0 HETATM 191 H UNK 0 6.294 0.067 3.588 0.00 0.00 H+0 HETATM 192 H UNK 0 6.944 1.684 3.032 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.271 -0.182 -0.498 0.00 0.00 H+0 HETATM 194 H UNK 0 -7.915 -1.329 0.806 0.00 0.00 H+0 HETATM 195 H UNK 0 -9.559 -2.280 -0.752 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.046 -2.739 -2.821 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.818 -4.297 -1.506 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.739 -5.050 0.232 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 87 88 CONECT 5 3 6 89 CONECT 6 5 7 90 91 CONECT 7 6 8 92 93 CONECT 8 7 9 94 95 CONECT 9 8 10 96 CONECT 10 9 11 97 CONECT 11 10 12 98 99 CONECT 12 11 13 100 101 CONECT 13 12 14 102 103 CONECT 14 13 15 16 104 CONECT 15 14 105 106 107 CONECT 16 14 17 77 108 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 109 110 111 CONECT 22 20 23 112 CONECT 23 22 24 113 CONECT 24 23 25 114 CONECT 25 24 26 27 115 CONECT 26 25 116 117 118 CONECT 27 25 28 29 119 CONECT 28 27 120 CONECT 29 27 30 121 122 CONECT 30 29 31 32 123 CONECT 31 30 124 CONECT 32 30 33 34 125 CONECT 33 32 126 127 128 CONECT 34 32 35 36 129 CONECT 35 34 130 CONECT 36 34 37 131 132 CONECT 37 36 38 133 134 CONECT 38 37 39 40 135 CONECT 39 38 136 137 138 CONECT 40 38 41 42 139 CONECT 41 40 140 CONECT 42 40 43 141 142 CONECT 43 42 44 45 82 CONECT 44 43 143 CONECT 45 43 46 CONECT 46 45 47 79 144 CONECT 47 46 48 145 146 CONECT 48 47 49 63 147 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 148 149 CONECT 53 52 54 150 151 CONECT 54 53 55 152 153 CONECT 55 54 56 154 155 CONECT 56 55 57 156 157 CONECT 57 56 58 158 159 CONECT 58 57 59 160 161 CONECT 59 58 60 162 163 CONECT 60 59 61 62 164 CONECT 61 60 165 166 167 CONECT 62 60 168 169 170 CONECT 63 48 64 171 172 CONECT 64 63 65 66 173 CONECT 65 64 174 CONECT 66 64 67 175 176 CONECT 67 66 68 69 177 CONECT 68 67 178 CONECT 69 67 70 179 180 CONECT 70 69 71 72 181 CONECT 71 70 182 CONECT 72 70 73 74 CONECT 73 72 183 184 185 CONECT 74 72 75 186 CONECT 75 74 76 187 CONECT 76 75 77 188 CONECT 77 76 78 16 189 CONECT 78 77 190 191 192 CONECT 79 46 80 193 194 CONECT 80 79 81 82 195 CONECT 81 80 196 CONECT 82 80 83 43 197 CONECT 83 82 198 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 7 CONECT 94 8 CONECT 95 8 CONECT 96 9 CONECT 97 10 CONECT 98 11 CONECT 99 11 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 15 CONECT 108 16 CONECT 109 21 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 26 CONECT 118 26 CONECT 119 27 CONECT 120 28 CONECT 121 29 CONECT 122 29 CONECT 123 30 CONECT 124 31 CONECT 125 32 CONECT 126 33 CONECT 127 33 CONECT 128 33 CONECT 129 34 CONECT 130 35 CONECT 131 36 CONECT 132 36 CONECT 133 37 CONECT 134 37 CONECT 135 38 CONECT 136 39 CONECT 137 39 CONECT 138 39 CONECT 139 40 CONECT 140 41 CONECT 141 42 CONECT 142 42 CONECT 143 44 CONECT 144 46 CONECT 145 47 CONECT 146 47 CONECT 147 48 CONECT 148 52 CONECT 149 52 CONECT 150 53 CONECT 151 53 CONECT 152 54 CONECT 153 54 CONECT 154 55 CONECT 155 55 CONECT 156 56 CONECT 157 56 CONECT 158 57 CONECT 159 57 CONECT 160 58 CONECT 161 58 CONECT 162 59 CONECT 163 59 CONECT 164 60 CONECT 165 61 CONECT 166 61 CONECT 167 61 CONECT 168 62 CONECT 169 62 CONECT 170 62 CONECT 171 63 CONECT 172 63 CONECT 173 64 CONECT 174 65 CONECT 175 66 CONECT 176 66 CONECT 177 67 CONECT 178 68 CONECT 179 69 CONECT 180 69 CONECT 181 70 CONECT 182 71 CONECT 183 73 CONECT 184 73 CONECT 185 73 CONECT 186 74 CONECT 187 75 CONECT 188 76 CONECT 189 77 CONECT 190 78 CONECT 191 78 CONECT 192 78 CONECT 193 79 CONECT 194 79 CONECT 195 80 CONECT 196 81 CONECT 197 82 CONECT 198 83 MASTER 0 0 0 0 0 0 0 0 198 0 398 0 END SMILES for NP0011587 (23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester)[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([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])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0011587 (23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester)InChI=1S/C65H115N3O15/c1-42(2)25-19-15-11-12-17-21-31-60(77)81-52-36-50(69)35-51(70)37-55(72)43(3)27-23-29-47(7)61(46(6)26-20-16-13-14-18-22-34-68-64(66)67-10)82-63(79)48(8)30-24-28-44(4)56(73)40-57(74)49(9)54(71)33-32-45(5)59(76)41-65(80)62(78)58(75)39-53(38-52)83-65/h13-14,23-24,27-30,42,44-47,49-59,61-62,69-76,78,80H,11-12,15-22,25-26,31-41H2,1-10H3,(H3,66,67,68)/b14-13-,28-24-,29-23-,43-27-,48-30-/t44-,45+,46+,47-,49-,50-,51-,52+,53+,54-,55+,56-,57-,58-,59+,61+,62+,65-/m1/s1 3D Structure for NP0011587 (23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H115N3O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1178.6410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1177.83282 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,5R,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S,6Z)-10-[(E)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,5R,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S,6Z)-10-[(E)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 10-methylundecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN=C(N)NCCCC=CCCC[C@H](C)[C@@H]1OC(=O)\C(C)=C/C=C\C(C)C(O)CC(O)C(C)C(O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/C=C\C1C)OC(=O)CCCCCCCCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H115N3O15/c1-42(2)25-19-15-11-12-17-21-31-60(77)81-52-36-50(69)35-51(70)37-55(72)43(3)27-23-29-47(7)61(46(6)26-20-16-13-14-18-22-34-68-64(66)67-10)82-63(79)48(8)30-24-28-44(4)56(73)40-57(74)49(9)54(71)33-32-45(5)59(76)41-65(80)62(78)58(75)39-53(38-52)83-65/h13-14,23-24,27-30,42,44-47,49-59,61-62,69-76,78,80H,11-12,15-22,25-26,31-41H2,1-10H3,(H3,66,67,68)/b14-13?,28-24-,29-23-,43-27-,48-30-/t44?,45-,46-,47?,49?,50+,51+,52-,53-,54?,55-,56?,57?,58+,59-,61-,62-,65+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UEVRSRIAXOGKNQ-HXZZCMKQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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