Showing NP-Card for Pyridomacrolidin (NP0023792)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:49:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023792 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pyridomacrolidin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pyridomacrolidin is found in Beauveria. It was first documented in 1998 (PMID: 9711226). Based on a literature review very few articles have been published on 2,13-dihydroxy-14-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]Heptadeca-11,13-diene-4,9,15-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023792 (Pyridomacrolidin)Mrv1652307042108203D 77 80 0 0 0 0 999 V2000 8.9145 0.9422 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 0.9454 0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1323 0.2268 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8407 0.8325 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 0.2613 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -1.1919 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 1.1439 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 0.6237 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.4983 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 2.7615 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 1.0204 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -0.2926 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -1.2964 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -0.5947 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -1.9871 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -2.8310 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -4.1762 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 -4.6827 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -6.0223 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -3.8442 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -2.5106 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 0.3577 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 1.6196 0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 1.9810 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 3.2221 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 2.4556 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 1.7744 0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3939 2.0879 -1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8007 0.9369 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 3.1336 -1.0749 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3324 3.2065 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 4.3869 0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6989 2.2750 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2714 1.0291 0.9216 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0325 0.7561 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -0.1404 1.1706 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2799 0.1242 2.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9087 -0.1771 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -0.8510 2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 0.3186 0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3755 -1.2099 -0.7583 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6900 -1.3471 -1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5513 1.7394 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8733 1.3013 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 0.0247 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2226 1.9887 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1938 0.5102 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 0.5864 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 1.9628 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -1.4647 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -1.6590 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -1.7403 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 2.2226 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -0.4216 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -2.2711 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -2.4532 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -4.8289 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -6.7577 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -4.3125 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -1.8832 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 2.0541 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 2.4804 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 1.0803 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 4.1317 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 2.9743 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0526 0.9879 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5814 -0.0554 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1224 0.6522 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9141 1.6921 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 -0.5175 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 -0.9936 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 1.1601 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 -0.5183 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 -0.3331 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.7786 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7540 -1.6804 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 -0.6461 -2.0564 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 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 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 2 0 0 0 0 38 40 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 0 0 0 0 24 11 1 0 0 0 0 40 27 1 0 0 0 0 21 15 1 0 0 0 0 40 22 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 6 0 0 0 4 49 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 13 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 27 61 1 1 0 0 0 28 62 1 6 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 34 66 1 1 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 40 74 1 6 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 M END 3D MOL for NP0023792 (Pyridomacrolidin)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 8.9145 0.9422 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 0.9454 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1323 0.2268 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8407 0.8325 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 0.2613 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -1.1919 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 1.1439 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 0.6237 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.4983 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 2.7615 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 1.0204 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -0.2926 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -1.2964 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -0.5947 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -1.9871 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -2.8310 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -4.1762 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 -4.6827 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -6.0223 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -3.8442 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -2.5106 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 0.3577 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 1.6196 0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 1.9810 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 3.2221 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 2.4556 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 1.7744 0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3939 2.0879 -1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8007 0.9369 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 3.1336 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3324 3.2065 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 4.3869 0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6989 2.2750 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2714 1.0291 0.9216 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0325 0.7561 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -0.1404 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2799 0.1242 2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 -0.1771 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -0.8510 2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 0.3186 0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3755 -1.2099 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6900 -1.3471 -1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5513 1.7394 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8733 1.3013 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 0.0247 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2226 1.9887 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1938 0.5102 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 0.5864 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 1.9628 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -1.4647 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -1.6590 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -1.7403 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 2.2226 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -0.4216 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -2.2711 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -2.4532 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -4.8289 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -6.7577 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -4.3125 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -1.8832 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 2.0541 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 2.4804 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 1.0803 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 4.1317 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 2.9743 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0526 0.9879 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5814 -0.0554 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1224 0.6522 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9141 1.6921 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 -0.5175 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 -0.9936 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 1.1601 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 -0.5183 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 -0.3331 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.7786 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7540 -1.6804 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 -0.6461 -2.0564 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 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 14 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 3 41 1 0 41 42 1 0 24 11 1 0 40 27 1 0 21 15 1 0 40 22 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 6 4 49 1 0 6 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 8 54 1 0 13 55 1 0 16 56 1 0 17 57 1 0 19 58 1 0 20 59 1 0 21 60 1 0 27 61 1 1 28 62 1 6 29 63 1 0 30 64 1 0 30 65 1 0 34 66 1 1 35 67 1 0 35 68 1 0 35 69 1 0 36 70 1 0 36 71 1 0 37 72 1 0 37 73 1 0 40 74 1 6 41 75 1 0 41 76 1 0 42 77 1 0 M END 3D SDF for NP0023792 (Pyridomacrolidin)Mrv1652307042108203D 77 80 0 0 0 0 999 V2000 8.9145 0.9422 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 0.9454 0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1323 0.2268 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8407 0.8325 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 0.2613 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -1.1919 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 1.1439 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 0.6237 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.4983 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 2.7615 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 1.0204 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -0.2926 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -1.2964 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -0.5947 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -1.9871 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -2.8310 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -4.1762 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 -4.6827 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -6.0223 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -3.8442 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -2.5106 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 0.3577 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 1.6196 0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 1.9810 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 3.2221 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 2.4556 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 1.7744 0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3939 2.0879 -1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8007 0.9369 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 3.1336 -1.0749 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3324 3.2065 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 4.3869 0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6989 2.2750 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2714 1.0291 0.9216 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0325 0.7561 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -0.1404 1.1706 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2799 0.1242 2.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9087 -0.1771 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -0.8510 2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 0.3186 0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3755 -1.2099 -0.7583 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6900 -1.3471 -1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5513 1.7394 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8733 1.3013 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 0.0247 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2226 1.9887 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1938 0.5102 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 0.5864 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 1.9628 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -1.4647 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -1.6590 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -1.7403 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 2.2226 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -0.4216 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -2.2711 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -2.4532 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -4.8289 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -6.7577 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -4.3125 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -1.8832 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 2.0541 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 2.4804 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 1.0803 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 4.1317 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 2.9743 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0526 0.9879 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5814 -0.0554 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1224 0.6522 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9141 1.6921 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 -0.5175 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 -0.9936 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 1.1601 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 -0.5183 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 -0.3331 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.7786 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7540 -1.6804 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 -0.6461 -2.0564 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 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 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 2 0 0 0 0 38 40 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 0 0 0 0 24 11 1 0 0 0 0 40 27 1 0 0 0 0 21 15 1 0 0 0 0 40 22 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 6 0 0 0 4 49 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 13 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 27 61 1 1 0 0 0 28 62 1 6 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 34 66 1 1 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 40 74 1 6 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 M END > <DATABASE_ID> NP0023792 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C2N(O[C@]3([H])[C@]2([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]3([H])O[H])C([H])([H])[H])C(=O)C(C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])=C1O[H] > <INCHI_IDENTIFIER> InChI=1S/C31H35NO10/c1-4-18(15-33)13-16(2)5-11-22(36)27-29(39)25(19-7-9-20(34)10-8-19)28-26-21(35)12-6-17(3)41-24(38)14-23(37)30(26)42-32(28)31(27)40/h5,7-11,13,17-18,23,26,30,33-34,37,39H,4,6,12,14-15H2,1-3H3/b11-5+,16-13+/t17-,18+,23-,26+,30-/m0/s1 > <INCHI_KEY> MZYQJUCQQHEQSG-CMOHNUJUSA-N > <FORMULA> C31H35NO10 > <MOLECULAR_WEIGHT> 581.618 > <EXACT_MASS> 581.226096331 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 61.562726522235394 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,6S,10R)-2,13-dihydroxy-14-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0^{11,16}]heptadeca-11,13-diene-4,9,15-trione > <ALOGPS_LOGP> 2.25 > <JCHEM_LOGP> 2.4573444146666668 > <ALOGPS_LOGS> -4.02 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.31951042653681 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.32587207381179 > <JCHEM_PKA_STRONGEST_BASIC> -1.636044183479593 > <JCHEM_POLAR_SURFACE_AREA> 170.89999999999998 > <JCHEM_REFRACTIVITY> 154.6853 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.50e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,6S,10R)-2,13-dihydroxy-14-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0^{11,16}]heptadeca-11,13-diene-4,9,15-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023792 (Pyridomacrolidin)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 8.9145 0.9422 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 0.9454 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1323 0.2268 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8407 0.8325 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 0.2613 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -1.1919 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 1.1439 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 0.6237 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.4983 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 2.7615 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 1.0204 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -0.2926 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -1.2964 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -0.5947 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -1.9871 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -2.8310 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -4.1762 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 -4.6827 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -6.0223 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -3.8442 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -2.5106 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 0.3577 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 1.6196 0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 1.9810 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 3.2221 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 2.4556 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 1.7744 0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3939 2.0879 -1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8007 0.9369 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 3.1336 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3324 3.2065 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 4.3869 0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6989 2.2750 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2714 1.0291 0.9216 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0325 0.7561 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -0.1404 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2799 0.1242 2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 -0.1771 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -0.8510 2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 0.3186 0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3755 -1.2099 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6900 -1.3471 -1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5513 1.7394 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8733 1.3013 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 0.0247 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2226 1.9887 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1938 0.5102 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 0.5864 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 1.9628 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -1.4647 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -1.6590 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -1.7403 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 2.2226 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -0.4216 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -2.2711 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -2.4532 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -4.8289 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -6.7577 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -4.3125 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -1.8832 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 2.0541 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 2.4804 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 1.0803 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 4.1317 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 2.9743 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0526 0.9879 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5814 -0.0554 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1224 0.6522 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9141 1.6921 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 -0.5175 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 -0.9936 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 1.1601 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 -0.5183 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 -0.3331 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.7786 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7540 -1.6804 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 -0.6461 -2.0564 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 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 14 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 3 41 1 0 41 42 1 0 24 11 1 0 40 27 1 0 21 15 1 0 40 22 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 6 4 49 1 0 6 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 8 54 1 0 13 55 1 0 16 56 1 0 17 57 1 0 19 58 1 0 20 59 1 0 21 60 1 0 27 61 1 1 28 62 1 6 29 63 1 0 30 64 1 0 30 65 1 0 34 66 1 1 35 67 1 0 35 68 1 0 35 69 1 0 36 70 1 0 36 71 1 0 37 72 1 0 37 73 1 0 40 74 1 6 41 75 1 0 41 76 1 0 42 77 1 0 M END PDB for NP0023792 (Pyridomacrolidin)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 8.915 0.942 1.623 0.00 0.00 C+0 HETATM 2 C UNK 0 9.198 0.945 0.182 0.00 0.00 C+0 HETATM 3 C UNK 0 8.132 0.227 -0.672 0.00 0.00 C+0 HETATM 4 C UNK 0 6.841 0.833 -0.530 0.00 0.00 C+0 HETATM 5 C UNK 0 5.663 0.261 -0.435 0.00 0.00 C+0 HETATM 6 C UNK 0 5.566 -1.192 -0.467 0.00 0.00 C+0 HETATM 7 C UNK 0 4.483 1.144 -0.289 0.00 0.00 C+0 HETATM 8 C UNK 0 3.271 0.624 -0.212 0.00 0.00 C+0 HETATM 9 C UNK 0 2.106 1.498 -0.063 0.00 0.00 C+0 HETATM 10 O UNK 0 2.315 2.761 -0.001 0.00 0.00 O+0 HETATM 11 C UNK 0 0.754 1.020 0.017 0.00 0.00 C+0 HETATM 12 C UNK 0 0.351 -0.293 -0.046 0.00 0.00 C+0 HETATM 13 O UNK 0 1.255 -1.296 -0.217 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.991 -0.595 0.067 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.376 -1.987 -0.041 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.078 -2.831 1.002 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.389 -4.176 1.021 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.042 -4.683 -0.094 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.362 -6.022 -0.094 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.348 -3.844 -1.149 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.023 -2.511 -1.133 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.960 0.358 0.243 0.00 0.00 C+0 HETATM 23 N UNK 0 -1.535 1.620 0.299 0.00 0.00 N+0 HETATM 24 C UNK 0 -0.231 1.981 0.194 0.00 0.00 C+0 HETATM 25 O UNK 0 0.085 3.222 0.258 0.00 0.00 O+0 HETATM 26 O UNK 0 -2.590 2.456 0.462 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.783 1.774 0.213 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.394 2.088 -1.111 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.801 0.937 -1.830 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.449 3.134 -1.075 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.332 3.207 0.083 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.838 4.387 0.253 0.00 0.00 O+0 HETATM 33 O UNK 0 -6.699 2.275 0.980 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.271 1.029 0.922 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.033 0.756 -0.359 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.352 -0.140 1.171 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.280 0.124 2.183 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.909 -0.177 1.698 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.193 -0.851 2.396 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.407 0.319 0.404 0.00 0.00 C+0 HETATM 41 C UNK 0 8.376 -1.210 -0.758 0.00 0.00 C+0 HETATM 42 O UNK 0 9.690 -1.347 -1.356 0.00 0.00 O+0 HETATM 43 H UNK 0 9.551 1.739 2.110 0.00 0.00 H+0 HETATM 44 H UNK 0 7.873 1.301 1.799 0.00 0.00 H+0 HETATM 45 H UNK 0 9.140 0.025 2.174 0.00 0.00 H+0 HETATM 46 H UNK 0 9.223 1.989 -0.189 0.00 0.00 H+0 HETATM 47 H UNK 0 10.194 0.510 -0.018 0.00 0.00 H+0 HETATM 48 H UNK 0 8.471 0.586 -1.722 0.00 0.00 H+0 HETATM 49 H UNK 0 6.782 1.963 -0.488 0.00 0.00 H+0 HETATM 50 H UNK 0 4.566 -1.465 0.032 0.00 0.00 H+0 HETATM 51 H UNK 0 5.433 -1.659 -1.454 0.00 0.00 H+0 HETATM 52 H UNK 0 6.244 -1.740 0.229 0.00 0.00 H+0 HETATM 53 H UNK 0 4.562 2.223 -0.241 0.00 0.00 H+0 HETATM 54 H UNK 0 3.115 -0.422 -0.265 0.00 0.00 H+0 HETATM 55 H UNK 0 1.125 -2.271 -0.298 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.561 -2.453 1.893 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.139 -4.829 1.862 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.740 -6.758 -0.456 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.862 -4.313 -1.989 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.265 -1.883 -1.951 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.436 2.054 1.071 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.570 2.480 -1.754 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.654 1.080 -2.299 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.963 4.132 -1.300 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.104 2.974 -1.983 0.00 0.00 H+0 HETATM 66 H UNK 0 -8.053 0.988 1.741 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.581 -0.055 -0.950 0.00 0.00 H+0 HETATM 68 H UNK 0 -9.122 0.652 -0.204 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.914 1.692 -0.982 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.931 -0.518 0.194 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.029 -0.994 1.481 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.366 1.160 2.624 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.533 -0.518 3.081 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.847 -0.333 -0.378 0.00 0.00 H+0 HETATM 75 H UNK 0 8.530 -1.779 0.175 0.00 0.00 H+0 HETATM 76 H UNK 0 7.754 -1.680 -1.525 0.00 0.00 H+0 HETATM 77 H UNK 0 9.775 -0.646 -2.056 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 46 47 CONECT 3 2 4 41 48 CONECT 4 3 5 49 CONECT 5 4 6 7 CONECT 6 5 50 51 52 CONECT 7 5 8 53 CONECT 8 7 9 54 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 24 CONECT 12 11 13 14 CONECT 13 12 55 CONECT 14 12 15 22 CONECT 15 14 16 21 CONECT 16 15 17 56 CONECT 17 16 18 57 CONECT 18 17 19 20 CONECT 19 18 58 CONECT 20 18 21 59 CONECT 21 20 15 60 CONECT 22 14 23 40 CONECT 23 22 24 26 CONECT 24 23 25 11 CONECT 25 24 CONECT 26 23 27 CONECT 27 26 28 40 61 CONECT 28 27 29 30 62 CONECT 29 28 63 CONECT 30 28 31 64 65 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 36 66 CONECT 35 34 67 68 69 CONECT 36 34 37 70 71 CONECT 37 36 38 72 73 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 27 22 74 CONECT 41 3 42 75 76 CONECT 42 41 77 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 2 CONECT 48 3 CONECT 49 4 CONECT 50 6 CONECT 51 6 CONECT 52 6 CONECT 53 7 CONECT 54 8 CONECT 55 13 CONECT 56 16 CONECT 57 17 CONECT 58 19 CONECT 59 20 CONECT 60 21 CONECT 61 27 CONECT 62 28 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 34 CONECT 67 35 CONECT 68 35 CONECT 69 35 CONECT 70 36 CONECT 71 36 CONECT 72 37 CONECT 73 37 CONECT 74 40 CONECT 75 41 CONECT 76 41 CONECT 77 42 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END SMILES for NP0023792 (Pyridomacrolidin)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C2N(O[C@]3([H])[C@]2([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]3([H])O[H])C([H])([H])[H])C(=O)C(C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])=C1O[H] INCHI for NP0023792 (Pyridomacrolidin)InChI=1S/C31H35NO10/c1-4-18(15-33)13-16(2)5-11-22(36)27-29(39)25(19-7-9-20(34)10-8-19)28-26-21(35)12-6-17(3)41-24(38)14-23(37)30(26)42-32(28)31(27)40/h5,7-11,13,17-18,23,26,30,33-34,37,39H,4,6,12,14-15H2,1-3H3/b11-5+,16-13+/t17-,18+,23-,26+,30-/m0/s1 3D Structure for NP0023792 (Pyridomacrolidin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H35NO10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 581.6180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 581.22610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,6S,10R)-2,13-dihydroxy-14-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0^{11,16}]heptadeca-11,13-diene-4,9,15-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,6S,10R)-2,13-dihydroxy-14-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0^{11,16}]heptadeca-11,13-diene-4,9,15-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(CO)\C=C(/C)\C=C\C(=O)C1=C(O)C(=C2C3C(ON2C1=O)C(O)CC(=O)OC(C)CCC3=O)C1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H35NO10/c1-4-18(15-33)13-16(2)5-11-22(36)27-29(39)25(19-7-9-20(34)10-8-19)28-26-21(35)12-6-17(3)41-24(38)14-23(37)30(26)42-32(28)31(27)40/h5,7-11,13,17-18,23,26,30,33-34,37,39H,4,6,12,14-15H2,1-3H3/b11-5+,16-13+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MZYQJUCQQHEQSG-CMOHNUJUSA-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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Species Where Detected |
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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 | NPA004861 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444000 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 54678908 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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