Showing NP-Card for Mycalamide A (NP0021073)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:22:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:35:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021073 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mycalamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mycalamide A is found in Candidatus Entotheonella, Mycale hentscheli and Stylinos n.sp.. It was first documented in 2020 (PMID: 32291345). Based on a literature review very few articles have been published on Mycalamide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021073 (Mycalamide A)Mrv1652307042107573D 76 78 0 0 0 0 999 V2000 6.0636 -2.3397 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -1.0907 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -0.5694 -1.1958 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1230 0.0157 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8759 -1.0353 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.8282 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 0.9122 0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6026 1.5014 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 0.1839 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -0.3512 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.0706 0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -0.6251 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7178 -1.7988 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -1.5201 2.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8526 -0.5964 2.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -0.3680 1.3843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9207 0.2038 0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6110 0.3369 -0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -0.0153 -1.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7390 1.2713 -0.9058 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3876 2.2149 -2.0369 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0411 2.5705 -2.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 3.4938 -1.7908 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8478 4.0425 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -1.0059 -0.0946 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7255 -0.5157 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 -2.2327 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -1.5445 0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2960 -1.9399 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -3.2740 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 0.6981 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 1.0532 -0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9340 2.3388 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -0.0168 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1193 0.5056 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 -3.0812 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -2.6176 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 0.1866 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -1.4300 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -0.2544 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -1.8320 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -0.3850 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 1.6881 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 2.1013 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.5000 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -0.9565 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -1.1058 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -2.4551 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 0.4384 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 1.2164 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.3456 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 1.0862 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.8064 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 1.7859 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 2.9339 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 4.2206 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 3.3595 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 5.0058 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 0.4523 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -0.5545 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 -1.2323 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -1.9169 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 -2.7610 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -2.8926 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.3855 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -3.4662 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -3.6297 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -3.8945 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 1.3093 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 2.9281 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 2.1593 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 3.0300 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 -0.5051 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8148 -0.2462 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 1.5106 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 0.4834 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 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 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 4 31 1 0 0 0 0 31 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 2 1 0 0 0 0 17 12 1 0 0 0 0 28 16 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 6 0 0 0 8 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 6 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 16 49 1 1 0 0 0 17 50 1 1 0 0 0 19 51 1 6 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 6 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 6 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 32 69 1 1 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 1 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M END 3D MOL for NP0021073 (Mycalamide A)RDKit 3D 76 78 0 0 0 0 0 0 0 0999 V2000 6.0636 -2.3397 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -1.0907 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -0.5694 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 0.0157 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8759 -1.0353 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.8282 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 0.9122 0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6026 1.5014 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 0.1839 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -0.3512 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.0706 0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -0.6251 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7178 -1.7988 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -1.5201 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -0.5964 2.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -0.3680 1.3843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9207 0.2038 0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6110 0.3369 -0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -0.0153 -1.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7390 1.2713 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 2.2149 -2.0369 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0411 2.5705 -2.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 3.4938 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 4.0425 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -1.0059 -0.0946 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7255 -0.5157 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 -2.2327 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -1.5445 0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2960 -1.9399 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -3.2740 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 0.6981 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 1.0532 -0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9340 2.3388 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -0.0168 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1193 0.5056 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 -3.0812 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -2.6176 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 0.1866 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -1.4300 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -0.2544 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -1.8320 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -0.3850 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 1.6881 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 2.1013 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.5000 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -0.9565 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -1.1058 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -2.4551 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 0.4384 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 1.2164 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.3456 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 1.0862 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.8064 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 1.7859 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 2.9339 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 4.2206 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 3.3595 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 5.0058 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 0.4523 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -0.5545 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 -1.2323 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -1.9169 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 -2.7610 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -2.8926 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.3855 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -3.4662 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -3.6297 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -3.8945 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 1.3093 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 2.9281 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 2.1593 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 3.0300 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 -0.5051 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8148 -0.2462 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 1.5106 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 0.4834 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 1 5 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 19 25 1 0 25 26 1 1 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 4 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 2 1 0 17 12 1 0 28 16 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 6 40 1 0 6 41 1 0 6 42 1 0 7 43 1 6 8 44 1 0 11 45 1 0 12 46 1 6 14 47 1 0 14 48 1 0 16 49 1 1 17 50 1 1 19 51 1 6 20 52 1 0 20 53 1 0 21 54 1 6 22 55 1 0 23 56 1 0 23 57 1 0 24 58 1 0 26 59 1 0 26 60 1 0 26 61 1 0 27 62 1 0 27 63 1 0 27 64 1 0 28 65 1 6 30 66 1 0 30 67 1 0 30 68 1 0 32 69 1 1 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 1 35 74 1 0 35 75 1 0 35 76 1 0 M END 3D SDF for NP0021073 (Mycalamide A)Mrv1652307042107573D 76 78 0 0 0 0 999 V2000 6.0636 -2.3397 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -1.0907 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -0.5694 -1.1958 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1230 0.0157 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8759 -1.0353 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.8282 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 0.9122 0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6026 1.5014 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 0.1839 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -0.3512 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.0706 0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -0.6251 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7178 -1.7988 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -1.5201 2.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8526 -0.5964 2.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -0.3680 1.3843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9207 0.2038 0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6110 0.3369 -0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -0.0153 -1.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7390 1.2713 -0.9058 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3876 2.2149 -2.0369 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0411 2.5705 -2.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 3.4938 -1.7908 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8478 4.0425 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -1.0059 -0.0946 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7255 -0.5157 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 -2.2327 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -1.5445 0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2960 -1.9399 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -3.2740 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 0.6981 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 1.0532 -0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9340 2.3388 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -0.0168 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1193 0.5056 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 -3.0812 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -2.6176 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 0.1866 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -1.4300 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -0.2544 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -1.8320 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -0.3850 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 1.6881 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 2.1013 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.5000 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -0.9565 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -1.1058 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -2.4551 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 0.4384 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 1.2164 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.3456 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 1.0862 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.8064 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 1.7859 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 2.9339 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 4.2206 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 3.3595 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 5.0058 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 0.4523 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -0.5545 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 -1.2323 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -1.9169 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 -2.7610 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -2.8926 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.3855 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -3.4662 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -3.6297 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -3.8945 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 1.3093 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 2.9281 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 2.1593 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 3.0300 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 -0.5051 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8148 -0.2462 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 1.5106 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 0.4834 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 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 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 4 31 1 0 0 0 0 31 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 2 1 0 0 0 0 17 12 1 0 0 0 0 28 16 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 6 0 0 0 8 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 6 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 16 49 1 1 0 0 0 17 50 1 1 0 0 0 19 51 1 6 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 6 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 6 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 32 69 1 1 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 1 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M END > <DATABASE_ID> NP0021073 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]2([H])[C@]([H])(OC([H])([H])O[C@]2([H])[C@@]([H])(OC([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(O[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22+,24-/m1/s1 > <INCHI_KEY> IJASURGZDJYQGF-UBZSBTAVSA-N > <FORMULA> C24H41NO10 > <MOLECULAR_WEIGHT> 503.589 > <EXACT_MASS> 503.273046524 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 52.63291216784205 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide > <ALOGPS_LOGP> 0.52 > <JCHEM_LOGP> 0.3121688440000014 > <ALOGPS_LOGS> -2.09 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.036083157788337 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.094890489524929 > <JCHEM_PKA_STRONGEST_BASIC> -2.9377126841361036 > <JCHEM_POLAR_SURFACE_AREA> 145.17000000000002 > <JCHEM_REFRACTIVITY> 122.41999999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.11e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021073 (Mycalamide A)RDKit 3D 76 78 0 0 0 0 0 0 0 0999 V2000 6.0636 -2.3397 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -1.0907 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -0.5694 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 0.0157 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8759 -1.0353 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.8282 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 0.9122 0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6026 1.5014 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 0.1839 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -0.3512 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.0706 0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -0.6251 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7178 -1.7988 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -1.5201 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -0.5964 2.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -0.3680 1.3843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9207 0.2038 0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6110 0.3369 -0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -0.0153 -1.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7390 1.2713 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 2.2149 -2.0369 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0411 2.5705 -2.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 3.4938 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 4.0425 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -1.0059 -0.0946 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7255 -0.5157 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 -2.2327 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -1.5445 0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2960 -1.9399 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -3.2740 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 0.6981 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 1.0532 -0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9340 2.3388 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -0.0168 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1193 0.5056 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 -3.0812 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -2.6176 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 0.1866 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -1.4300 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -0.2544 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -1.8320 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -0.3850 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 1.6881 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 2.1013 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.5000 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -0.9565 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -1.1058 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -2.4551 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 0.4384 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 1.2164 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.3456 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 1.0862 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.8064 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 1.7859 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 2.9339 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 4.2206 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 3.3595 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 5.0058 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 0.4523 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -0.5545 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 -1.2323 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -1.9169 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 -2.7610 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -2.8926 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.3855 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -3.4662 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -3.6297 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -3.8945 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 1.3093 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 2.9281 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 2.1593 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 3.0300 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 -0.5051 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8148 -0.2462 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 1.5106 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 0.4834 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 1 5 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 19 25 1 0 25 26 1 1 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 4 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 2 1 0 17 12 1 0 28 16 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 6 40 1 0 6 41 1 0 6 42 1 0 7 43 1 6 8 44 1 0 11 45 1 0 12 46 1 6 14 47 1 0 14 48 1 0 16 49 1 1 17 50 1 1 19 51 1 6 20 52 1 0 20 53 1 0 21 54 1 6 22 55 1 0 23 56 1 0 23 57 1 0 24 58 1 0 26 59 1 0 26 60 1 0 26 61 1 0 27 62 1 0 27 63 1 0 27 64 1 0 28 65 1 6 30 66 1 0 30 67 1 0 30 68 1 0 32 69 1 1 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 1 35 74 1 0 35 75 1 0 35 76 1 0 M END PDB for NP0021073 (Mycalamide A)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 6.064 -2.340 -1.395 0.00 0.00 C+0 HETATM 2 C UNK 0 5.739 -1.091 -1.217 0.00 0.00 C+0 HETATM 3 C UNK 0 4.329 -0.569 -1.196 0.00 0.00 C+0 HETATM 4 C UNK 0 4.123 0.016 0.183 0.00 0.00 C+0 HETATM 5 O UNK 0 3.876 -1.035 1.023 0.00 0.00 O+0 HETATM 6 C UNK 0 3.582 -0.828 2.318 0.00 0.00 C+0 HETATM 7 C UNK 0 2.906 0.912 0.113 0.00 0.00 C+0 HETATM 8 O UNK 0 2.603 1.501 1.347 0.00 0.00 O+0 HETATM 9 C UNK 0 1.684 0.184 -0.356 0.00 0.00 C+0 HETATM 10 O UNK 0 1.631 -0.351 -1.487 0.00 0.00 O+0 HETATM 11 N UNK 0 0.530 0.071 0.469 0.00 0.00 N+0 HETATM 12 C UNK 0 -0.667 -0.625 0.047 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.718 -1.799 0.805 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.879 -1.520 2.159 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.853 -0.596 2.439 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.693 -0.368 1.384 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.921 0.204 0.230 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.611 0.337 -0.930 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.901 -0.015 -1.009 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.739 1.271 -0.906 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.388 2.215 -2.037 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.041 2.571 -2.004 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.177 3.494 -1.791 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.848 4.043 -0.550 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.479 -1.006 -0.095 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.726 -0.516 0.630 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.945 -2.233 -0.893 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.537 -1.545 0.968 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.296 -1.940 2.066 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.182 -3.274 2.373 0.00 0.00 C+0 HETATM 31 O UNK 0 5.203 0.698 0.685 0.00 0.00 O+0 HETATM 32 C UNK 0 6.226 1.053 -0.100 0.00 0.00 C+0 HETATM 33 C UNK 0 5.934 2.339 -0.844 0.00 0.00 C+0 HETATM 34 C UNK 0 6.774 -0.017 -1.009 0.00 0.00 C+0 HETATM 35 C UNK 0 7.119 0.506 -2.387 0.00 0.00 C+0 HETATM 36 H UNK 0 5.283 -3.081 -1.541 0.00 0.00 H+0 HETATM 37 H UNK 0 7.091 -2.618 -1.395 0.00 0.00 H+0 HETATM 38 H UNK 0 4.227 0.187 -1.968 0.00 0.00 H+0 HETATM 39 H UNK 0 3.624 -1.430 -1.302 0.00 0.00 H+0 HETATM 40 H UNK 0 4.323 -0.254 2.910 0.00 0.00 H+0 HETATM 41 H UNK 0 3.505 -1.832 2.877 0.00 0.00 H+0 HETATM 42 H UNK 0 2.591 -0.385 2.465 0.00 0.00 H+0 HETATM 43 H UNK 0 3.112 1.688 -0.661 0.00 0.00 H+0 HETATM 44 H UNK 0 1.821 2.101 1.143 0.00 0.00 H+0 HETATM 45 H UNK 0 0.530 0.500 1.419 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.528 -0.957 -0.998 0.00 0.00 H+0 HETATM 47 H UNK 0 0.080 -1.106 2.593 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.107 -2.455 2.711 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.431 0.438 1.681 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.583 1.216 0.545 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.092 -0.346 -2.078 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.809 1.086 -0.944 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.512 1.806 0.043 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.723 1.786 -2.985 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.876 2.934 -1.106 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.859 4.221 -2.574 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.258 3.360 -1.876 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.148 5.006 -0.552 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.584 0.452 1.118 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.616 -0.555 -0.048 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.990 -1.232 1.462 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.350 -1.917 -1.888 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.751 -2.761 -0.383 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.080 -2.893 -1.125 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.959 -2.385 0.534 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.832 -3.466 3.265 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.186 -3.630 2.635 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.657 -3.894 1.560 0.00 0.00 H+0 HETATM 69 H UNK 0 7.088 1.309 0.591 0.00 0.00 H+0 HETATM 70 H UNK 0 5.131 2.928 -0.358 0.00 0.00 H+0 HETATM 71 H UNK 0 5.679 2.159 -1.906 0.00 0.00 H+0 HETATM 72 H UNK 0 6.828 3.030 -0.836 0.00 0.00 H+0 HETATM 73 H UNK 0 7.690 -0.505 -0.608 0.00 0.00 H+0 HETATM 74 H UNK 0 7.815 -0.246 -2.846 0.00 0.00 H+0 HETATM 75 H UNK 0 7.583 1.511 -2.359 0.00 0.00 H+0 HETATM 76 H UNK 0 6.208 0.483 -3.044 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 1 3 34 CONECT 3 2 4 38 39 CONECT 4 3 5 7 31 CONECT 5 4 6 CONECT 6 5 40 41 42 CONECT 7 4 8 9 43 CONECT 8 7 44 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 45 CONECT 12 11 13 17 46 CONECT 13 12 14 CONECT 14 13 15 47 48 CONECT 15 14 16 CONECT 16 15 17 28 49 CONECT 17 16 18 12 50 CONECT 18 17 19 CONECT 19 18 20 25 51 CONECT 20 19 21 52 53 CONECT 21 20 22 23 54 CONECT 22 21 55 CONECT 23 21 24 56 57 CONECT 24 23 58 CONECT 25 19 26 27 28 CONECT 26 25 59 60 61 CONECT 27 25 62 63 64 CONECT 28 25 29 16 65 CONECT 29 28 30 CONECT 30 29 66 67 68 CONECT 31 4 32 CONECT 32 31 33 34 69 CONECT 33 32 70 71 72 CONECT 34 32 35 2 73 CONECT 35 34 74 75 76 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 3 CONECT 40 6 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 8 CONECT 45 11 CONECT 46 12 CONECT 47 14 CONECT 48 14 CONECT 49 16 CONECT 50 17 CONECT 51 19 CONECT 52 20 CONECT 53 20 CONECT 54 21 CONECT 55 22 CONECT 56 23 CONECT 57 23 CONECT 58 24 CONECT 59 26 CONECT 60 26 CONECT 61 26 CONECT 62 27 CONECT 63 27 CONECT 64 27 CONECT 65 28 CONECT 66 30 CONECT 67 30 CONECT 68 30 CONECT 69 32 CONECT 70 33 CONECT 71 33 CONECT 72 33 CONECT 73 34 CONECT 74 35 CONECT 75 35 CONECT 76 35 MASTER 0 0 0 0 0 0 0 0 76 0 156 0 END SMILES for NP0021073 (Mycalamide A)[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]2([H])[C@]([H])(OC([H])([H])O[C@]2([H])[C@@]([H])(OC([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(O[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0021073 (Mycalamide A)InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22+,24-/m1/s1 3D Structure for NP0021073 (Mycalamide A) | 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Synonyms |
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Chemical Formula | C24H41NO10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 503.5890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 503.27305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H]1[C@H]2OCOC(NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](CC(O)CO)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15?,16-,17+,18+,19-,20-,22?,24-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IJASURGZDJYQGF-UBZSBTAVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA028635 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00047065 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 109444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 122770 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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