Showing NP-Card for Hydroxymycotrienin A (NP0023166)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:16:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Hydroxymycotrienin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Hydroxymycotrienin A is found in Bacillus and Bacillus sp. BMJ958-62F4. It was first documented in 1996 (PMID: 8682718). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023166 (Hydroxymycotrienin A)Mrv1652307042108143D 91 93 0 0 0 0 999 V2000 5.3989 3.6816 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 2.5512 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 2.6400 1.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3827 2.5354 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.3888 2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 0.3668 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 0.6561 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.5810 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.5767 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 0.2813 1.5075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5097 -0.4246 0.5637 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7663 -0.7544 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -0.1913 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.6574 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -0.5177 1.4015 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1841 -0.0809 2.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 0.2525 0.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 -0.3368 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4493 -1.6060 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4206 0.5023 -0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4787 -0.3243 -1.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7262 0.4998 -1.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4393 1.9893 -1.4535 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8576 2.4420 -0.1336 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1047 1.2929 0.5388 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0047 -1.6280 -0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2178 -2.3903 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -2.6031 0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1305 -2.8850 1.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -3.8857 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -4.1152 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -2.9884 -0.7351 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4352 -3.3553 -1.3935 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1478 -2.0424 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -1.5223 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.2532 -3.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 0.2118 -4.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 0.4485 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 -0.0343 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 0.9336 -0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 1.4933 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 1.9865 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 1.5472 1.6425 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0861 -1.3202 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -1.8224 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 3.8306 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 4.5759 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 3.5835 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 3.5997 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.4058 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 1.2256 3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.6858 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.1419 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 2.2930 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 2.5286 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -0.2748 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 0.5934 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.3436 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -1.5882 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.5203 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.4796 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 1.0444 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 1.2884 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9534 1.2045 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0676 -0.6873 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7088 -1.2163 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2177 0.2712 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4535 0.2981 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7362 2.2235 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4148 2.4953 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6684 2.7396 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1811 3.2920 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8014 0.5814 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3320 1.6472 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -1.2935 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -2.8411 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -3.1401 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -1.6636 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -2.1622 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -3.6869 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -4.6423 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -5.1639 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.2100 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -2.4333 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -3.7965 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -4.1942 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -2.0639 -3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 1.4153 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 1.3537 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 0.5471 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 1.7865 2.6422 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 2 0 0 0 0 43 3 1 0 0 0 0 25 20 1 0 0 0 0 44 34 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 6 0 0 0 4 50 1 0 0 0 0 5 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 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 6 0 0 0 15 59 1 1 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 20 64 1 6 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 6 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 1 0 0 0 29 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 35 87 1 0 0 0 0 38 88 1 0 0 0 0 40 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 M END 3D MOL for NP0023166 (Hydroxymycotrienin A)RDKit 3D 91 93 0 0 0 0 0 0 0 0999 V2000 5.3989 3.6816 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 2.5512 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 2.6400 1.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3827 2.5354 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.3888 2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 0.3668 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 0.6561 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.5810 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.5767 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 0.2813 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -0.4246 0.5637 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7663 -0.7544 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -0.1913 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.6574 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -0.5177 1.4015 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1841 -0.0809 2.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 0.2525 0.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 -0.3368 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4493 -1.6060 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4206 0.5023 -0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4787 -0.3243 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7262 0.4998 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4393 1.9893 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8576 2.4420 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1047 1.2929 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -1.6280 -0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2178 -2.3903 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -2.6031 0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1305 -2.8850 1.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -3.8857 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -4.1152 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -2.9884 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -3.3553 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 -2.0424 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -1.5223 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.2532 -3.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 0.2118 -4.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 0.4485 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 -0.0343 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 0.9336 -0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 1.4933 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 1.9865 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 1.5472 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -1.3202 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -1.8224 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 3.8306 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 4.5759 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 3.5835 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 3.5997 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.4058 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 1.2256 3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.6858 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.1419 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 2.2930 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 2.5286 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -0.2748 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 0.5934 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.3436 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -1.5882 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.5203 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.4796 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 1.0444 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 1.2884 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9534 1.2045 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0676 -0.6873 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7088 -1.2163 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2177 0.2712 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4535 0.2981 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7362 2.2235 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4148 2.4953 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6684 2.7396 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1811 3.2920 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8014 0.5814 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3320 1.6472 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -1.2935 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -2.8411 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -3.1401 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -1.6636 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -2.1622 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -3.6869 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -4.6423 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -5.1639 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.2100 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -2.4333 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -3.7965 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -4.1942 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -2.0639 -3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 1.4153 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 1.3537 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 0.5471 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 1.7865 2.6422 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 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 11 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 39 44 1 0 44 45 2 0 43 3 1 0 25 20 1 0 44 34 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 6 4 50 1 0 5 51 1 0 6 52 1 0 7 53 1 0 8 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 6 15 59 1 1 16 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 20 64 1 6 21 65 1 0 21 66 1 0 22 67 1 0 22 68 1 0 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 25 73 1 0 25 74 1 0 26 75 1 6 27 76 1 0 27 77 1 0 27 78 1 0 28 79 1 1 29 80 1 0 30 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 33 85 1 0 33 86 1 0 35 87 1 0 38 88 1 0 40 89 1 0 43 90 1 0 43 91 1 0 M END 3D SDF for NP0023166 (Hydroxymycotrienin A)Mrv1652307042108143D 91 93 0 0 0 0 999 V2000 5.3989 3.6816 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 2.5512 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 2.6400 1.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3827 2.5354 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.3888 2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 0.3668 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 0.6561 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.5810 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.5767 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 0.2813 1.5075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5097 -0.4246 0.5637 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7663 -0.7544 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -0.1913 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.6574 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -0.5177 1.4015 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1841 -0.0809 2.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 0.2525 0.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 -0.3368 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4493 -1.6060 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4206 0.5023 -0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4787 -0.3243 -1.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7262 0.4998 -1.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4393 1.9893 -1.4535 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8576 2.4420 -0.1336 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1047 1.2929 0.5388 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0047 -1.6280 -0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2178 -2.3903 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -2.6031 0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1305 -2.8850 1.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -3.8857 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -4.1152 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -2.9884 -0.7351 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4352 -3.3553 -1.3935 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1478 -2.0424 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -1.5223 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.2532 -3.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 0.2118 -4.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 0.4485 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 -0.0343 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 0.9336 -0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 1.4933 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 1.9865 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 1.5472 1.6425 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0861 -1.3202 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -1.8224 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 3.8306 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 4.5759 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 3.5835 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 3.5997 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.4058 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 1.2256 3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.6858 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.1419 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 2.2930 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 2.5286 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -0.2748 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 0.5934 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.3436 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -1.5882 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.5203 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.4796 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 1.0444 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 1.2884 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9534 1.2045 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0676 -0.6873 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7088 -1.2163 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2177 0.2712 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4535 0.2981 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7362 2.2235 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4148 2.4953 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6684 2.7396 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1811 3.2920 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8014 0.5814 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3320 1.6472 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -1.2935 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -2.8411 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -3.1401 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -1.6636 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -2.1622 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -3.6869 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -4.6423 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -5.1639 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.2100 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -2.4333 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -3.7965 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -4.1942 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -2.0639 -3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 1.4153 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 1.3537 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 0.5471 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 1.7865 2.6422 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 2 0 0 0 0 43 3 1 0 0 0 0 25 20 1 0 0 0 0 44 34 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 6 0 0 0 4 50 1 0 0 0 0 5 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 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 6 0 0 0 15 59 1 1 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 20 64 1 6 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 6 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 1 0 0 0 29 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 35 87 1 0 0 0 0 38 88 1 0 0 0 0 40 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 M END > <DATABASE_ID> NP0023166 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])\C([H])=C([H])/C([H])([H])C([H])([H])C2=C([H])C(=O)C([H])=C(N([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[H])C2=O > <INCHI_IDENTIFIER> InChI=1S/C35H46N2O8/c1-23-30(39)18-13-12-16-26-20-27(38)21-29(33(26)41)37-32(40)22-28(44-3)17-10-5-4-6-11-19-31(23)45-35(43)24(2)36-34(42)25-14-8-7-9-15-25/h4-6,10-11,13,17-18,20-21,23-25,28,30-31,39H,7-9,12,14-16,19,22H2,1-3H3,(H,36,42)(H,37,40)/b5-4-,11-6-,17-10-,18-13-/t23-,24-,28+,30+,31+/m1/s1 > <INCHI_KEY> TZUOLVRFZJPGRC-FBBOGLDKSA-N > <FORMULA> C35H46N2O8 > <MOLECULAR_WEIGHT> 622.759 > <EXACT_MASS> 622.325416449 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 91 > <JCHEM_AVERAGE_POLARIZABILITY> 67.32198179754432 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R,6Z,8Z,10Z,13S,14R,15S,16Z)-15-hydroxy-5-methoxy-14-methyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-(cyclohexylformamido)propanoate > <ALOGPS_LOGP> 4.14 > <JCHEM_LOGP> 4.026519760666668 > <ALOGPS_LOGS> -5.35 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.041705549661916 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.44658100247781 > <JCHEM_PKA_STRONGEST_BASIC> -1.0456782949351826 > <JCHEM_POLAR_SURFACE_AREA> 148.1 > <JCHEM_REFRACTIVITY> 176.8803000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.77e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,6Z,8Z,10Z,13S,14R,15S,16Z)-15-hydroxy-5-methoxy-14-methyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-(cyclohexylformamido)propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023166 (Hydroxymycotrienin A)RDKit 3D 91 93 0 0 0 0 0 0 0 0999 V2000 5.3989 3.6816 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 2.5512 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 2.6400 1.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3827 2.5354 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.3888 2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 0.3668 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 0.6561 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.5810 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.5767 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 0.2813 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -0.4246 0.5637 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7663 -0.7544 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -0.1913 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.6574 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -0.5177 1.4015 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1841 -0.0809 2.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 0.2525 0.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 -0.3368 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4493 -1.6060 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4206 0.5023 -0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4787 -0.3243 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7262 0.4998 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4393 1.9893 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8576 2.4420 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1047 1.2929 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -1.6280 -0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2178 -2.3903 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -2.6031 0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1305 -2.8850 1.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -3.8857 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -4.1152 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -2.9884 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -3.3553 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 -2.0424 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -1.5223 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.2532 -3.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 0.2118 -4.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 0.4485 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 -0.0343 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 0.9336 -0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 1.4933 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 1.9865 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 1.5472 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -1.3202 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -1.8224 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 3.8306 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 4.5759 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 3.5835 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 3.5997 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.4058 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 1.2256 3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.6858 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.1419 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 2.2930 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 2.5286 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -0.2748 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 0.5934 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.3436 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -1.5882 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.5203 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.4796 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 1.0444 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 1.2884 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9534 1.2045 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0676 -0.6873 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7088 -1.2163 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2177 0.2712 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4535 0.2981 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7362 2.2235 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4148 2.4953 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6684 2.7396 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1811 3.2920 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8014 0.5814 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3320 1.6472 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -1.2935 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -2.8411 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -3.1401 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -1.6636 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -2.1622 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -3.6869 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -4.6423 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -5.1639 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.2100 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -2.4333 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -3.7965 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -4.1942 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -2.0639 -3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 1.4153 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 1.3537 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 0.5471 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 1.7865 2.6422 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 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 11 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 39 44 1 0 44 45 2 0 43 3 1 0 25 20 1 0 44 34 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 6 4 50 1 0 5 51 1 0 6 52 1 0 7 53 1 0 8 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 6 15 59 1 1 16 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 20 64 1 6 21 65 1 0 21 66 1 0 22 67 1 0 22 68 1 0 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 25 73 1 0 25 74 1 0 26 75 1 6 27 76 1 0 27 77 1 0 27 78 1 0 28 79 1 1 29 80 1 0 30 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 33 85 1 0 33 86 1 0 35 87 1 0 38 88 1 0 40 89 1 0 43 90 1 0 43 91 1 0 M END PDB for NP0023166 (Hydroxymycotrienin 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 5.399 3.682 -0.709 0.00 0.00 C+0 HETATM 2 O UNK 0 5.085 2.551 0.043 0.00 0.00 O+0 HETATM 3 C UNK 0 5.481 2.640 1.348 0.00 0.00 C+0 HETATM 4 C UNK 0 4.383 2.535 2.343 0.00 0.00 C+0 HETATM 5 C UNK 0 3.783 1.389 2.615 0.00 0.00 C+0 HETATM 6 C UNK 0 3.590 0.367 1.599 0.00 0.00 C+0 HETATM 7 C UNK 0 3.109 0.656 0.401 0.00 0.00 C+0 HETATM 8 C UNK 0 2.012 1.581 0.192 0.00 0.00 C+0 HETATM 9 C UNK 0 0.923 1.577 0.939 0.00 0.00 C+0 HETATM 10 C UNK 0 0.397 0.281 1.508 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.510 -0.425 0.564 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.766 -0.754 1.172 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.957 -0.191 0.785 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.908 0.657 -0.159 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.267 -0.518 1.401 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.184 -0.081 2.849 0.00 0.00 C+0 HETATM 17 N UNK 0 -5.307 0.253 0.751 0.00 0.00 N+0 HETATM 18 C UNK 0 -6.389 -0.337 0.068 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.449 -1.606 0.023 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.421 0.502 -0.576 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.479 -0.324 -1.242 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.726 0.500 -1.436 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.439 1.989 -1.454 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.858 2.442 -0.134 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.105 1.293 0.539 0.00 0.00 C+0 HETATM 26 C UNK 0 0.005 -1.628 -0.130 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.218 -2.390 -0.672 0.00 0.00 C+0 HETATM 28 C UNK 0 0.761 -2.603 0.718 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.131 -2.885 1.794 0.00 0.00 O+0 HETATM 30 C UNK 0 1.044 -3.886 0.075 0.00 0.00 C+0 HETATM 31 C UNK 0 2.283 -4.115 -0.337 0.00 0.00 C+0 HETATM 32 C UNK 0 3.106 -2.988 -0.735 0.00 0.00 C+0 HETATM 33 C UNK 0 4.435 -3.355 -1.393 0.00 0.00 C+0 HETATM 34 C UNK 0 5.148 -2.042 -1.557 0.00 0.00 C+0 HETATM 35 C UNK 0 4.744 -1.522 -2.754 0.00 0.00 C+0 HETATM 36 C UNK 0 5.203 -0.253 -3.266 0.00 0.00 C+0 HETATM 37 O UNK 0 4.820 0.212 -4.375 0.00 0.00 O+0 HETATM 38 C UNK 0 6.136 0.449 -2.414 0.00 0.00 C+0 HETATM 39 C UNK 0 6.565 -0.034 -1.206 0.00 0.00 C+0 HETATM 40 N UNK 0 7.474 0.934 -0.645 0.00 0.00 N+0 HETATM 41 C UNK 0 7.591 1.493 0.647 0.00 0.00 C+0 HETATM 42 O UNK 0 8.721 1.986 0.980 0.00 0.00 O+0 HETATM 43 C UNK 0 6.492 1.547 1.643 0.00 0.00 C+0 HETATM 44 C UNK 0 6.086 -1.320 -0.714 0.00 0.00 C+0 HETATM 45 O UNK 0 6.483 -1.822 0.454 0.00 0.00 O+0 HETATM 46 H UNK 0 6.492 3.831 -0.702 0.00 0.00 H+0 HETATM 47 H UNK 0 4.906 4.576 -0.256 0.00 0.00 H+0 HETATM 48 H UNK 0 5.039 3.583 -1.751 0.00 0.00 H+0 HETATM 49 H UNK 0 5.967 3.600 1.513 0.00 0.00 H+0 HETATM 50 H UNK 0 4.025 3.406 2.894 0.00 0.00 H+0 HETATM 51 H UNK 0 3.446 1.226 3.625 0.00 0.00 H+0 HETATM 52 H UNK 0 3.825 -0.686 1.787 0.00 0.00 H+0 HETATM 53 H UNK 0 3.606 0.142 -0.442 0.00 0.00 H+0 HETATM 54 H UNK 0 2.076 2.293 -0.601 0.00 0.00 H+0 HETATM 55 H UNK 0 0.442 2.529 1.115 0.00 0.00 H+0 HETATM 56 H UNK 0 1.230 -0.275 1.908 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.227 0.593 2.394 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.774 0.344 -0.227 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.460 -1.588 1.285 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.041 -0.520 3.398 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.234 -0.480 3.244 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.209 1.044 2.863 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.243 1.288 0.797 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.953 1.204 -1.298 0.00 0.00 H+0 HETATM 65 H UNK 0 -8.068 -0.687 -2.214 0.00 0.00 H+0 HETATM 66 H UNK 0 -8.709 -1.216 -0.598 0.00 0.00 H+0 HETATM 67 H UNK 0 -10.218 0.271 -2.414 0.00 0.00 H+0 HETATM 68 H UNK 0 -10.454 0.298 -0.637 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.736 2.224 -2.274 0.00 0.00 H+0 HETATM 70 H UNK 0 -10.415 2.495 -1.577 0.00 0.00 H+0 HETATM 71 H UNK 0 -9.668 2.740 0.552 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.181 3.292 -0.291 0.00 0.00 H+0 HETATM 73 H UNK 0 -8.801 0.581 1.025 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.332 1.647 1.229 0.00 0.00 H+0 HETATM 75 H UNK 0 0.543 -1.294 -1.036 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.809 -2.841 0.135 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.845 -3.140 -1.387 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.813 -1.664 -1.280 0.00 0.00 H+0 HETATM 79 H UNK 0 1.629 -2.162 1.247 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.637 -3.687 1.571 0.00 0.00 H+0 HETATM 81 H UNK 0 0.254 -4.642 -0.065 0.00 0.00 H+0 HETATM 82 H UNK 0 2.635 -5.164 -0.360 0.00 0.00 H+0 HETATM 83 H UNK 0 3.253 -2.210 0.046 0.00 0.00 H+0 HETATM 84 H UNK 0 2.574 -2.433 -1.545 0.00 0.00 H+0 HETATM 85 H UNK 0 4.105 -3.797 -2.382 0.00 0.00 H+0 HETATM 86 H UNK 0 4.953 -4.194 -0.972 0.00 0.00 H+0 HETATM 87 H UNK 0 4.022 -2.064 -3.394 0.00 0.00 H+0 HETATM 88 H UNK 0 6.500 1.415 -2.814 0.00 0.00 H+0 HETATM 89 H UNK 0 8.223 1.354 -1.342 0.00 0.00 H+0 HETATM 90 H UNK 0 6.030 0.547 1.756 0.00 0.00 H+0 HETATM 91 H UNK 0 6.909 1.787 2.642 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 CONECT 3 2 4 43 49 CONECT 4 3 5 50 CONECT 5 4 6 51 CONECT 6 5 7 52 CONECT 7 6 8 53 CONECT 8 7 9 54 CONECT 9 8 10 55 CONECT 10 9 11 56 57 CONECT 11 10 12 26 58 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 59 CONECT 16 15 60 61 62 CONECT 17 15 18 63 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 25 64 CONECT 21 20 22 65 66 CONECT 22 21 23 67 68 CONECT 23 22 24 69 70 CONECT 24 23 25 71 72 CONECT 25 24 20 73 74 CONECT 26 11 27 28 75 CONECT 27 26 76 77 78 CONECT 28 26 29 30 79 CONECT 29 28 80 CONECT 30 28 31 81 CONECT 31 30 32 82 CONECT 32 31 33 83 84 CONECT 33 32 34 85 86 CONECT 34 33 35 44 CONECT 35 34 36 87 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 88 CONECT 39 38 40 44 CONECT 40 39 41 89 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 3 90 91 CONECT 44 39 45 34 CONECT 45 44 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 3 CONECT 50 4 CONECT 51 5 CONECT 52 6 CONECT 53 7 CONECT 54 8 CONECT 55 9 CONECT 56 10 CONECT 57 10 CONECT 58 11 CONECT 59 15 CONECT 60 16 CONECT 61 16 CONECT 62 16 CONECT 63 17 CONECT 64 20 CONECT 65 21 CONECT 66 21 CONECT 67 22 CONECT 68 22 CONECT 69 23 CONECT 70 23 CONECT 71 24 CONECT 72 24 CONECT 73 25 CONECT 74 25 CONECT 75 26 CONECT 76 27 CONECT 77 27 CONECT 78 27 CONECT 79 28 CONECT 80 29 CONECT 81 30 CONECT 82 31 CONECT 83 32 CONECT 84 32 CONECT 85 33 CONECT 86 33 CONECT 87 35 CONECT 88 38 CONECT 89 40 CONECT 90 43 CONECT 91 43 MASTER 0 0 0 0 0 0 0 0 91 0 186 0 END SMILES for NP0023166 (Hydroxymycotrienin A)[H]O[C@@]1([H])\C([H])=C([H])/C([H])([H])C([H])([H])C2=C([H])C(=O)C([H])=C(N([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[H])C2=O INCHI for NP0023166 (Hydroxymycotrienin A)InChI=1S/C35H46N2O8/c1-23-30(39)18-13-12-16-26-20-27(38)21-29(33(26)41)37-32(40)22-28(44-3)17-10-5-4-6-11-19-31(23)45-35(43)24(2)36-34(42)25-14-8-7-9-15-25/h4-6,10-11,13,17-18,20-21,23-25,28,30-31,39H,7-9,12,14-16,19,22H2,1-3H3,(H,36,42)(H,37,40)/b5-4-,11-6-,17-10-,18-13-/t23-,24-,28+,30+,31+/m1/s1 3D Structure for NP0023166 (Hydroxymycotrienin A) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H46N2O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 622.7590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 622.32542 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R,6Z,8Z,10Z,13S,14R,15S,16Z)-15-hydroxy-5-methoxy-14-methyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-(cyclohexylformamido)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R,6Z,8Z,10Z,13S,14R,15S,16Z)-15-hydroxy-5-methoxy-14-methyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-(cyclohexylformamido)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1CC(=O)NC2=CC(=O)C=C(CC\C=C/C(O)C(C)C(C\C=C/C=C\C=C/1)OC(=O)[C@@H](C)NC(=O)C1CCCCC1)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H46N2O8/c1-23-30(39)18-13-12-16-26-20-27(38)21-29(33(26)41)37-32(40)22-28(44-3)17-10-5-4-6-11-19-31(23)45-35(43)24(2)36-34(42)25-14-8-7-9-15-25/h4-6,10-11,13,17-18,20-21,23-25,28,30-31,39H,7-9,12,14-16,19,22H2,1-3H3,(H,36,42)(H,37,40)/b5-4-,11-6-,17-10-,18-13-/t23?,24-,28?,30?,31?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TZUOLVRFZJPGRC-FBBOGLDKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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