Showing NP-Card for Isomigratatin (NP0004146)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:38:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004146 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Isomigratatin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Isomigratatin is found in Streptomyces. It was first documented in 2002 (PMID: 12002995). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004146 (Isomigratatin)Mrv1652306242118043D 74 75 0 0 0 0 999 V2000 -5.4328 -0.0450 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -0.4262 -3.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 0.0607 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -0.6567 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -0.3653 0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6281 -1.2886 1.5324 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6821 -2.1718 0.7558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8175 -2.9295 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -2.9999 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 -2.3225 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -3.0597 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -0.9874 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.1005 1.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6125 0.8347 0.8045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8082 2.0354 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.0554 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -1.1611 1.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 0.3718 0.8275 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1472 -0.7193 1.2180 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5786 -0.3013 0.9476 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7963 0.0040 -0.5356 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2542 0.4064 -0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6289 0.6061 -2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 1.6327 -2.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 -0.4499 -2.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -1.4501 -2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3893 -2.6044 -2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 -1.2118 -1.3486 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7821 1.0272 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 1.4371 2.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 1.5531 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 1.2416 -0.8752 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5939 2.2972 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 1.3815 -1.4713 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6125 2.2201 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 1.0584 -3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3391 -0.5535 -4.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3997 -0.3988 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -1.6179 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 -0.6138 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 0.6733 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2557 -1.9273 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -0.6491 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 -2.9639 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -1.6347 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -3.4627 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 -3.6093 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -0.3592 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 1.0504 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 2.8320 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 2.4815 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 1.7567 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 0.4580 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 1.3498 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -1.6506 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -0.9840 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 0.6259 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -1.1216 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 0.8945 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 -0.2970 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 1.4081 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 -0.4792 -3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -1.1556 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 -2.1269 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.7281 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 1.4104 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 2.4953 3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 2.2427 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 0.2392 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 3.0247 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.8205 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 2.8608 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 1.9550 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 2.2352 -0.8894 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 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 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 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 3 1 0 0 0 0 28 21 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 13 48 1 1 0 0 0 14 49 1 6 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 6 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 25 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 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 6 0 0 0 35 74 1 0 0 0 0 M END 3D MOL for NP0004146 (Isomigratatin)RDKit 3D 74 75 0 0 0 0 0 0 0 0999 V2000 -5.4328 -0.0450 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -0.4262 -3.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 0.0607 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -0.6567 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -0.3653 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 -1.2886 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 -2.1718 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -2.9295 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -2.9999 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 -2.3225 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -3.0597 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -0.9874 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.1005 1.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6125 0.8347 0.8045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8082 2.0354 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.0554 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -1.1611 1.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 0.3718 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -0.7193 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 -0.3013 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 0.0040 -0.5356 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2542 0.4064 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6289 0.6061 -2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 1.6327 -2.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 -0.4499 -2.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -1.4501 -2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3893 -2.6044 -2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 -1.2118 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 1.0272 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 1.4371 2.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 1.5531 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 1.2416 -0.8752 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5939 2.2972 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 1.3815 -1.4713 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6125 2.2201 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 1.0584 -3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3391 -0.5535 -4.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3997 -0.3988 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -1.6179 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 -0.6138 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 0.6733 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2557 -1.9273 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -0.6491 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 -2.9639 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -1.6347 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -3.4627 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 -3.6093 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -0.3592 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 1.0504 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 2.8320 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 2.4815 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 1.7567 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 0.4580 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 1.3498 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -1.6506 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -0.9840 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 0.6259 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -1.1216 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 0.8945 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 -0.2970 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 1.4081 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 -0.4792 -3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -1.1556 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 -2.1269 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.7281 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 1.4104 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 2.4953 3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 2.2427 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 0.2392 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 3.0247 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.8205 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 2.8608 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 1.9550 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 2.2352 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 3 1 0 28 21 1 0 1 36 1 0 1 37 1 0 1 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 8 46 1 0 9 47 1 0 13 48 1 1 14 49 1 6 15 50 1 0 15 51 1 0 15 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 6 22 60 1 0 22 61 1 0 25 62 1 0 28 63 1 0 28 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 32 69 1 1 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 6 35 74 1 0 M END 3D SDF for NP0004146 (Isomigratatin)Mrv1652306242118043D 74 75 0 0 0 0 999 V2000 -5.4328 -0.0450 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -0.4262 -3.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 0.0607 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -0.6567 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -0.3653 0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6281 -1.2886 1.5324 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6821 -2.1718 0.7558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8175 -2.9295 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -2.9999 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 -2.3225 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -3.0597 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -0.9874 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.1005 1.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6125 0.8347 0.8045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8082 2.0354 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.0554 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -1.1611 1.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 0.3718 0.8275 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1472 -0.7193 1.2180 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5786 -0.3013 0.9476 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7963 0.0040 -0.5356 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2542 0.4064 -0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6289 0.6061 -2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 1.6327 -2.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 -0.4499 -2.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -1.4501 -2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3893 -2.6044 -2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 -1.2118 -1.3486 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7821 1.0272 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 1.4371 2.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 1.5531 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 1.2416 -0.8752 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5939 2.2972 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 1.3815 -1.4713 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6125 2.2201 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 1.0584 -3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3391 -0.5535 -4.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3997 -0.3988 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -1.6179 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 -0.6138 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 0.6733 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2557 -1.9273 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -0.6491 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 -2.9639 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -1.6347 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -3.4627 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 -3.6093 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -0.3592 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 1.0504 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 2.8320 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 2.4815 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 1.7567 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 0.4580 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 1.3498 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -1.6506 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -0.9840 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 0.6259 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -1.1216 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 0.8945 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 -0.2970 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 1.4081 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 -0.4792 -3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -1.1556 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 -2.1269 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.7281 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 1.4104 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 2.4953 3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 2.2427 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 0.2392 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 3.0247 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.8205 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 2.8608 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 1.9550 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 2.2352 -0.8894 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 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 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 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 3 1 0 0 0 0 28 21 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 13 48 1 1 0 0 0 14 49 1 6 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 6 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 25 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 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 6 0 0 0 35 74 1 0 0 0 0 M END > <DATABASE_ID> NP0004146 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])\C(OC([H])([H])[H])=C([H])/C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C(=O)O[C@]([H])(\C(=C([H])/[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C(=O)N([H])C(=O)C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h8,12-14,17,19-20,26-27,33H,5-7,9-11,15-16H2,1-4H3,(H,28,30,31)/b13-8-,18-14-,22-12+/t17-,19-,26-,27+/m0/s1 > <INCHI_KEY> VAIINXRCSKBTKZ-JNIKIBCKSA-N > <FORMULA> C27H39NO7 > <MOLECULAR_WEIGHT> 489.609 > <EXACT_MASS> 489.2726526 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 53.236121925666204 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-[(5R)-5-[(2S,3Z,5S,6S,7E,12Z)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,7,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione > <ALOGPS_LOGP> 3.38 > <JCHEM_LOGP> 3.2556948420000005 > <ALOGPS_LOGS> -4.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.64636060708078 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.794132013497457 > <JCHEM_PKA_STRONGEST_BASIC> -3.3936083759365783 > <JCHEM_POLAR_SURFACE_AREA> 119.00000000000001 > <JCHEM_REFRACTIVITY> 134.6377 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.10e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-[(5R)-5-[(2S,3Z,5S,6S,7E,12Z)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,7,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004146 (Isomigratatin)RDKit 3D 74 75 0 0 0 0 0 0 0 0999 V2000 -5.4328 -0.0450 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -0.4262 -3.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 0.0607 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -0.6567 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -0.3653 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 -1.2886 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 -2.1718 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -2.9295 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -2.9999 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 -2.3225 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -3.0597 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -0.9874 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.1005 1.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6125 0.8347 0.8045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8082 2.0354 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.0554 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -1.1611 1.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 0.3718 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -0.7193 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 -0.3013 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 0.0040 -0.5356 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2542 0.4064 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6289 0.6061 -2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 1.6327 -2.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 -0.4499 -2.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -1.4501 -2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3893 -2.6044 -2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 -1.2118 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 1.0272 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 1.4371 2.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 1.5531 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 1.2416 -0.8752 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5939 2.2972 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 1.3815 -1.4713 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6125 2.2201 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 1.0584 -3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3391 -0.5535 -4.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3997 -0.3988 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -1.6179 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 -0.6138 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 0.6733 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2557 -1.9273 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -0.6491 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 -2.9639 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -1.6347 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -3.4627 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 -3.6093 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -0.3592 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 1.0504 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 2.8320 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 2.4815 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 1.7567 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 0.4580 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 1.3498 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -1.6506 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -0.9840 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 0.6259 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -1.1216 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 0.8945 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 -0.2970 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 1.4081 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 -0.4792 -3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -1.1556 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 -2.1269 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.7281 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 1.4104 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 2.4953 3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 2.2427 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 0.2392 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 3.0247 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.8205 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 2.8608 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 1.9550 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 2.2352 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 3 1 0 28 21 1 0 1 36 1 0 1 37 1 0 1 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 8 46 1 0 9 47 1 0 13 48 1 1 14 49 1 6 15 50 1 0 15 51 1 0 15 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 6 22 60 1 0 22 61 1 0 25 62 1 0 28 63 1 0 28 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 32 69 1 1 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 6 35 74 1 0 M END PDB for NP0004146 (Isomigratatin)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -5.433 -0.045 -3.892 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.363 -0.426 -3.018 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.496 0.061 -1.688 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.141 -0.657 -0.809 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.407 -0.365 0.614 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.628 -1.289 1.532 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.682 -2.172 0.756 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.817 -2.930 1.690 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.502 -3.000 1.592 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.769 -2.322 0.535 0.00 0.00 C+0 HETATM 11 O UNK 0 0.006 -3.060 -0.201 0.00 0.00 O+0 HETATM 12 O UNK 0 -0.906 -0.987 0.350 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.689 0.101 1.157 0.00 0.00 C+0 HETATM 14 C UNK 0 0.613 0.835 0.805 0.00 0.00 C+0 HETATM 15 C UNK 0 0.808 2.035 1.698 0.00 0.00 C+0 HETATM 16 C UNK 0 1.800 -0.055 1.099 0.00 0.00 C+0 HETATM 17 O UNK 0 1.618 -1.161 1.578 0.00 0.00 O+0 HETATM 18 C UNK 0 3.179 0.372 0.828 0.00 0.00 C+0 HETATM 19 C UNK 0 4.147 -0.719 1.218 0.00 0.00 C+0 HETATM 20 C UNK 0 5.579 -0.301 0.948 0.00 0.00 C+0 HETATM 21 C UNK 0 5.796 0.004 -0.536 0.00 0.00 C+0 HETATM 22 C UNK 0 7.254 0.406 -0.663 0.00 0.00 C+0 HETATM 23 C UNK 0 7.629 0.606 -2.100 0.00 0.00 C+0 HETATM 24 O UNK 0 8.226 1.633 -2.496 0.00 0.00 O+0 HETATM 25 N UNK 0 7.260 -0.450 -2.986 0.00 0.00 N+0 HETATM 26 C UNK 0 6.389 -1.450 -2.473 0.00 0.00 C+0 HETATM 27 O UNK 0 6.389 -2.604 -2.984 0.00 0.00 O+0 HETATM 28 C UNK 0 5.460 -1.212 -1.349 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.782 1.027 1.436 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.023 1.437 2.880 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.583 1.553 0.554 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.446 1.242 -0.875 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.594 2.297 -1.595 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.853 1.381 -1.471 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.612 2.220 -0.639 0.00 0.00 O+0 HETATM 36 H UNK 0 -5.510 1.058 -3.975 0.00 0.00 H+0 HETATM 37 H UNK 0 -5.339 -0.554 -4.872 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.400 -0.399 -3.456 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.551 -1.618 -1.167 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.496 -0.614 0.827 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.305 0.673 0.916 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.256 -1.927 2.150 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.016 -0.649 2.195 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.330 -2.964 0.265 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.090 -1.635 -0.000 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.324 -3.463 2.518 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.959 -3.609 2.345 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.415 -0.359 2.166 0.00 0.00 H+0 HETATM 49 H UNK 0 0.632 1.050 -0.251 0.00 0.00 H+0 HETATM 50 H UNK 0 0.063 2.832 1.506 0.00 0.00 H+0 HETATM 51 H UNK 0 1.790 2.482 1.438 0.00 0.00 H+0 HETATM 52 H UNK 0 0.782 1.757 2.751 0.00 0.00 H+0 HETATM 53 H UNK 0 3.266 0.458 -0.296 0.00 0.00 H+0 HETATM 54 H UNK 0 3.459 1.350 1.218 0.00 0.00 H+0 HETATM 55 H UNK 0 3.975 -1.651 0.644 0.00 0.00 H+0 HETATM 56 H UNK 0 4.097 -0.984 2.289 0.00 0.00 H+0 HETATM 57 H UNK 0 5.761 0.626 1.545 0.00 0.00 H+0 HETATM 58 H UNK 0 6.223 -1.122 1.291 0.00 0.00 H+0 HETATM 59 H UNK 0 5.195 0.895 -0.794 0.00 0.00 H+0 HETATM 60 H UNK 0 7.928 -0.297 -0.146 0.00 0.00 H+0 HETATM 61 H UNK 0 7.337 1.408 -0.181 0.00 0.00 H+0 HETATM 62 H UNK 0 7.618 -0.479 -3.961 0.00 0.00 H+0 HETATM 63 H UNK 0 4.416 -1.156 -1.707 0.00 0.00 H+0 HETATM 64 H UNK 0 5.524 -2.127 -0.694 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.582 0.728 3.581 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.124 1.410 3.009 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.737 2.495 3.046 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.372 2.243 0.917 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.147 0.239 -1.147 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.272 3.025 -0.828 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.750 1.821 -2.129 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.185 2.861 -2.344 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.782 1.955 -2.428 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.553 2.235 -0.889 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 CONECT 3 2 4 34 CONECT 4 3 5 39 CONECT 5 4 6 40 41 CONECT 6 5 7 42 43 CONECT 7 6 8 44 45 CONECT 8 7 9 46 CONECT 9 8 10 47 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 29 48 CONECT 14 13 15 16 49 CONECT 15 14 50 51 52 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 53 54 CONECT 19 18 20 55 56 CONECT 20 19 21 57 58 CONECT 21 20 22 28 59 CONECT 22 21 23 60 61 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 62 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 21 63 64 CONECT 29 13 30 31 CONECT 30 29 65 66 67 CONECT 31 29 32 68 CONECT 32 31 33 34 69 CONECT 33 32 70 71 72 CONECT 34 32 35 3 73 CONECT 35 34 74 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 4 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 13 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 15 CONECT 53 18 CONECT 54 18 CONECT 55 19 CONECT 56 19 CONECT 57 20 CONECT 58 20 CONECT 59 21 CONECT 60 22 CONECT 61 22 CONECT 62 25 CONECT 63 28 CONECT 64 28 CONECT 65 30 CONECT 66 30 CONECT 67 30 CONECT 68 31 CONECT 69 32 CONECT 70 33 CONECT 71 33 CONECT 72 33 CONECT 73 34 CONECT 74 35 MASTER 0 0 0 0 0 0 0 0 74 0 150 0 END SMILES for NP0004146 (Isomigratatin)[H]O[C@]1([H])\C(OC([H])([H])[H])=C([H])/C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C(=O)O[C@]([H])(\C(=C([H])/[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C(=O)N([H])C(=O)C1([H])[H])C([H])([H])[H] INCHI for NP0004146 (Isomigratatin)InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h8,12-14,17,19-20,26-27,33H,5-7,9-11,15-16H2,1-4H3,(H,28,30,31)/b13-8-,18-14-,22-12+/t17-,19-,26-,27+/m0/s1 3D Structure for NP0004146 (Isomigratatin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H39NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 489.6090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 489.27265 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4-[(5R)-5-[(2S,3Z,5S,6S,7E,12Z)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,7,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4-[(5R)-5-[(2S,3Z,5S,6S,7E,12Z)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,7,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO\C1=C\CCC\C=C/C(=O)O[C@@H](C(C)C(=O)CCCC2CC(=O)NC(=O)C2)\C(C)=C/[C@H](C)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h8,12-14,17,19-20,26-27,33H,5-7,9-11,15-16H2,1-4H3,(H,28,30,31)/b13-8-,18-14-,22-12+/t17-,19?,26-,27+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VAIINXRCSKBTKZ-JNIKIBCKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|