Showing NP-Card for Desotamide G (NP0013874)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:10:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013874 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Desotamide G | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Desotamide G is found in Streptomyces and Streptomyces scopuliridis. It was first documented in 2015 (PMID: 25747118). Based on a literature review very few articles have been published on Desotamide G. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013874 (Desotamide G)Mrv1652307042106593D 101103 0 0 0 0 999 V2000 -6.9026 0.3216 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 0.8594 0.6718 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5676 -0.2149 0.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0826 -0.5914 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.4582 -0.0608 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1602 -0.2966 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.5708 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -2.1440 -1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -2.3760 0.9015 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7975 -3.8495 0.6608 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9645 -4.4083 -0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2982 -3.9991 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 -4.3910 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -2.0610 1.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -2.3359 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -3.0274 2.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -1.9400 0.6264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2603 -3.1875 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2274 -2.9921 -1.0994 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4705 -2.2396 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -4.3734 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.1724 1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 0.2584 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 0.8470 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 1.0657 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0792 2.1464 -0.3574 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3761 1.7111 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 1.3652 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 0.9500 -2.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 0.9975 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 0.7041 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 0.8966 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 1.3761 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 1.6668 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 1.4745 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 1.5600 0.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 2.8428 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 2.9771 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 4.1154 0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3771 5.0760 0.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 4.6458 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 5.2187 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 3.5310 0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5350 4.2856 -0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8203 5.1924 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 4.7551 -2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 6.5386 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 2.6019 1.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 1.1937 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 0.5269 2.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4929 0.5346 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3870 0.8490 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 -0.7612 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 1.1501 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4967 1.7540 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -1.0577 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -1.6141 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -0.5961 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 0.1595 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 1.3160 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 0.2470 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -2.1511 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -4.3190 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.1654 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -5.5441 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 -2.9728 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -4.6664 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -4.2801 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -5.1388 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -3.4075 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 -4.7947 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -1.5554 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -1.3575 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -3.8604 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.8009 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -2.5008 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 -2.7765 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -1.1668 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -2.3964 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -4.9006 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -4.2921 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -5.0061 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -1.6272 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 0.4086 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 2.8022 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 2.8233 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 1.4251 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 0.6381 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4853 0.3263 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2209 0.6615 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 1.5300 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 2.0542 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 0.8047 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 4.5234 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 4.0020 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 6.0586 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 3.0187 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1475 3.6150 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 4.8011 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 7.2042 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 3.0138 2.2268 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 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 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 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 19 21 1 0 0 0 0 17 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 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 25 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 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 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 5 1 0 0 0 0 35 27 1 0 0 0 0 35 30 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 1 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 6 0 0 0 6 61 1 0 0 0 0 9 62 1 1 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 11 65 1 6 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 13 71 1 0 0 0 0 14 72 1 0 0 0 0 17 73 1 6 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 6 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 21 81 1 0 0 0 0 21 82 1 0 0 0 0 22 83 1 0 0 0 0 25 84 1 6 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 28 87 1 0 0 0 0 29 88 1 0 0 0 0 31 89 1 0 0 0 0 32 90 1 0 0 0 0 33 91 1 0 0 0 0 34 92 1 0 0 0 0 36 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 43 97 1 6 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 47100 1 0 0 0 0 48101 1 0 0 0 0 M END 3D MOL for NP0013874 (Desotamide G)RDKit 3D 101103 0 0 0 0 0 0 0 0999 V2000 -6.9026 0.3216 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 0.8594 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 -0.2149 0.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0826 -0.5914 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.4582 -0.0608 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1602 -0.2966 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.5708 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -2.1440 -1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -2.3760 0.9015 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7975 -3.8495 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 -4.4083 -0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2982 -3.9991 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 -4.3910 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -2.0610 1.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -2.3359 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -3.0274 2.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -1.9400 0.6264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2603 -3.1875 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -2.9921 -1.0994 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4705 -2.2396 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -4.3734 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.1724 1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 0.2584 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 0.8470 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 1.0657 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0792 2.1464 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 1.7111 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 1.3652 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 0.9500 -2.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 0.9975 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 0.7041 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 0.8966 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 1.3761 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 1.6668 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 1.4745 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 1.5600 0.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 2.8428 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 2.9771 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 4.1154 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 5.0760 0.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 4.6458 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 5.2187 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 3.5310 0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5350 4.2856 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 5.1924 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 4.7551 -2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 6.5386 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 2.6019 1.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 1.1937 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 0.5269 2.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4929 0.5346 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3870 0.8490 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 -0.7612 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 1.1501 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4967 1.7540 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -1.0577 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -1.6141 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -0.5961 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 0.1595 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 1.3160 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 0.2470 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -2.1511 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -4.3190 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.1654 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -5.5441 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 -2.9728 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -4.6664 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -4.2801 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -5.1388 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -3.4075 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 -4.7947 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -1.5554 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -1.3575 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -3.8604 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.8009 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -2.5008 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 -2.7765 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -1.1668 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -2.3964 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -4.9006 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -4.2921 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -5.0061 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -1.6272 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 0.4086 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 2.8022 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 2.8233 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 1.4251 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 0.6381 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4853 0.3263 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2209 0.6615 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 1.5300 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 2.0542 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 0.8047 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 4.5234 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 4.0020 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 6.0586 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 3.0187 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1475 3.6150 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 4.8011 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 7.2042 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 3.0138 2.2268 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 25 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 43 48 1 0 48 49 1 0 49 50 2 0 49 5 1 0 35 27 1 0 35 30 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 1 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 6 6 61 1 0 9 62 1 1 10 63 1 0 10 64 1 0 11 65 1 6 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 17 73 1 6 18 74 1 0 18 75 1 0 19 76 1 6 20 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 25 84 1 6 26 85 1 0 26 86 1 0 28 87 1 0 29 88 1 0 31 89 1 0 32 90 1 0 33 91 1 0 34 92 1 0 36 93 1 0 39 94 1 0 39 95 1 0 40 96 1 0 43 97 1 6 44 98 1 0 44 99 1 0 47100 1 0 48101 1 0 M END 3D SDF for NP0013874 (Desotamide G)Mrv1652307042106593D 101103 0 0 0 0 999 V2000 -6.9026 0.3216 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 0.8594 0.6718 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5676 -0.2149 0.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0826 -0.5914 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.4582 -0.0608 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1602 -0.2966 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.5708 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -2.1440 -1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -2.3760 0.9015 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7975 -3.8495 0.6608 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9645 -4.4083 -0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2982 -3.9991 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 -4.3910 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -2.0610 1.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -2.3359 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -3.0274 2.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -1.9400 0.6264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2603 -3.1875 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2274 -2.9921 -1.0994 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4705 -2.2396 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -4.3734 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.1724 1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 0.2584 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 0.8470 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 1.0657 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0792 2.1464 -0.3574 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3761 1.7111 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 1.3652 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 0.9500 -2.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 0.9975 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 0.7041 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 0.8966 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 1.3761 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 1.6668 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 1.4745 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 1.5600 0.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 2.8428 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 2.9771 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 4.1154 0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3771 5.0760 0.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 4.6458 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 5.2187 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 3.5310 0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5350 4.2856 -0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8203 5.1924 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 4.7551 -2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 6.5386 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 2.6019 1.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 1.1937 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 0.5269 2.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4929 0.5346 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3870 0.8490 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 -0.7612 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 1.1501 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4967 1.7540 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -1.0577 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -1.6141 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -0.5961 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 0.1595 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 1.3160 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 0.2470 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -2.1511 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -4.3190 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.1654 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -5.5441 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 -2.9728 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -4.6664 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -4.2801 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -5.1388 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -3.4075 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 -4.7947 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -1.5554 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -1.3575 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -3.8604 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.8009 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -2.5008 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 -2.7765 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -1.1668 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -2.3964 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -4.9006 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -4.2921 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -5.0061 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -1.6272 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 0.4086 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 2.8022 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 2.8233 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 1.4251 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 0.6381 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4853 0.3263 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2209 0.6615 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 1.5300 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 2.0542 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 0.8047 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 4.5234 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 4.0020 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 6.0586 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 3.0187 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1475 3.6150 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 4.8011 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 7.2042 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 3.0138 2.2268 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 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 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 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 19 21 1 0 0 0 0 17 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 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 25 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 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 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 5 1 0 0 0 0 35 27 1 0 0 0 0 35 30 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 1 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 6 0 0 0 6 61 1 0 0 0 0 9 62 1 1 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 11 65 1 6 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 13 71 1 0 0 0 0 14 72 1 0 0 0 0 17 73 1 6 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 6 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 21 81 1 0 0 0 0 21 82 1 0 0 0 0 22 83 1 0 0 0 0 25 84 1 6 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 28 87 1 0 0 0 0 29 88 1 0 0 0 0 31 89 1 0 0 0 0 32 90 1 0 0 0 0 33 91 1 0 0 0 0 34 92 1 0 0 0 0 36 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 43 97 1 6 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 47100 1 0 0 0 0 48101 1 0 0 0 0 M END > <DATABASE_ID> NP0013874 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H51N7O8/c1-7-20(6)30-35(50)41-27(15-29(44)45)31(46)37-17-28(43)38-26(14-21-16-36-23-11-9-8-10-22(21)23)33(48)39-24(12-18(2)3)32(47)40-25(13-19(4)5)34(49)42-30/h8-11,16,18-20,24-27,30,36H,7,12-15,17H2,1-6H3,(H,37,46)(H,38,43)(H,39,48)(H,40,47)(H,41,50)(H,42,49)(H,44,45)/t20-,24+,25-,26+,27+,30+/m1/s1 > <INCHI_KEY> VMRPRIQRJBAXNW-DTWKRICWSA-N > <FORMULA> C35H51N7O8 > <MOLECULAR_WEIGHT> 697.834 > <EXACT_MASS> 697.37991163 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 73.49067919445329 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2S,8S,11S,14R,17S)-17-[(2R)-butan-2-yl]-8-[(1H-indol-3-yl)methyl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetic acid > <ALOGPS_LOGP> 1.62 > <JCHEM_LOGP> 1.1656824233333325 > <ALOGPS_LOGS> -4.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 10.46155751443637 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.056921806299832 > <JCHEM_POLAR_SURFACE_AREA> 227.68999999999997 > <JCHEM_REFRACTIVITY> 181.97520000000014 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.01e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,8S,11S,14R,17S)-17-[(2R)-butan-2-yl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013874 (Desotamide G)RDKit 3D 101103 0 0 0 0 0 0 0 0999 V2000 -6.9026 0.3216 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 0.8594 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 -0.2149 0.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0826 -0.5914 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.4582 -0.0608 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1602 -0.2966 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.5708 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -2.1440 -1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -2.3760 0.9015 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7975 -3.8495 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 -4.4083 -0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2982 -3.9991 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 -4.3910 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -2.0610 1.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -2.3359 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -3.0274 2.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -1.9400 0.6264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2603 -3.1875 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -2.9921 -1.0994 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4705 -2.2396 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -4.3734 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.1724 1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 0.2584 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 0.8470 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 1.0657 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0792 2.1464 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 1.7111 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 1.3652 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 0.9500 -2.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 0.9975 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 0.7041 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 0.8966 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 1.3761 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 1.6668 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 1.4745 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 1.5600 0.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 2.8428 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 2.9771 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 4.1154 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 5.0760 0.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 4.6458 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 5.2187 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 3.5310 0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5350 4.2856 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 5.1924 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 4.7551 -2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 6.5386 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 2.6019 1.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 1.1937 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 0.5269 2.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4929 0.5346 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3870 0.8490 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 -0.7612 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 1.1501 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4967 1.7540 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -1.0577 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -1.6141 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -0.5961 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 0.1595 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 1.3160 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 0.2470 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -2.1511 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -4.3190 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.1654 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -5.5441 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 -2.9728 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -4.6664 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -4.2801 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -5.1388 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -3.4075 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 -4.7947 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -1.5554 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -1.3575 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -3.8604 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.8009 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -2.5008 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 -2.7765 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -1.1668 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -2.3964 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -4.9006 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -4.2921 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -5.0061 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -1.6272 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 0.4086 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 2.8022 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 2.8233 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 1.4251 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 0.6381 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4853 0.3263 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2209 0.6615 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 1.5300 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 2.0542 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 0.8047 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 4.5234 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 4.0020 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 6.0586 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 3.0187 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1475 3.6150 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 4.8011 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 7.2042 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 3.0138 2.2268 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 25 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 43 48 1 0 48 49 1 0 49 50 2 0 49 5 1 0 35 27 1 0 35 30 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 1 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 6 6 61 1 0 9 62 1 1 10 63 1 0 10 64 1 0 11 65 1 6 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 17 73 1 6 18 74 1 0 18 75 1 0 19 76 1 6 20 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 25 84 1 6 26 85 1 0 26 86 1 0 28 87 1 0 29 88 1 0 31 89 1 0 32 90 1 0 33 91 1 0 34 92 1 0 36 93 1 0 39 94 1 0 39 95 1 0 40 96 1 0 43 97 1 6 44 98 1 0 44 99 1 0 47100 1 0 48101 1 0 M END PDB for NP0013874 (Desotamide G)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 -6.903 0.322 0.792 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.505 0.859 0.672 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.568 -0.215 0.071 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.083 -0.591 -1.305 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.238 0.458 -0.061 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.160 -0.297 -0.580 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.664 -1.571 -0.336 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.083 -2.144 -1.342 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.694 -2.376 0.902 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.798 -3.849 0.661 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.965 -4.408 -0.019 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.298 -3.999 -1.400 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.210 -4.391 0.894 0.00 0.00 C+0 HETATM 14 N UNK 0 -0.607 -2.061 1.825 0.00 0.00 N+0 HETATM 15 C UNK 0 0.756 -2.336 1.703 0.00 0.00 C+0 HETATM 16 O UNK 0 1.310 -3.027 2.638 0.00 0.00 O+0 HETATM 17 C UNK 0 1.698 -1.940 0.626 0.00 0.00 C+0 HETATM 18 C UNK 0 2.260 -3.188 0.010 0.00 0.00 C+0 HETATM 19 C UNK 0 3.227 -2.992 -1.099 0.00 0.00 C+0 HETATM 20 C UNK 0 4.471 -2.240 -0.785 0.00 0.00 C+0 HETATM 21 C UNK 0 3.654 -4.373 -1.604 0.00 0.00 C+0 HETATM 22 N UNK 0 2.817 -1.172 1.216 0.00 0.00 N+0 HETATM 23 C UNK 0 2.733 0.258 1.282 0.00 0.00 C+0 HETATM 24 O UNK 0 3.124 0.847 2.316 0.00 0.00 O+0 HETATM 25 C UNK 0 2.193 1.066 0.168 0.00 0.00 C+0 HETATM 26 C UNK 0 3.079 2.146 -0.357 0.00 0.00 C+0 HETATM 27 C UNK 0 4.376 1.711 -0.893 0.00 0.00 C+0 HETATM 28 C UNK 0 4.546 1.365 -2.235 0.00 0.00 C+0 HETATM 29 N UNK 0 5.806 0.950 -2.426 0.00 0.00 N+0 HETATM 30 C UNK 0 6.498 0.998 -1.283 0.00 0.00 C+0 HETATM 31 C UNK 0 7.796 0.704 -0.935 0.00 0.00 C+0 HETATM 32 C UNK 0 8.188 0.897 0.379 0.00 0.00 C+0 HETATM 33 C UNK 0 7.294 1.376 1.329 0.00 0.00 C+0 HETATM 34 C UNK 0 5.999 1.667 0.978 0.00 0.00 C+0 HETATM 35 C UNK 0 5.606 1.474 -0.324 0.00 0.00 C+0 HETATM 36 N UNK 0 0.862 1.560 0.552 0.00 0.00 N+0 HETATM 37 C UNK 0 0.524 2.843 0.962 0.00 0.00 C+0 HETATM 38 O UNK 0 0.042 2.977 2.155 0.00 0.00 O+0 HETATM 39 C UNK 0 0.634 4.115 0.213 0.00 0.00 C+0 HETATM 40 N UNK 0 -0.377 5.076 0.715 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.672 4.646 1.073 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.266 5.219 2.015 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.420 3.531 0.403 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.535 4.286 -0.355 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.820 5.192 -1.303 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.929 4.755 -2.037 0.00 0.00 O+0 HETATM 47 O UNK 0 -3.206 6.539 -1.312 0.00 0.00 O+0 HETATM 48 N UNK 0 -2.981 2.602 1.356 0.00 0.00 N+0 HETATM 49 C UNK 0 -2.934 1.194 1.202 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.601 0.527 2.249 0.00 0.00 O+0 HETATM 51 H UNK 0 -7.493 0.535 -0.099 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.387 0.849 1.651 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.821 -0.761 1.027 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.154 1.150 1.669 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.497 1.754 0.011 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.643 -1.058 0.731 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.515 -1.614 -1.311 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.220 -0.596 -1.996 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.805 0.160 -1.656 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.487 1.316 -0.795 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.589 0.247 -1.339 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.672 -2.151 1.468 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.762 -4.319 1.694 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.853 -4.165 0.127 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.760 -5.544 -0.089 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.580 -2.973 -1.582 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.165 -4.666 -1.735 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.489 -4.280 -2.135 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.931 -5.139 0.450 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.664 -3.408 0.931 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.882 -4.795 1.881 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.924 -1.555 2.721 0.00 0.00 H+0 HETATM 73 H UNK 0 1.221 -1.357 -0.170 0.00 0.00 H+0 HETATM 74 H UNK 0 1.453 -3.860 -0.343 0.00 0.00 H+0 HETATM 75 H UNK 0 2.795 -3.801 0.798 0.00 0.00 H+0 HETATM 76 H UNK 0 2.742 -2.501 -1.984 0.00 0.00 H+0 HETATM 77 H UNK 0 5.027 -2.777 0.039 0.00 0.00 H+0 HETATM 78 H UNK 0 4.365 -1.167 -0.629 0.00 0.00 H+0 HETATM 79 H UNK 0 5.156 -2.396 -1.678 0.00 0.00 H+0 HETATM 80 H UNK 0 2.808 -4.901 -2.086 0.00 0.00 H+0 HETATM 81 H UNK 0 4.463 -4.292 -2.372 0.00 0.00 H+0 HETATM 82 H UNK 0 4.008 -5.006 -0.771 0.00 0.00 H+0 HETATM 83 H UNK 0 3.659 -1.627 1.593 0.00 0.00 H+0 HETATM 84 H UNK 0 1.976 0.409 -0.730 0.00 0.00 H+0 HETATM 85 H UNK 0 3.327 2.802 0.535 0.00 0.00 H+0 HETATM 86 H UNK 0 2.546 2.823 -1.064 0.00 0.00 H+0 HETATM 87 H UNK 0 3.775 1.425 -2.998 0.00 0.00 H+0 HETATM 88 H UNK 0 6.165 0.638 -3.349 0.00 0.00 H+0 HETATM 89 H UNK 0 8.485 0.326 -1.702 0.00 0.00 H+0 HETATM 90 H UNK 0 9.221 0.662 0.656 0.00 0.00 H+0 HETATM 91 H UNK 0 7.608 1.530 2.365 0.00 0.00 H+0 HETATM 92 H UNK 0 5.349 2.054 1.736 0.00 0.00 H+0 HETATM 93 H UNK 0 0.105 0.805 0.514 0.00 0.00 H+0 HETATM 94 H UNK 0 1.661 4.523 0.341 0.00 0.00 H+0 HETATM 95 H UNK 0 0.485 4.002 -0.887 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.052 6.059 0.780 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.767 3.019 -0.318 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.147 3.615 -0.952 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.130 4.801 0.393 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.535 7.204 -0.934 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.455 3.014 2.227 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 1 3 54 55 CONECT 3 2 4 5 56 CONECT 4 3 57 58 59 CONECT 5 3 6 49 60 CONECT 6 5 7 61 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 62 CONECT 10 9 11 63 64 CONECT 11 10 12 13 65 CONECT 12 11 66 67 68 CONECT 13 11 69 70 71 CONECT 14 9 15 72 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 73 CONECT 18 17 19 74 75 CONECT 19 18 20 21 76 CONECT 20 19 77 78 79 CONECT 21 19 80 81 82 CONECT 22 17 23 83 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 36 84 CONECT 26 25 27 85 86 CONECT 27 26 28 35 CONECT 28 27 29 87 CONECT 29 28 30 88 CONECT 30 29 31 35 CONECT 31 30 32 89 CONECT 32 31 33 90 CONECT 33 32 34 91 CONECT 34 33 35 92 CONECT 35 34 27 30 CONECT 36 25 37 93 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 94 95 CONECT 40 39 41 96 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 48 97 CONECT 44 43 45 98 99 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 100 CONECT 48 43 49 101 CONECT 49 48 50 5 CONECT 50 49 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 3 CONECT 57 4 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 6 CONECT 62 9 CONECT 63 10 CONECT 64 10 CONECT 65 11 CONECT 66 12 CONECT 67 12 CONECT 68 12 CONECT 69 13 CONECT 70 13 CONECT 71 13 CONECT 72 14 CONECT 73 17 CONECT 74 18 CONECT 75 18 CONECT 76 19 CONECT 77 20 CONECT 78 20 CONECT 79 20 CONECT 80 21 CONECT 81 21 CONECT 82 21 CONECT 83 22 CONECT 84 25 CONECT 85 26 CONECT 86 26 CONECT 87 28 CONECT 88 29 CONECT 89 31 CONECT 90 32 CONECT 91 33 CONECT 92 34 CONECT 93 36 CONECT 94 39 CONECT 95 39 CONECT 96 40 CONECT 97 43 CONECT 98 44 CONECT 99 44 CONECT 100 47 CONECT 101 48 MASTER 0 0 0 0 0 0 0 0 101 0 206 0 END SMILES for NP0013874 (Desotamide G)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0013874 (Desotamide G)InChI=1S/C35H51N7O8/c1-7-20(6)30-35(50)41-27(15-29(44)45)31(46)37-17-28(43)38-26(14-21-16-36-23-11-9-8-10-22(21)23)33(48)39-24(12-18(2)3)32(47)40-25(13-19(4)5)34(49)42-30/h8-11,16,18-20,24-27,30,36H,7,12-15,17H2,1-6H3,(H,37,46)(H,38,43)(H,39,48)(H,40,47)(H,41,50)(H,42,49)(H,44,45)/t20-,24+,25-,26+,27+,30+/m1/s1 3D Structure for NP0013874 (Desotamide G) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H51N7O8 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 697.8340 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 697.37991 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2S,8S,11S,14R,17S)-17-[(2R)-butan-2-yl]-8-[(1H-indol-3-yl)methyl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,8S,11S,14R,17S)-17-[(2R)-butan-2-yl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CNC(=O)[C@H](CC(O)=O)NC1=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H51N7O8/c1-7-20(6)30-35(50)41-27(15-29(44)45)31(46)37-17-28(43)38-26(14-21-16-36-23-11-9-8-10-22(21)23)33(48)39-24(12-18(2)3)32(47)40-25(13-19(4)5)34(49)42-30/h8-11,16,18-20,24-27,30,36H,7,12-15,17H2,1-6H3,(H,37,46)(H,38,43)(H,39,48)(H,40,47)(H,41,50)(H,42,49)(H,44,45)/t20-,24+,25-,26+,27+,30+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VMRPRIQRJBAXNW-DTWKRICWSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA010154 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 35516930 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585901 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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