Showing NP-Card for 8-deoxyheronamide C (NP0012656)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:59:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:12:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012656 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 8-deoxyheronamide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 8-deoxyheronamide C is found in Streptomyces sp. It was first documented in 2014 (PMID: 24670227). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012656 (8-deoxyheronamide C)Mrv1652306242117103D 71 71 0 0 0 0 999 V2000 8.8899 -2.4951 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1725 -1.1558 -1.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5227 -0.7245 -0.0143 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7857 0.6062 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 0.7308 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 0.8748 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 -0.1826 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -0.1096 0.9945 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2496 1.1214 0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0651 1.6183 -0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3806 0.6238 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 0.5569 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 1.3816 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 1.6473 -1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 2.6406 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 1.1193 -3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -0.1313 -3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -1.3078 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -1.7747 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 -1.1744 -1.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6746 -1.8643 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 -1.4829 0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8973 -0.2991 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 0.0074 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 1.3151 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 -0.8160 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.4453 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -1.4638 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -0.3946 3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 0.8566 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.8277 3.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.3894 1.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1283 -3.3067 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 -2.6414 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 -2.4584 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4102 -1.3997 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 -0.4632 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -1.4543 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2466 -0.5887 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 1.4009 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 2.1062 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 1.8273 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -1.1276 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -0.5131 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 -0.8967 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 1.9345 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.8920 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 2.5672 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -0.1532 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.4013 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 1.8635 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 2.0886 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 3.2953 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 3.2780 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 1.8894 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -0.2788 -4.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 -2.0177 -3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -2.7446 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7228 -0.1213 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 -2.8187 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -1.7265 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -2.3292 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 0.4441 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 1.9917 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 1.1898 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 1.9100 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -0.9264 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.0906 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -2.3405 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -0.6047 4.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 2.2295 1.2760 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 3 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 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 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 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 9 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 1 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 1 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 32 71 1 0 0 0 0 M END 3D MOL for NP0012656 (8-deoxyheronamide C)RDKit 3D 71 71 0 0 0 0 0 0 0 0999 V2000 8.8899 -2.4951 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1725 -1.1558 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5227 -0.7245 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 0.6062 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 0.7308 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 0.8748 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 -0.1826 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -0.1096 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 1.1214 0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0651 1.6183 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 0.6238 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 0.5569 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 1.3816 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 1.6473 -1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 2.6406 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 1.1193 -3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -0.1313 -3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -1.3078 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -1.7747 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 -1.1744 -1.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6746 -1.8643 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 -1.4829 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -0.2991 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 0.0074 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 1.3151 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 -0.8160 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.4453 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -1.4638 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -0.3946 3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 0.8566 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.8277 3.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.3894 1.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1283 -3.3067 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 -2.6414 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 -2.4584 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4102 -1.3997 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 -0.4632 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -1.4543 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2466 -0.5887 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 1.4009 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 2.1062 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 1.8273 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -1.1276 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -0.5131 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 -0.8967 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 1.9345 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.8920 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 2.5672 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -0.1532 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.4013 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 1.8635 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 2.0886 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 3.2953 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 3.2780 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 1.8894 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -0.2788 -4.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 -2.0177 -3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -2.7446 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7228 -0.1213 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 -2.8187 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -1.7265 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -2.3292 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 0.4441 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 1.9917 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 1.1898 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 1.9100 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -0.9264 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.0906 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -2.3405 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -0.6047 4.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 2.2295 1.2760 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 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 32 9 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 5 41 1 0 6 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 9 46 1 1 10 47 1 0 10 48 1 0 11 49 1 0 12 50 1 0 13 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 17 56 1 0 18 57 1 0 19 58 1 0 20 59 1 1 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 27 68 1 0 28 69 1 0 29 70 1 0 32 71 1 0 M END 3D SDF for NP0012656 (8-deoxyheronamide C)Mrv1652306242117103D 71 71 0 0 0 0 999 V2000 8.8899 -2.4951 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1725 -1.1558 -1.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5227 -0.7245 -0.0143 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7857 0.6062 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 0.7308 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 0.8748 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 -0.1826 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -0.1096 0.9945 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2496 1.1214 0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0651 1.6183 -0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3806 0.6238 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 0.5569 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 1.3816 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 1.6473 -1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 2.6406 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 1.1193 -3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -0.1313 -3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -1.3078 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -1.7747 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 -1.1744 -1.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6746 -1.8643 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 -1.4829 0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8973 -0.2991 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 0.0074 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 1.3151 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 -0.8160 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.4453 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -1.4638 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -0.3946 3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 0.8566 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.8277 3.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.3894 1.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1283 -3.3067 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 -2.6414 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 -2.4584 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4102 -1.3997 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 -0.4632 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -1.4543 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2466 -0.5887 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 1.4009 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 2.1062 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 1.8273 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -1.1276 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -0.5131 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 -0.8967 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 1.9345 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.8920 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 2.5672 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -0.1532 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.4013 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 1.8635 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 2.0886 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 3.2953 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 3.2780 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 1.8894 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -0.2788 -4.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 -2.0177 -3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -2.7446 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7228 -0.1213 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 -2.8187 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -1.7265 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -2.3292 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 0.4441 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 1.9917 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 1.1898 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 1.9100 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -0.9264 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.0906 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -2.3405 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -0.6047 4.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 2.2295 1.2760 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 3 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 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 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 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 9 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 1 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 1 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 32 71 1 0 0 0 0 M END > <DATABASE_ID> NP0012656 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(=C([H])/C1([H])[H])\C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32)/b7-6?,9-8+,13-10-,17-11-,18-12-,21-14-,22-15-,25-16-,26-23-/t27-,28+/m0/s1 > <INCHI_KEY> QCDLQCCTHSWPBS-GDBMWPPHSA-N > <FORMULA> C29H39NO2 > <MOLECULAR_WEIGHT> 433.636 > <EXACT_MASS> 433.2980795 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 52.379475100952206 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3Z,5Z,7Z,10S,11Z,13Z,15Z,17Z)-10-hydroxy-7,15-dimethyl-20-[(2E)-octa-2,4-dien-1-yl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one > <ALOGPS_LOGP> 6.17 > <JCHEM_LOGP> 6.053791798999999 > <ALOGPS_LOGS> -5.49 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.751897283867347 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.141652122116383 > <JCHEM_PKA_STRONGEST_BASIC> -0.10006594043741501 > <JCHEM_POLAR_SURFACE_AREA> 49.33 > <JCHEM_REFRACTIVITY> 147.92730000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.41e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3Z,5Z,7Z,10S,11Z,13Z,15Z,17Z)-10-hydroxy-7,15-dimethyl-20-[(2E)-octa-2,4-dien-1-yl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012656 (8-deoxyheronamide C)RDKit 3D 71 71 0 0 0 0 0 0 0 0999 V2000 8.8899 -2.4951 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1725 -1.1558 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5227 -0.7245 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 0.6062 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 0.7308 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 0.8748 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 -0.1826 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -0.1096 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 1.1214 0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0651 1.6183 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 0.6238 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 0.5569 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 1.3816 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 1.6473 -1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 2.6406 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 1.1193 -3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -0.1313 -3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -1.3078 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -1.7747 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 -1.1744 -1.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6746 -1.8643 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 -1.4829 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -0.2991 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 0.0074 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 1.3151 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 -0.8160 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.4453 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -1.4638 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -0.3946 3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 0.8566 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.8277 3.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.3894 1.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1283 -3.3067 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 -2.6414 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 -2.4584 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4102 -1.3997 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 -0.4632 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -1.4543 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2466 -0.5887 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 1.4009 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 2.1062 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 1.8273 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -1.1276 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -0.5131 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 -0.8967 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 1.9345 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.8920 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 2.5672 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -0.1532 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.4013 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 1.8635 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 2.0886 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 3.2953 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 3.2780 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 1.8894 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -0.2788 -4.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 -2.0177 -3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -2.7446 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7228 -0.1213 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 -2.8187 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -1.7265 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -2.3292 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 0.4441 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 1.9917 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 1.1898 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 1.9100 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -0.9264 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.0906 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -2.3405 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -0.6047 4.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 2.2295 1.2760 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 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 32 9 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 5 41 1 0 6 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 9 46 1 1 10 47 1 0 10 48 1 0 11 49 1 0 12 50 1 0 13 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 17 56 1 0 18 57 1 0 19 58 1 0 20 59 1 1 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 27 68 1 0 28 69 1 0 29 70 1 0 32 71 1 0 M END PDB for NP0012656 (8-deoxyheronamide C)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 8.890 -2.495 -1.016 0.00 0.00 C+0 HETATM 2 C UNK 0 8.172 -1.156 -1.279 0.00 0.00 C+0 HETATM 3 C UNK 0 7.523 -0.725 -0.014 0.00 0.00 C+0 HETATM 4 C UNK 0 6.786 0.606 -0.139 0.00 0.00 C+0 HETATM 5 C UNK 0 5.575 0.731 0.080 0.00 0.00 C+0 HETATM 6 C UNK 0 4.175 0.875 0.333 0.00 0.00 C+0 HETATM 7 C UNK 0 3.433 -0.183 0.715 0.00 0.00 C+0 HETATM 8 C UNK 0 2.016 -0.110 0.995 0.00 0.00 C+0 HETATM 9 C UNK 0 1.250 1.121 0.783 0.00 0.00 C+0 HETATM 10 C UNK 0 1.065 1.618 -0.636 0.00 0.00 C+0 HETATM 11 C UNK 0 0.381 0.624 -1.486 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.932 0.557 -1.767 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.988 1.382 -1.359 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.138 1.647 -1.976 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.049 2.641 -1.184 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.672 1.119 -3.189 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.915 -0.131 -3.513 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.714 -1.308 -2.757 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.378 -1.775 -1.730 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.534 -1.174 -1.083 0.00 0.00 C+0 HETATM 21 O UNK 0 -6.675 -1.864 -1.496 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.422 -1.483 0.449 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.897 -0.299 1.127 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.580 0.007 1.355 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.490 1.315 2.054 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.507 -0.816 0.957 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.503 -1.445 1.531 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.156 -1.464 2.920 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.582 -0.395 3.498 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.235 0.857 2.903 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.313 1.828 3.821 0.00 0.00 O+0 HETATM 32 N UNK 0 0.151 1.389 1.690 0.00 0.00 N+0 HETATM 33 H UNK 0 8.128 -3.307 -1.116 0.00 0.00 H+0 HETATM 34 H UNK 0 9.690 -2.641 -1.738 0.00 0.00 H+0 HETATM 35 H UNK 0 9.290 -2.458 0.023 0.00 0.00 H+0 HETATM 36 H UNK 0 7.410 -1.400 -2.046 0.00 0.00 H+0 HETATM 37 H UNK 0 8.900 -0.463 -1.700 0.00 0.00 H+0 HETATM 38 H UNK 0 6.763 -1.454 0.321 0.00 0.00 H+0 HETATM 39 H UNK 0 8.247 -0.589 0.812 0.00 0.00 H+0 HETATM 40 H UNK 0 7.511 1.401 -0.446 0.00 0.00 H+0 HETATM 41 H UNK 0 5.707 2.106 -0.223 0.00 0.00 H+0 HETATM 42 H UNK 0 3.679 1.827 0.242 0.00 0.00 H+0 HETATM 43 H UNK 0 3.999 -1.128 0.798 0.00 0.00 H+0 HETATM 44 H UNK 0 1.897 -0.513 2.046 0.00 0.00 H+0 HETATM 45 H UNK 0 1.549 -0.897 0.291 0.00 0.00 H+0 HETATM 46 H UNK 0 2.062 1.935 1.115 0.00 0.00 H+0 HETATM 47 H UNK 0 1.980 1.892 -1.169 0.00 0.00 H+0 HETATM 48 H UNK 0 0.493 2.567 -0.540 0.00 0.00 H+0 HETATM 49 H UNK 0 1.017 -0.153 -1.958 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.081 -0.401 -2.337 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.029 1.863 -0.314 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.818 2.089 -0.635 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.554 3.295 -1.935 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.454 3.278 -0.550 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.922 1.889 -3.965 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.312 -0.279 -4.550 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.865 -2.018 -3.045 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.051 -2.745 -1.271 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.723 -0.121 -1.247 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.624 -2.819 -1.186 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.401 -1.726 0.830 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.732 -2.329 0.579 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.620 0.444 1.535 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.353 1.992 1.729 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.566 1.190 3.150 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.591 1.910 1.879 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.317 -0.926 -0.187 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.889 -2.091 0.809 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.327 -2.341 3.523 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.389 -0.605 4.583 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.437 2.229 1.276 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 36 37 CONECT 3 2 4 38 39 CONECT 4 3 5 40 CONECT 5 4 6 41 CONECT 6 5 7 42 CONECT 7 6 8 43 CONECT 8 7 9 44 45 CONECT 9 8 10 32 46 CONECT 10 9 11 47 48 CONECT 11 10 12 49 CONECT 12 11 13 50 CONECT 13 12 14 51 CONECT 14 13 15 16 CONECT 15 14 52 53 54 CONECT 16 14 17 55 CONECT 17 16 18 56 CONECT 18 17 19 57 CONECT 19 18 20 58 CONECT 20 19 21 22 59 CONECT 21 20 60 CONECT 22 20 23 61 62 CONECT 23 22 24 63 CONECT 24 23 25 26 CONECT 25 24 64 65 66 CONECT 26 24 27 67 CONECT 27 26 28 68 CONECT 28 27 29 69 CONECT 29 28 30 70 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 9 71 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 2 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 6 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 13 CONECT 52 15 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 17 CONECT 57 18 CONECT 58 19 CONECT 59 20 CONECT 60 21 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 32 MASTER 0 0 0 0 0 0 0 0 71 0 142 0 END SMILES for NP0012656 (8-deoxyheronamide C)[H]O[C@]1([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(=C([H])/C1([H])[H])\C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0012656 (8-deoxyheronamide C)InChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32)/b7-6?,9-8+,13-10-,17-11-,18-12-,21-14-,22-15-,25-16-,26-23-/t27-,28+/m0/s1 3D Structure for NP0012656 (8-deoxyheronamide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H39NO2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 433.6360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 433.29808 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3Z,5Z,7Z,10S,11Z,13Z,15Z,17Z)-10-hydroxy-7,15-dimethyl-20-[(2E)-octa-2,4-dien-1-yl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3Z,5Z,7Z,10S,11Z,13Z,15Z,17Z)-10-hydroxy-7,15-dimethyl-20-[(2E)-octa-2,4-dien-1-yl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCC=CC=CCC1C\C=C/C=C(/C)\C=C/C=C\C(O)C\C=C(\C)/C=C\C=C/C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32)/b7-6?,9-8?,13-10-,17-11-,18-12-,21-14-,22-15-,25-16-,26-23- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QCDLQCCTHSWPBS-GDBMWPPHSA-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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General References |
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