Showing NP-Card for plumbagoside A (NP0043551)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:55:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043551 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | plumbagoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | plumbagoside A is found in Plumbago zeylanica. It was first documented in 2013 (Cong, H. -J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043551 (plumbagoside A)Mrv1652306212102553D 66 67 0 0 0 0 999 V2000 -4.5817 -5.0048 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -3.5113 3.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 -3.0234 4.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -2.7204 2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -1.2239 2.3583 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7568 -0.6854 2.6796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5970 -1.1418 1.7677 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1530 -2.5331 2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -2.8458 3.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -3.4723 1.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -1.0187 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6218 -1.2761 -0.6139 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4172 0.0070 -1.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 0.2286 -2.1761 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8776 0.9410 -1.4791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4873 2.0311 -0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 1.4404 -2.4836 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6167 2.8047 -3.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3108 2.8019 -3.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 4.0305 -4.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6295 4.0869 -5.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 3.0392 -6.4878 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3193 3.0635 -6.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7321 1.9464 -7.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 3.0503 -5.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4668 3.2328 -5.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 4.1668 -4.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2286 4.1498 -3.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 0.9377 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 2.1519 -1.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 0.3594 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 -5.3483 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -5.5076 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -5.3235 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 -3.4814 5.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5199 -3.2972 5.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -1.9399 4.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -3.1884 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -0.7894 3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 -0.8596 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -0.9284 3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 0.4107 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -0.4956 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -4.2988 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -1.6910 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -1.5595 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -2.0556 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 0.7994 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -0.7258 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 0.2069 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 2.2406 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 1.5291 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 0.6918 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.5887 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 3.0214 -3.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 4.8699 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 3.1669 -7.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 2.0668 -6.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 3.9691 -7.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 1.9515 -7.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 2.0716 -4.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 3.4745 -4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 5.1322 -4.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 3.3343 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 2.6146 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.8341 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 22 21 1 0 0 0 0 11 7 1 0 0 0 0 21 20 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 23 24 1 0 0 0 0 5 4 1 0 0 0 0 25 26 1 0 0 0 0 4 2 2 3 0 0 0 27 28 1 0 0 0 0 2 1 1 0 0 0 0 29 31 1 0 0 0 0 7 8 1 0 0 0 0 29 30 2 3 0 0 0 20 27 1 0 0 0 0 8 9 2 0 0 0 0 27 25 1 0 0 0 0 8 10 1 0 0 0 0 25 23 1 0 0 0 0 2 3 1 0 0 0 0 23 22 1 0 0 0 0 13 14 1 0 0 0 0 11 31 1 0 0 0 0 14 15 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 20 19 1 0 0 0 0 20 56 1 1 0 0 0 23 59 1 6 0 0 0 24 60 1 0 0 0 0 25 61 1 1 0 0 0 26 62 1 0 0 0 0 27 63 1 6 0 0 0 28 64 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 31 66 1 0 0 0 0 11 45 1 6 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 7 43 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 38 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 30 65 1 0 0 0 0 10 44 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 1 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 16 51 1 0 0 0 0 M END 3D MOL for NP0043551 (plumbagoside A)RDKit 3D 66 67 0 0 0 0 0 0 0 0999 V2000 -4.5817 -5.0048 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -3.5113 3.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 -3.0234 4.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -2.7204 2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -1.2239 2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -0.6854 2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -1.1418 1.7677 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1530 -2.5331 2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -2.8458 3.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -3.4723 1.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -1.0187 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6218 -1.2761 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 0.0070 -1.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 0.2286 -2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 0.9410 -1.4791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4873 2.0311 -0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 1.4404 -2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.8047 -3.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 2.8019 -3.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 4.0305 -4.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6295 4.0869 -5.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 3.0392 -6.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 3.0635 -6.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7321 1.9464 -7.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 3.0503 -5.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4668 3.2328 -5.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 4.1668 -4.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2286 4.1498 -3.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 0.9377 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 2.1519 -1.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 0.3594 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 -5.3483 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -5.5076 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -5.3235 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 -3.4814 5.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5199 -3.2972 5.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -1.9399 4.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -3.1884 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -0.7894 3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 -0.8596 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -0.9284 3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 0.4107 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -0.4956 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -4.2988 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -1.6910 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -1.5595 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -2.0556 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 0.7994 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -0.7258 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 0.2069 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 2.2406 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 1.5291 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 0.6918 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.5887 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 3.0214 -3.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 4.8699 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 3.1669 -7.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 2.0668 -6.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 3.9691 -7.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 1.9515 -7.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 2.0716 -4.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 3.4745 -4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 5.1322 -4.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 3.3343 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 2.6146 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.8341 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 22 21 1 0 11 7 1 0 21 20 1 0 7 6 1 0 6 5 1 0 23 24 1 0 5 4 1 0 25 26 1 0 4 2 2 3 27 28 1 0 2 1 1 0 29 31 1 0 7 8 1 0 29 30 2 3 20 27 1 0 8 9 2 0 27 25 1 0 8 10 1 0 25 23 1 0 2 3 1 0 23 22 1 0 13 14 1 0 11 31 1 0 14 15 1 0 11 12 1 0 15 17 1 0 12 13 1 0 17 18 1 0 18 19 1 0 13 29 1 0 15 16 1 0 20 19 1 0 20 56 1 1 23 59 1 6 24 60 1 0 25 61 1 1 26 62 1 0 27 63 1 6 28 64 1 0 22 57 1 0 22 58 1 0 31 66 1 0 11 45 1 6 12 46 1 0 12 47 1 0 7 43 1 1 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 38 1 0 1 32 1 0 1 33 1 0 1 34 1 0 30 65 1 0 10 44 1 0 3 35 1 0 3 36 1 0 3 37 1 0 14 48 1 0 14 49 1 0 15 50 1 1 17 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 16 51 1 0 M END 3D SDF for NP0043551 (plumbagoside A)Mrv1652306212102553D 66 67 0 0 0 0 999 V2000 -4.5817 -5.0048 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -3.5113 3.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 -3.0234 4.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -2.7204 2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -1.2239 2.3583 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7568 -0.6854 2.6796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5970 -1.1418 1.7677 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1530 -2.5331 2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -2.8458 3.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -3.4723 1.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -1.0187 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6218 -1.2761 -0.6139 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4172 0.0070 -1.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 0.2286 -2.1761 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8776 0.9410 -1.4791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4873 2.0311 -0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 1.4404 -2.4836 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6167 2.8047 -3.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3108 2.8019 -3.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 4.0305 -4.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6295 4.0869 -5.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 3.0392 -6.4878 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3193 3.0635 -6.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7321 1.9464 -7.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 3.0503 -5.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4668 3.2328 -5.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 4.1668 -4.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2286 4.1498 -3.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 0.9377 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 2.1519 -1.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 0.3594 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 -5.3483 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -5.5076 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -5.3235 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 -3.4814 5.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5199 -3.2972 5.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -1.9399 4.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -3.1884 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -0.7894 3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 -0.8596 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -0.9284 3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 0.4107 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -0.4956 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -4.2988 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -1.6910 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -1.5595 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -2.0556 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 0.7994 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -0.7258 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 0.2069 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 2.2406 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 1.5291 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 0.6918 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.5887 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 3.0214 -3.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 4.8699 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 3.1669 -7.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 2.0668 -6.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 3.9691 -7.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 1.9515 -7.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 2.0716 -4.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 3.4745 -4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 5.1322 -4.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 3.3343 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 2.6146 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.8341 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 22 21 1 0 0 0 0 11 7 1 0 0 0 0 21 20 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 23 24 1 0 0 0 0 5 4 1 0 0 0 0 25 26 1 0 0 0 0 4 2 2 3 0 0 0 27 28 1 0 0 0 0 2 1 1 0 0 0 0 29 31 1 0 0 0 0 7 8 1 0 0 0 0 29 30 2 3 0 0 0 20 27 1 0 0 0 0 8 9 2 0 0 0 0 27 25 1 0 0 0 0 8 10 1 0 0 0 0 25 23 1 0 0 0 0 2 3 1 0 0 0 0 23 22 1 0 0 0 0 13 14 1 0 0 0 0 11 31 1 0 0 0 0 14 15 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 20 19 1 0 0 0 0 20 56 1 1 0 0 0 23 59 1 6 0 0 0 24 60 1 0 0 0 0 25 61 1 1 0 0 0 26 62 1 0 0 0 0 27 63 1 6 0 0 0 28 64 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 31 66 1 0 0 0 0 11 45 1 6 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 7 43 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 38 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 30 65 1 0 0 0 0 10 44 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 1 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 16 51 1 0 0 0 0 M END > <DATABASE_ID> NP0043551 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=N[H])N(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])O[C@@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H35N3O8/c1-11(2)4-3-5-13(18(28)29)14-9-23(20(21)22-14)8-12(24)6-7-30-19-17(27)16(26)15(25)10-31-19/h4,12-17,19,24-27H,3,5-10H2,1-2H3,(H2,21,22)(H,28,29)/t12-,13-,14+,15-,16+,17-,19+/m1/s1 > <INCHI_KEY> UZGVQXUOHSUMJU-RHLWYQJKSA-N > <FORMULA> C20H35N3O8 > <MOLECULAR_WEIGHT> 445.513 > <EXACT_MASS> 445.242415099 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 46.08858344717155 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(4R)-1-[(2R)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-2-iminoimidazolidin-4-yl]-6-methylhept-5-enoic acid > <ALOGPS_LOGP> -1.15 > <JCHEM_LOGP> -2.6599740240804937 > <ALOGPS_LOGS> -2.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.277025059409644 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.081631675680582 > <JCHEM_PKA_STRONGEST_BASIC> 11.123093924579171 > <JCHEM_POLAR_SURFACE_AREA> 175.8 > <JCHEM_REFRACTIVITY> 121.13600000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.77e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(4R)-1-[(2R)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-2-iminoimidazolidin-4-yl]-6-methylhept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043551 (plumbagoside A)RDKit 3D 66 67 0 0 0 0 0 0 0 0999 V2000 -4.5817 -5.0048 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -3.5113 3.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 -3.0234 4.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -2.7204 2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -1.2239 2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -0.6854 2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -1.1418 1.7677 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1530 -2.5331 2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -2.8458 3.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -3.4723 1.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -1.0187 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6218 -1.2761 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 0.0070 -1.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 0.2286 -2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 0.9410 -1.4791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4873 2.0311 -0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 1.4404 -2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.8047 -3.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 2.8019 -3.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 4.0305 -4.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6295 4.0869 -5.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 3.0392 -6.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 3.0635 -6.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7321 1.9464 -7.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 3.0503 -5.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4668 3.2328 -5.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 4.1668 -4.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2286 4.1498 -3.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 0.9377 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 2.1519 -1.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 0.3594 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 -5.3483 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -5.5076 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -5.3235 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 -3.4814 5.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5199 -3.2972 5.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -1.9399 4.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -3.1884 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -0.7894 3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 -0.8596 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -0.9284 3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 0.4107 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -0.4956 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -4.2988 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -1.6910 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -1.5595 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -2.0556 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 0.7994 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -0.7258 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 0.2069 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 2.2406 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 1.5291 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 0.6918 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.5887 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 3.0214 -3.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 4.8699 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 3.1669 -7.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 2.0668 -6.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 3.9691 -7.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 1.9515 -7.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 2.0716 -4.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 3.4745 -4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 5.1322 -4.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 3.3343 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 2.6146 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.8341 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 22 21 1 0 11 7 1 0 21 20 1 0 7 6 1 0 6 5 1 0 23 24 1 0 5 4 1 0 25 26 1 0 4 2 2 3 27 28 1 0 2 1 1 0 29 31 1 0 7 8 1 0 29 30 2 3 20 27 1 0 8 9 2 0 27 25 1 0 8 10 1 0 25 23 1 0 2 3 1 0 23 22 1 0 13 14 1 0 11 31 1 0 14 15 1 0 11 12 1 0 15 17 1 0 12 13 1 0 17 18 1 0 18 19 1 0 13 29 1 0 15 16 1 0 20 19 1 0 20 56 1 1 23 59 1 6 24 60 1 0 25 61 1 1 26 62 1 0 27 63 1 6 28 64 1 0 22 57 1 0 22 58 1 0 31 66 1 0 11 45 1 6 12 46 1 0 12 47 1 0 7 43 1 1 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 38 1 0 1 32 1 0 1 33 1 0 1 34 1 0 30 65 1 0 10 44 1 0 3 35 1 0 3 36 1 0 3 37 1 0 14 48 1 0 14 49 1 0 15 50 1 1 17 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 16 51 1 0 M END PDB for NP0043551 (plumbagoside A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -4.582 -5.005 3.292 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.461 -3.511 3.444 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.551 -3.023 4.864 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.278 -2.720 2.369 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.158 -1.224 2.358 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.757 -0.685 2.680 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.597 -1.142 1.768 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.153 -2.533 2.169 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.696 -2.846 3.257 0.00 0.00 O+0 HETATM 10 O UNK 0 -1.302 -3.472 1.218 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.885 -1.019 0.265 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.622 -1.276 -0.614 0.00 0.00 C+0 HETATM 13 N UNK 0 -0.417 0.007 -1.267 0.00 0.00 N+0 HETATM 14 C UNK 0 0.691 0.229 -2.176 0.00 0.00 C+0 HETATM 15 C UNK 0 1.878 0.941 -1.479 0.00 0.00 C+0 HETATM 16 O UNK 0 1.487 2.031 -0.639 0.00 0.00 O+0 HETATM 17 C UNK 0 2.926 1.440 -2.484 0.00 0.00 C+0 HETATM 18 C UNK 0 2.617 2.805 -3.104 0.00 0.00 C+0 HETATM 19 O UNK 0 1.311 2.802 -3.670 0.00 0.00 O+0 HETATM 20 C UNK 0 1.001 4.030 -4.329 0.00 0.00 C+0 HETATM 21 O UNK 0 1.630 4.087 -5.614 0.00 0.00 O+0 HETATM 22 C UNK 0 1.192 3.039 -6.488 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.319 3.063 -6.713 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.732 1.946 -7.503 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.060 3.050 -5.375 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.467 3.233 -5.617 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.528 4.167 -4.477 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.229 4.150 -3.228 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.354 0.938 -0.949 0.00 0.00 C+0 HETATM 30 N UNK 0 -1.365 2.152 -1.356 0.00 0.00 N+0 HETATM 31 N UNK 0 -2.228 0.359 -0.096 0.00 0.00 N+0 HETATM 32 H UNK 0 -5.547 -5.348 3.677 0.00 0.00 H+0 HETATM 33 H UNK 0 -3.785 -5.508 3.849 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.508 -5.324 2.247 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.762 -3.481 5.469 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.520 -3.297 5.295 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.445 -1.940 4.956 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.230 -3.188 1.385 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.875 -0.789 3.066 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.484 -0.860 1.377 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.514 -0.928 3.723 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.811 0.411 2.643 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.736 -0.496 1.995 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.026 -4.299 1.674 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.689 -1.691 -0.054 0.00 0.00 H+0 HETATM 46 H UNK 0 0.259 -1.560 -0.030 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.824 -2.056 -1.356 0.00 0.00 H+0 HETATM 48 H UNK 0 0.319 0.799 -3.030 0.00 0.00 H+0 HETATM 49 H UNK 0 1.040 -0.726 -2.590 0.00 0.00 H+0 HETATM 50 H UNK 0 2.355 0.207 -0.819 0.00 0.00 H+0 HETATM 51 H UNK 0 0.557 2.241 -0.875 0.00 0.00 H+0 HETATM 52 H UNK 0 3.891 1.529 -1.970 0.00 0.00 H+0 HETATM 53 H UNK 0 3.054 0.692 -3.275 0.00 0.00 H+0 HETATM 54 H UNK 0 2.681 3.589 -2.341 0.00 0.00 H+0 HETATM 55 H UNK 0 3.360 3.021 -3.880 0.00 0.00 H+0 HETATM 56 H UNK 0 1.365 4.870 -3.724 0.00 0.00 H+0 HETATM 57 H UNK 0 1.707 3.167 -7.446 0.00 0.00 H+0 HETATM 58 H UNK 0 1.521 2.067 -6.101 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.593 3.969 -7.269 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.709 1.952 -7.453 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.971 2.072 -4.889 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.841 3.474 -4.745 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.760 5.132 -4.944 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.965 3.334 -2.735 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.178 2.615 -0.934 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.033 0.834 0.282 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 4 1 3 CONECT 3 2 35 36 37 CONECT 4 5 2 38 CONECT 5 6 4 39 40 CONECT 6 7 5 41 42 CONECT 7 11 6 8 43 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 44 CONECT 11 7 31 12 45 CONECT 12 11 13 46 47 CONECT 13 14 12 29 CONECT 14 13 15 48 49 CONECT 15 14 17 16 50 CONECT 16 15 51 CONECT 17 15 18 52 53 CONECT 18 17 19 54 55 CONECT 19 18 20 CONECT 20 21 27 19 56 CONECT 21 22 20 CONECT 22 21 23 57 58 CONECT 23 24 25 22 59 CONECT 24 23 60 CONECT 25 26 27 23 61 CONECT 26 25 62 CONECT 27 28 20 25 63 CONECT 28 27 64 CONECT 29 31 30 13 CONECT 30 29 65 CONECT 31 29 11 66 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 10 CONECT 45 11 CONECT 46 12 CONECT 47 12 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 17 CONECT 53 17 CONECT 54 18 CONECT 55 18 CONECT 56 20 CONECT 57 22 CONECT 58 22 CONECT 59 23 CONECT 60 24 CONECT 61 25 CONECT 62 26 CONECT 63 27 CONECT 64 28 CONECT 65 30 CONECT 66 31 MASTER 0 0 0 0 0 0 0 0 66 0 134 0 END SMILES for NP0043551 (plumbagoside A)[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=N[H])N(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])O[C@@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H] INCHI for NP0043551 (plumbagoside A)InChI=1S/C20H35N3O8/c1-11(2)4-3-5-13(18(28)29)14-9-23(20(21)22-14)8-12(24)6-7-30-19-17(27)16(26)15(25)10-31-19/h4,12-17,19,24-27H,3,5-10H2,1-2H3,(H2,21,22)(H,28,29)/t12-,13-,14+,15-,16+,17-,19+/m1/s1 3D Structure for NP0043551 (plumbagoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H35N3O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 445.5130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 445.24242 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(4R)-1-[(2R)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-2-iminoimidazolidin-4-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(4R)-1-[(2R)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-2-iminoimidazolidin-4-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=N[H])N(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])O[C@@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H35N3O8/c1-11(2)4-3-5-13(18(28)29)14-9-23(20(21)22-14)8-12(24)6-7-30-19-17(27)16(26)15(25)10-31-19/h4,12-17,19,24-27H,3,5-10H2,1-2H3,(H2,21,22)(H,28,29)/t12-,13-,14+,15-,16+,17-,19+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UZGVQXUOHSUMJU-RHLWYQJKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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