Showing NP-Card for plumbagoside B (NP0043552)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:55:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043552 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | plumbagoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | plumbagoside B is found in Plumbago zeylanica. It was first documented in 2013 (Cong, H. -J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043552 (plumbagoside B)Mrv1652306212102553D 67 68 0 0 0 0 999 V2000 -7.0955 2.3160 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8133 0.8596 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 0.3012 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 -1.1339 -1.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3335 -1.3819 -2.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0073 -0.5900 -2.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1839 -0.9789 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -2.1139 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.0760 -0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -0.8182 -3.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4246 -2.1351 -3.8851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0643 -1.6639 -3.6443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -2.6201 -3.4522 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0633 -2.1257 -2.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0499 -1.3371 -3.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -3.2706 -1.7300 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9609 -4.0111 -0.6994 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5083 -3.0787 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -3.6859 1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4948 -4.5545 2.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -3.8652 2.8391 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9740 -2.7673 3.7417 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0306 -2.0494 4.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -1.8048 2.9273 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4827 -0.8708 3.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -2.5834 2.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7294 -1.6546 1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -0.3205 -3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 0.3560 -3.9212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.1824 -3.9759 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8956 0.1452 -2.3165 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0499 0.0704 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 2.8089 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2565 2.8523 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9901 2.4253 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 0.9284 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 -1.7909 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 -1.4364 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -2.4579 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 -1.1334 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 0.4779 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -0.2882 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -0.7565 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 -2.9089 -3.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -2.5477 -4.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 -3.5652 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -2.8085 -4.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -1.4780 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.5919 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 -2.8492 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -3.9754 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -4.7823 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -4.4981 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -4.2801 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -4.6023 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -3.4646 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -3.2172 4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.2645 4.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -1.1992 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -0.3929 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 -3.0445 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -2.2146 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.3361 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 1.1655 -4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1441 0.6994 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6141 -0.8679 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7305 -0.3948 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 28 30 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 10 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 10 6 1 0 0 0 0 19 26 1 0 0 0 0 6 5 1 0 0 0 0 26 24 1 0 0 0 0 5 4 1 0 0 0 0 13 14 1 0 0 0 0 4 3 1 0 0 0 0 24 22 1 0 0 0 0 3 2 2 0 0 0 0 14 16 1 0 0 0 0 2 1 1 0 0 0 0 22 21 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 28 29 2 3 0 0 0 17 18 1 0 0 0 0 7 8 2 0 0 0 0 21 20 1 0 0 0 0 7 9 1 0 0 0 0 14 15 1 0 0 0 0 2 31 1 0 0 0 0 20 19 1 0 0 0 0 31 32 1 0 0 0 0 19 18 1 0 0 0 0 19 54 1 6 0 0 0 22 57 1 1 0 0 0 23 58 1 0 0 0 0 24 59 1 6 0 0 0 25 60 1 0 0 0 0 26 61 1 1 0 0 0 27 62 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 1 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 15 49 1 0 0 0 0 30 64 1 0 0 0 0 10 43 1 6 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 6 41 1 1 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 3 36 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 29 63 1 0 0 0 0 9 42 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 M END 3D MOL for NP0043552 (plumbagoside B)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 -7.0955 2.3160 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8133 0.8596 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 0.3012 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 -1.1339 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -1.3819 -2.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 -0.5900 -2.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1839 -0.9789 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -2.1139 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.0760 -0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -0.8182 -3.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4246 -2.1351 -3.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.6639 -3.6443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -2.6201 -3.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -2.1257 -2.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0499 -1.3371 -3.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -3.2706 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -4.0111 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -3.0787 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -3.6859 1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4948 -4.5545 2.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -3.8652 2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -2.7673 3.7417 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0306 -2.0494 4.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -1.8048 2.9273 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4827 -0.8708 3.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -2.5834 2.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7294 -1.6546 1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -0.3205 -3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 0.3560 -3.9212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.1824 -3.9759 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8956 0.1452 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0499 0.0704 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 2.8089 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2565 2.8523 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9901 2.4253 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 0.9284 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 -1.7909 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 -1.4364 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -2.4579 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 -1.1334 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 0.4779 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -0.2882 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -0.7565 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 -2.9089 -3.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -2.5477 -4.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 -3.5652 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -2.8085 -4.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -1.4780 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.5919 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 -2.8492 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -3.9754 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -4.7823 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -4.4981 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -4.2801 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -4.6023 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -3.4646 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -3.2172 4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.2645 4.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -1.1992 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -0.3929 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 -3.0445 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -2.2146 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.3361 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 1.1655 -4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1441 0.6994 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6141 -0.8679 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7305 -0.3948 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 28 30 1 0 22 23 1 0 24 25 1 0 26 27 1 0 10 30 1 0 10 11 1 0 11 12 1 0 12 28 1 0 10 6 1 0 19 26 1 0 6 5 1 0 26 24 1 0 5 4 1 0 13 14 1 0 4 3 1 0 24 22 1 0 3 2 2 0 14 16 1 0 2 1 1 0 22 21 1 0 6 7 1 0 16 17 1 0 28 29 2 3 17 18 1 0 7 8 2 0 21 20 1 0 7 9 1 0 14 15 1 0 2 31 1 0 20 19 1 0 31 32 1 0 19 18 1 0 19 54 1 6 22 57 1 1 23 58 1 0 24 59 1 6 25 60 1 0 26 61 1 1 27 62 1 0 21 55 1 0 21 56 1 0 13 46 1 0 13 47 1 0 14 48 1 1 16 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 15 49 1 0 30 64 1 0 10 43 1 6 11 44 1 0 11 45 1 0 6 41 1 1 5 39 1 0 5 40 1 0 4 37 1 0 4 38 1 0 3 36 1 0 1 33 1 0 1 34 1 0 1 35 1 0 29 63 1 0 9 42 1 0 31 65 1 0 31 66 1 0 32 67 1 0 M END 3D SDF for NP0043552 (plumbagoside B)Mrv1652306212102553D 67 68 0 0 0 0 999 V2000 -7.0955 2.3160 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8133 0.8596 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 0.3012 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 -1.1339 -1.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3335 -1.3819 -2.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0073 -0.5900 -2.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1839 -0.9789 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -2.1139 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.0760 -0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -0.8182 -3.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4246 -2.1351 -3.8851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0643 -1.6639 -3.6443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -2.6201 -3.4522 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0633 -2.1257 -2.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0499 -1.3371 -3.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -3.2706 -1.7300 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9609 -4.0111 -0.6994 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5083 -3.0787 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -3.6859 1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4948 -4.5545 2.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -3.8652 2.8391 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9740 -2.7673 3.7417 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0306 -2.0494 4.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -1.8048 2.9273 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4827 -0.8708 3.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -2.5834 2.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7294 -1.6546 1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -0.3205 -3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 0.3560 -3.9212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.1824 -3.9759 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8956 0.1452 -2.3165 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0499 0.0704 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 2.8089 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2565 2.8523 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9901 2.4253 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 0.9284 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 -1.7909 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 -1.4364 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -2.4579 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 -1.1334 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 0.4779 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -0.2882 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -0.7565 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 -2.9089 -3.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -2.5477 -4.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 -3.5652 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -2.8085 -4.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -1.4780 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.5919 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 -2.8492 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -3.9754 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -4.7823 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -4.4981 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -4.2801 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -4.6023 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -3.4646 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -3.2172 4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.2645 4.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -1.1992 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -0.3929 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 -3.0445 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -2.2146 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.3361 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 1.1655 -4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1441 0.6994 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6141 -0.8679 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7305 -0.3948 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 28 30 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 10 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 10 6 1 0 0 0 0 19 26 1 0 0 0 0 6 5 1 0 0 0 0 26 24 1 0 0 0 0 5 4 1 0 0 0 0 13 14 1 0 0 0 0 4 3 1 0 0 0 0 24 22 1 0 0 0 0 3 2 2 0 0 0 0 14 16 1 0 0 0 0 2 1 1 0 0 0 0 22 21 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 28 29 2 3 0 0 0 17 18 1 0 0 0 0 7 8 2 0 0 0 0 21 20 1 0 0 0 0 7 9 1 0 0 0 0 14 15 1 0 0 0 0 2 31 1 0 0 0 0 20 19 1 0 0 0 0 31 32 1 0 0 0 0 19 18 1 0 0 0 0 19 54 1 6 0 0 0 22 57 1 1 0 0 0 23 58 1 0 0 0 0 24 59 1 6 0 0 0 25 60 1 0 0 0 0 26 61 1 1 0 0 0 27 62 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 1 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 15 49 1 0 0 0 0 30 64 1 0 0 0 0 10 43 1 6 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 6 41 1 1 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 3 36 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 29 63 1 0 0 0 0 9 42 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > <DATABASE_ID> NP0043552 > <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])O[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/C20H35N3O9/c1-11(9-24)3-2-4-13(18(29)30)14-8-23(20(21)22-14)7-12(25)5-6-31-19-17(28)16(27)15(26)10-32-19/h3,12-17,19,24-28H,2,4-10H2,1H3,(H2,21,22)(H,29,30)/b11-3-/t12-,13-,14+,15-,16+,17-,19+/m1/s1 > <INCHI_KEY> CTAOPGCXFVDOPY-IGGQTKNNSA-N > <FORMULA> C20H35N3O9 > <MOLECULAR_WEIGHT> 461.512 > <EXACT_MASS> 461.237329719 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 47.300704320036985 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,5Z)-7-hydroxy-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> -1.80 > <JCHEM_LOGP> -3.940768405477379 > <ALOGPS_LOGS> -2.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.274011500215554 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.9681365259499173 > <JCHEM_PKA_STRONGEST_BASIC> 11.080932215553576 > <JCHEM_POLAR_SURFACE_AREA> 196.03 > <JCHEM_REFRACTIVITY> 122.9107 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.75e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,5Z)-7-hydroxy-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 NP0043552 (plumbagoside B)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 -7.0955 2.3160 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8133 0.8596 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 0.3012 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 -1.1339 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -1.3819 -2.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 -0.5900 -2.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1839 -0.9789 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -2.1139 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.0760 -0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -0.8182 -3.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4246 -2.1351 -3.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.6639 -3.6443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -2.6201 -3.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -2.1257 -2.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0499 -1.3371 -3.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -3.2706 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -4.0111 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -3.0787 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -3.6859 1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4948 -4.5545 2.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -3.8652 2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -2.7673 3.7417 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0306 -2.0494 4.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -1.8048 2.9273 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4827 -0.8708 3.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -2.5834 2.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7294 -1.6546 1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -0.3205 -3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 0.3560 -3.9212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.1824 -3.9759 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8956 0.1452 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0499 0.0704 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 2.8089 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2565 2.8523 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9901 2.4253 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 0.9284 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 -1.7909 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 -1.4364 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -2.4579 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 -1.1334 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 0.4779 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -0.2882 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -0.7565 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 -2.9089 -3.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -2.5477 -4.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 -3.5652 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -2.8085 -4.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -1.4780 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.5919 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 -2.8492 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -3.9754 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -4.7823 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -4.4981 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -4.2801 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -4.6023 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -3.4646 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -3.2172 4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.2645 4.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -1.1992 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -0.3929 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 -3.0445 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -2.2146 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.3361 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 1.1655 -4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1441 0.6994 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6141 -0.8679 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7305 -0.3948 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 28 30 1 0 22 23 1 0 24 25 1 0 26 27 1 0 10 30 1 0 10 11 1 0 11 12 1 0 12 28 1 0 10 6 1 0 19 26 1 0 6 5 1 0 26 24 1 0 5 4 1 0 13 14 1 0 4 3 1 0 24 22 1 0 3 2 2 0 14 16 1 0 2 1 1 0 22 21 1 0 6 7 1 0 16 17 1 0 28 29 2 3 17 18 1 0 7 8 2 0 21 20 1 0 7 9 1 0 14 15 1 0 2 31 1 0 20 19 1 0 31 32 1 0 19 18 1 0 19 54 1 6 22 57 1 1 23 58 1 0 24 59 1 6 25 60 1 0 26 61 1 1 27 62 1 0 21 55 1 0 21 56 1 0 13 46 1 0 13 47 1 0 14 48 1 1 16 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 15 49 1 0 30 64 1 0 10 43 1 6 11 44 1 0 11 45 1 0 6 41 1 1 5 39 1 0 5 40 1 0 4 37 1 0 4 38 1 0 3 36 1 0 1 33 1 0 1 34 1 0 1 35 1 0 29 63 1 0 9 42 1 0 31 65 1 0 31 66 1 0 32 67 1 0 M END PDB for NP0043552 (plumbagoside B)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 -7.096 2.316 -1.284 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.813 0.860 -1.555 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.659 0.301 -1.137 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.237 -1.134 -1.279 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.333 -1.382 -2.495 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.007 -0.590 -2.491 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.184 -0.979 -1.282 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.049 -2.114 -0.842 0.00 0.00 O+0 HETATM 9 O UNK 0 -1.619 0.076 -0.665 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.238 -0.818 -3.803 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.425 -2.135 -3.885 0.00 0.00 C+0 HETATM 12 N UNK 0 -0.064 -1.664 -3.644 0.00 0.00 N+0 HETATM 13 C UNK 0 1.017 -2.620 -3.452 0.00 0.00 C+0 HETATM 14 C UNK 0 2.063 -2.126 -2.426 0.00 0.00 C+0 HETATM 15 O UNK 0 3.050 -1.337 -3.109 0.00 0.00 O+0 HETATM 16 C UNK 0 2.808 -3.271 -1.730 0.00 0.00 C+0 HETATM 17 C UNK 0 1.961 -4.011 -0.699 0.00 0.00 C+0 HETATM 18 O UNK 0 1.508 -3.079 0.280 0.00 0.00 O+0 HETATM 19 C UNK 0 0.721 -3.686 1.303 0.00 0.00 C+0 HETATM 20 O UNK 0 1.495 -4.555 2.131 0.00 0.00 O+0 HETATM 21 C UNK 0 2.532 -3.865 2.839 0.00 0.00 C+0 HETATM 22 C UNK 0 1.974 -2.767 3.742 0.00 0.00 C+0 HETATM 23 O UNK 0 3.031 -2.049 4.380 0.00 0.00 O+0 HETATM 24 C UNK 0 1.109 -1.805 2.927 0.00 0.00 C+0 HETATM 25 O UNK 0 0.483 -0.871 3.826 0.00 0.00 O+0 HETATM 26 C UNK 0 0.045 -2.583 2.152 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.729 -1.655 1.368 0.00 0.00 O+0 HETATM 28 C UNK 0 0.065 -0.321 -3.855 0.00 0.00 C+0 HETATM 29 N UNK 0 1.147 0.356 -3.921 0.00 0.00 N+0 HETATM 30 N UNK 0 -1.190 0.182 -3.976 0.00 0.00 N+0 HETATM 31 C UNK 0 -7.896 0.145 -2.317 0.00 0.00 C+0 HETATM 32 O UNK 0 -9.050 0.070 -1.496 0.00 0.00 O+0 HETATM 33 H UNK 0 -6.269 2.809 -0.762 0.00 0.00 H+0 HETATM 34 H UNK 0 -7.256 2.852 -2.225 0.00 0.00 H+0 HETATM 35 H UNK 0 -7.990 2.425 -0.663 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.950 0.928 -0.596 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.111 -1.791 -1.347 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.727 -1.436 -0.357 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.124 -2.458 -2.548 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.896 -1.133 -3.405 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.248 0.478 -2.411 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.082 -0.288 0.081 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.928 -0.757 -4.652 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.749 -2.909 -3.185 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.485 -2.548 -4.899 0.00 0.00 H+0 HETATM 46 H UNK 0 0.580 -3.565 -3.116 0.00 0.00 H+0 HETATM 47 H UNK 0 1.495 -2.809 -4.421 0.00 0.00 H+0 HETATM 48 H UNK 0 1.600 -1.478 -1.673 0.00 0.00 H+0 HETATM 49 H UNK 0 2.530 -0.592 -3.503 0.00 0.00 H+0 HETATM 50 H UNK 0 3.686 -2.849 -1.222 0.00 0.00 H+0 HETATM 51 H UNK 0 3.197 -3.975 -2.475 0.00 0.00 H+0 HETATM 52 H UNK 0 2.574 -4.782 -0.221 0.00 0.00 H+0 HETATM 53 H UNK 0 1.102 -4.498 -1.171 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.068 -4.280 0.825 0.00 0.00 H+0 HETATM 55 H UNK 0 3.069 -4.602 3.446 0.00 0.00 H+0 HETATM 56 H UNK 0 3.268 -3.465 2.132 0.00 0.00 H+0 HETATM 57 H UNK 0 1.365 -3.217 4.536 0.00 0.00 H+0 HETATM 58 H UNK 0 2.603 -1.264 4.777 0.00 0.00 H+0 HETATM 59 H UNK 0 1.727 -1.199 2.254 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.172 -0.393 3.279 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.648 -3.045 2.867 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.247 -2.215 0.744 0.00 0.00 H+0 HETATM 63 H UNK 0 0.903 1.336 -4.085 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.388 1.165 -4.082 0.00 0.00 H+0 HETATM 65 H UNK 0 -8.144 0.699 -3.228 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.614 -0.868 -2.614 0.00 0.00 H+0 HETATM 67 H UNK 0 -9.730 -0.395 -2.009 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 3 1 31 CONECT 3 4 2 36 CONECT 4 5 3 37 38 CONECT 5 6 4 39 40 CONECT 6 10 5 7 41 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 42 CONECT 10 30 11 6 43 CONECT 11 10 12 44 45 CONECT 12 13 11 28 CONECT 13 12 14 46 47 CONECT 14 13 16 15 48 CONECT 15 14 49 CONECT 16 14 17 50 51 CONECT 17 16 18 52 53 CONECT 18 17 19 CONECT 19 26 20 18 54 CONECT 20 21 19 CONECT 21 22 20 55 56 CONECT 22 23 24 21 57 CONECT 23 22 58 CONECT 24 25 26 22 59 CONECT 25 24 60 CONECT 26 27 19 24 61 CONECT 27 26 62 CONECT 28 30 12 29 CONECT 29 28 63 CONECT 30 28 10 64 CONECT 31 2 32 65 66 CONECT 32 31 67 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 9 CONECT 43 10 CONECT 44 11 CONECT 45 11 CONECT 46 13 CONECT 47 13 CONECT 48 14 CONECT 49 15 CONECT 50 16 CONECT 51 16 CONECT 52 17 CONECT 53 17 CONECT 54 19 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 23 CONECT 59 24 CONECT 60 25 CONECT 61 26 CONECT 62 27 CONECT 63 29 CONECT 64 30 CONECT 65 31 CONECT 66 31 CONECT 67 32 MASTER 0 0 0 0 0 0 0 0 67 0 136 0 END SMILES for NP0043552 (plumbagoside B)[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[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 NP0043552 (plumbagoside B)InChI=1S/C20H35N3O9/c1-11(9-24)3-2-4-13(18(29)30)14-8-23(20(21)22-14)7-12(25)5-6-31-19-17(28)16(27)15(26)10-32-19/h3,12-17,19,24-28H,2,4-10H2,1H3,(H2,21,22)(H,29,30)/b11-3-/t12-,13-,14+,15-,16+,17-,19+/m1/s1 3D Structure for NP0043552 (plumbagoside B) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H35N3O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 461.5120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 461.23733 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,5Z)-7-hydroxy-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,5Z)-7-hydroxy-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])O[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/C20H35N3O9/c1-11(9-24)3-2-4-13(18(29)30)14-8-23(20(21)22-14)7-12(25)5-6-31-19-17(28)16(27)15(26)10-32-19/h3,12-17,19,24-28H,2,4-10H2,1H3,(H2,21,22)(H,29,30)/b11-3-/t12-,13-,14+,15-,16+,17-,19+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CTAOPGCXFVDOPY-IGGQTKNNSA-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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