Showing NP-Card for Erinacerin L (NP0013652)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:57:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013652 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Erinacerin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Erinacerin L is found in Hericium erinaceus. It was first documented in 2015 (PMID: 25565282). Based on a literature review very few articles have been published on Erinacerin L. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013652 (Erinacerin L)Mrv1652306242119383D 60 62 0 0 0 0 999 V2000 9.8625 1.9429 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9930 0.8340 0.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 1.0024 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 2.1445 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 -0.2022 0.5964 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3294 0.1074 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.4149 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -1.3036 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -0.1394 -0.5485 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3410 -1.4420 -0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8813 -1.2812 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -1.1123 -1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -1.1102 -2.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.9432 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.9352 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -1.1056 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -1.2797 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -1.4471 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 -1.0887 1.5623 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5810 -0.8120 0.9359 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -0.6219 1.6455 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3936 0.7390 1.6524 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7473 1.3874 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9615 1.2384 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 1.9107 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3444 2.7655 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 2.9386 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 2.2590 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -1.6558 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -2.5602 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 -1.7147 1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -0.7550 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -0.5792 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3226 2.8960 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4769 2.0026 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4914 1.7904 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -0.6381 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -0.9894 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 0.7581 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -0.7831 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 -2.2111 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 -1.5659 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.5148 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.3678 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -2.1947 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -1.8591 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.2522 -2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -0.8065 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -1.4436 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.3530 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -2.0908 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -0.8222 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 1.4351 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 0.6940 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6737 0.5720 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2083 1.7995 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 3.3137 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 3.6119 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 2.4490 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8304 -1.9609 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 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 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 20 32 1 0 0 0 0 32 33 2 0 0 0 0 17 11 1 0 0 0 0 28 23 1 0 0 0 0 32 15 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 1 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 31 60 1 0 0 0 0 M END 3D MOL for NP0013652 (Erinacerin L)RDKit 3D 60 62 0 0 0 0 0 0 0 0999 V2000 9.8625 1.9429 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9930 0.8340 0.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 1.0024 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 2.1445 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 -0.2022 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 0.1074 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.4149 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -1.3036 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -0.1394 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -1.4420 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -1.2812 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -1.1123 -1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -1.1102 -2.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.9432 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.9352 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -1.1056 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -1.2797 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -1.4471 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 -1.0887 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -0.8120 0.9359 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -0.6219 1.6455 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3936 0.7390 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7473 1.3874 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9615 1.2384 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 1.9107 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3444 2.7655 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 2.9386 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 2.2590 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -1.6558 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -2.5602 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 -1.7147 1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -0.7550 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -0.5792 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3226 2.8960 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4769 2.0026 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4914 1.7904 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -0.6381 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -0.9894 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 0.7581 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -0.7831 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 -2.2111 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 -1.5659 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.5148 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.3678 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -2.1947 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -1.8591 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.2522 -2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -0.8065 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -1.4436 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.3530 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -2.0908 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -0.8222 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 1.4351 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 0.6940 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6737 0.5720 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2083 1.7995 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 3.3137 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 3.6119 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 2.4490 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8304 -1.9609 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 21 29 1 0 29 30 2 0 29 31 1 0 20 32 1 0 32 33 2 0 17 11 1 0 28 23 1 0 32 15 1 0 1 34 1 0 1 35 1 0 1 36 1 0 5 37 1 0 5 38 1 0 6 39 1 0 8 40 1 0 8 41 1 0 8 42 1 0 9 43 1 0 9 44 1 0 10 45 1 0 10 46 1 0 13 47 1 0 14 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 21 52 1 1 22 53 1 0 22 54 1 0 24 55 1 0 25 56 1 0 26 57 1 0 27 58 1 0 28 59 1 0 31 60 1 0 M END 3D SDF for NP0013652 (Erinacerin L)Mrv1652306242119383D 60 62 0 0 0 0 999 V2000 9.8625 1.9429 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9930 0.8340 0.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 1.0024 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 2.1445 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 -0.2022 0.5964 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3294 0.1074 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.4149 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -1.3036 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -0.1394 -0.5485 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3410 -1.4420 -0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8813 -1.2812 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -1.1123 -1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -1.1102 -2.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.9432 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.9352 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -1.1056 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -1.2797 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -1.4471 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 -1.0887 1.5623 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5810 -0.8120 0.9359 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -0.6219 1.6455 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3936 0.7390 1.6524 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7473 1.3874 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9615 1.2384 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 1.9107 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3444 2.7655 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 2.9386 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 2.2590 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -1.6558 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -2.5602 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 -1.7147 1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -0.7550 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -0.5792 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3226 2.8960 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4769 2.0026 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4914 1.7904 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -0.6381 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -0.9894 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 0.7581 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -0.7831 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 -2.2111 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 -1.5659 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.5148 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.3678 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -2.1947 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -1.8591 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.2522 -2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -0.8065 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -1.4436 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.3530 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -2.0908 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -0.8222 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 1.4351 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 0.6940 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6737 0.5720 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2083 1.7995 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 3.3137 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 3.6119 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 2.4490 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8304 -1.9609 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 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 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 20 32 1 0 0 0 0 32 33 2 0 0 0 0 17 11 1 0 0 0 0 28 23 1 0 0 0 0 32 15 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 1 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > <DATABASE_ID> NP0013652 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N1C(=O)C2=C([H])C(O[H])=C(C(O[H])=C2C1([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C(=O)OC([H])([H])[H])\C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C25H27NO7/c1-15(9-11-22(28)33-2)8-10-17-21(27)13-18-19(23(17)29)14-26(24(18)30)20(25(31)32)12-16-6-4-3-5-7-16/h3-7,9,13,20,27,29H,8,10-12,14H2,1-2H3,(H,31,32)/b15-9+/t20-/m0/s1 > <INCHI_KEY> SKICNQZNRWSMIZ-ULXKQSRTSA-N > <FORMULA> C25H27NO7 > <MOLECULAR_WEIGHT> 453.491 > <EXACT_MASS> 453.178752213 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 60 > <JCHEM_AVERAGE_POLARIZABILITY> 48.411280830391924 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-2-{4,6-dihydroxy-5-[(3E)-6-methoxy-3-methyl-6-oxohex-3-en-1-yl]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}-3-phenylpropanoic acid > <ALOGPS_LOGP> 3.02 > <JCHEM_LOGP> 3.561765438333332 > <ALOGPS_LOGS> -4.74 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.72041688716887 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.426028173695097 > <JCHEM_PKA_STRONGEST_BASIC> -1.9758125101213486 > <JCHEM_POLAR_SURFACE_AREA> 124.37 > <JCHEM_REFRACTIVITY> 122.52299999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.33e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-{4,6-dihydroxy-5-[(3E)-6-methoxy-3-methyl-6-oxohex-3-en-1-yl]-1-oxo-3H-isoindol-2-yl}-3-phenylpropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013652 (Erinacerin L)RDKit 3D 60 62 0 0 0 0 0 0 0 0999 V2000 9.8625 1.9429 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9930 0.8340 0.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 1.0024 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 2.1445 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 -0.2022 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 0.1074 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.4149 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -1.3036 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -0.1394 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -1.4420 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -1.2812 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -1.1123 -1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -1.1102 -2.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.9432 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.9352 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -1.1056 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -1.2797 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -1.4471 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 -1.0887 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -0.8120 0.9359 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -0.6219 1.6455 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3936 0.7390 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7473 1.3874 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9615 1.2384 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 1.9107 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3444 2.7655 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 2.9386 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 2.2590 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -1.6558 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -2.5602 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 -1.7147 1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -0.7550 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -0.5792 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3226 2.8960 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4769 2.0026 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4914 1.7904 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -0.6381 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -0.9894 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 0.7581 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -0.7831 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 -2.2111 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 -1.5659 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.5148 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.3678 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -2.1947 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -1.8591 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.2522 -2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -0.8065 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -1.4436 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.3530 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -2.0908 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -0.8222 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 1.4351 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 0.6940 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6737 0.5720 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2083 1.7995 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 3.3137 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 3.6119 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 2.4490 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8304 -1.9609 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 21 29 1 0 29 30 2 0 29 31 1 0 20 32 1 0 32 33 2 0 17 11 1 0 28 23 1 0 32 15 1 0 1 34 1 0 1 35 1 0 1 36 1 0 5 37 1 0 5 38 1 0 6 39 1 0 8 40 1 0 8 41 1 0 8 42 1 0 9 43 1 0 9 44 1 0 10 45 1 0 10 46 1 0 13 47 1 0 14 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 21 52 1 1 22 53 1 0 22 54 1 0 24 55 1 0 25 56 1 0 26 57 1 0 27 58 1 0 28 59 1 0 31 60 1 0 M END PDB for NP0013652 (Erinacerin L)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 9.863 1.943 0.435 0.00 0.00 C+0 HETATM 2 O UNK 0 8.993 0.834 0.534 0.00 0.00 O+0 HETATM 3 C UNK 0 7.632 1.002 0.487 0.00 0.00 C+0 HETATM 4 O UNK 0 7.171 2.144 0.355 0.00 0.00 O+0 HETATM 5 C UNK 0 6.775 -0.202 0.596 0.00 0.00 C+0 HETATM 6 C UNK 0 5.329 0.107 0.531 0.00 0.00 C+0 HETATM 7 C UNK 0 4.571 -0.415 -0.431 0.00 0.00 C+0 HETATM 8 C UNK 0 5.245 -1.304 -1.409 0.00 0.00 C+0 HETATM 9 C UNK 0 3.105 -0.139 -0.549 0.00 0.00 C+0 HETATM 10 C UNK 0 2.341 -1.442 -0.443 0.00 0.00 C+0 HETATM 11 C UNK 0 0.881 -1.281 -0.554 0.00 0.00 C+0 HETATM 12 C UNK 0 0.278 -1.112 -1.794 0.00 0.00 C+0 HETATM 13 O UNK 0 1.002 -1.110 -2.988 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.096 -0.943 -1.828 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.892 -0.935 -0.691 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.271 -1.106 0.518 0.00 0.00 C+0 HETATM 17 C UNK 0 0.121 -1.280 0.598 0.00 0.00 C+0 HETATM 18 O UNK 0 0.696 -1.447 1.855 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.313 -1.089 1.562 0.00 0.00 C+0 HETATM 20 N UNK 0 -3.581 -0.812 0.936 0.00 0.00 N+0 HETATM 21 C UNK 0 -4.811 -0.622 1.646 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.394 0.739 1.652 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.747 1.387 0.421 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.962 1.238 -0.234 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.257 1.911 -1.401 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.344 2.765 -1.967 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.135 2.939 -1.351 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.848 2.259 -0.178 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.794 -1.656 1.257 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.508 -2.560 0.398 0.00 0.00 O+0 HETATM 31 O UNK 0 -7.074 -1.715 1.790 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.319 -0.755 -0.460 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.170 -0.579 -1.382 0.00 0.00 O+0 HETATM 34 H UNK 0 9.323 2.896 0.341 0.00 0.00 H+0 HETATM 35 H UNK 0 10.477 2.003 1.362 0.00 0.00 H+0 HETATM 36 H UNK 0 10.491 1.790 -0.467 0.00 0.00 H+0 HETATM 37 H UNK 0 6.974 -0.638 1.617 0.00 0.00 H+0 HETATM 38 H UNK 0 7.066 -0.989 -0.116 0.00 0.00 H+0 HETATM 39 H UNK 0 4.857 0.758 1.255 0.00 0.00 H+0 HETATM 40 H UNK 0 6.101 -0.783 -1.900 0.00 0.00 H+0 HETATM 41 H UNK 0 5.602 -2.211 -0.848 0.00 0.00 H+0 HETATM 42 H UNK 0 4.534 -1.566 -2.193 0.00 0.00 H+0 HETATM 43 H UNK 0 2.855 0.515 0.339 0.00 0.00 H+0 HETATM 44 H UNK 0 2.907 0.368 -1.487 0.00 0.00 H+0 HETATM 45 H UNK 0 2.731 -2.195 -1.158 0.00 0.00 H+0 HETATM 46 H UNK 0 2.595 -1.859 0.571 0.00 0.00 H+0 HETATM 47 H UNK 0 1.994 -1.252 -2.927 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.608 -0.807 -2.787 0.00 0.00 H+0 HETATM 49 H UNK 0 0.131 -1.444 2.680 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.061 -0.353 2.358 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.295 -2.091 2.048 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.576 -0.822 2.753 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.725 1.435 2.246 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.322 0.694 2.299 0.00 0.00 H+0 HETATM 55 H UNK 0 -7.674 0.572 0.207 0.00 0.00 H+0 HETATM 56 H UNK 0 -8.208 1.800 -1.922 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.541 3.314 -2.888 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.415 3.612 -1.796 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.868 2.449 0.250 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.830 -1.961 1.196 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 37 38 CONECT 6 5 7 39 CONECT 7 6 8 9 CONECT 8 7 40 41 42 CONECT 9 7 10 43 44 CONECT 10 9 11 45 46 CONECT 11 10 12 17 CONECT 12 11 13 14 CONECT 13 12 47 CONECT 14 12 15 48 CONECT 15 14 16 32 CONECT 16 15 17 19 CONECT 17 16 18 11 CONECT 18 17 49 CONECT 19 16 20 50 51 CONECT 20 19 21 32 CONECT 21 20 22 29 52 CONECT 22 21 23 53 54 CONECT 23 22 24 28 CONECT 24 23 25 55 CONECT 25 24 26 56 CONECT 26 25 27 57 CONECT 27 26 28 58 CONECT 28 27 23 59 CONECT 29 21 30 31 CONECT 30 29 CONECT 31 29 60 CONECT 32 20 33 15 CONECT 33 32 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 5 CONECT 38 5 CONECT 39 6 CONECT 40 8 CONECT 41 8 CONECT 42 8 CONECT 43 9 CONECT 44 9 CONECT 45 10 CONECT 46 10 CONECT 47 13 CONECT 48 14 CONECT 49 18 CONECT 50 19 CONECT 51 19 CONECT 52 21 CONECT 53 22 CONECT 54 22 CONECT 55 24 CONECT 56 25 CONECT 57 26 CONECT 58 27 CONECT 59 28 CONECT 60 31 MASTER 0 0 0 0 0 0 0 0 60 0 124 0 END SMILES for NP0013652 (Erinacerin L)[H]OC(=O)[C@@]([H])(N1C(=O)C2=C([H])C(O[H])=C(C(O[H])=C2C1([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C(=O)OC([H])([H])[H])\C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0013652 (Erinacerin L)InChI=1S/C25H27NO7/c1-15(9-11-22(28)33-2)8-10-17-21(27)13-18-19(23(17)29)14-26(24(18)30)20(25(31)32)12-16-6-4-3-5-7-16/h3-7,9,13,20,27,29H,8,10-12,14H2,1-2H3,(H,31,32)/b15-9+/t20-/m0/s1 3D Structure for NP0013652 (Erinacerin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C25H27NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 453.4910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 453.17875 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-{4,6-dihydroxy-5-[(3E)-6-methoxy-3-methyl-6-oxohex-3-en-1-yl]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-{4,6-dihydroxy-5-[(3E)-6-methoxy-3-methyl-6-oxohex-3-en-1-yl]-1-oxo-3H-isoindol-2-yl}-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C\C=C(/C)CCC1=C(O)C=C2C(=O)N(CC2=C1O)[C@@H](CC1=CC=CC=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H27NO7/c1-15(9-11-22(28)33-2)8-10-17-21(27)13-18-19(23(17)29)14-26(24(18)30)20(25(31)32)12-16-6-4-3-5-7-16/h3-7,9,13,20,27,29H,8,10-12,14H2,1-2H3,(H,31,32)/b15-9+/t20-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SKICNQZNRWSMIZ-ULXKQSRTSA-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 | NPA008325 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437237 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585426 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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