Showing NP-Card for [b-MePro] destruxin E chlorohydrin (NP0006669)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:37:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [b-MePro] destruxin E chlorohydrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (3S,6S,9S,21S,21aS)-3-(butan-2-yl)-16-[(2S)-3-chloro-2-hydroxypropyl]-1,10-dihydroxy-5,8,9,21-tetramethyl-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. [b-MePro] destruxin E chlorohydrin is found in Beauveria felina. It was first documented in 2006 (PMID: 17136888). Based on a literature review very few articles have been published on (3S,6S,9S,21S,21aS)-3-(butan-2-yl)-16-[(2S)-3-chloro-2-hydroxypropyl]-1,10-dihydroxy-5,8,9,21-tetramethyl-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006669 ([b-MePro] destruxin E chlorohydrin)Mrv1652307012119063D 94 95 0 0 0 0 999 V2000 -0.2534 -3.0558 3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 -2.3878 1.6319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1040 -2.4456 1.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6187 -3.8591 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -1.5413 -0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5921 -1.7635 -1.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.3045 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -0.5159 -2.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -1.5542 -1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3926 -3.0167 -1.3682 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4885 -3.4712 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -3.0802 -2.8491 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5483 -1.8877 -3.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0351 -0.9261 -2.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 0.4126 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 1.1172 -2.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 1.0898 -0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8641 0.2160 0.1195 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4045 0.7709 1.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2283 -0.2841 1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 1.9602 1.2918 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5825 3.3710 0.5838 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 1.3483 0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 2.5691 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 2.9966 1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 3.4708 -0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3555 3.6194 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1869 2.3855 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 2.2203 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 1.4251 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 2.9463 1.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5865 3.8690 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.1541 1.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 2.8738 2.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 0.8802 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 0.0510 2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 0.1960 0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3023 0.8145 -1.2689 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1281 2.0737 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 0.8619 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.2082 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 -2.1516 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -1.8179 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 -2.7669 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -3.9550 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -2.3493 3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -3.4015 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -3.0400 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -1.3656 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -2.0427 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -4.5171 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -4.1165 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -3.9174 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -0.5108 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -2.4412 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -1.2398 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -3.6389 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 -2.9480 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -4.5637 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 -3.3255 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 -3.0215 -3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -4.0342 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -1.4460 -4.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -2.1943 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 2.0077 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 -0.7534 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 -0.1405 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 0.9196 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -0.0907 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1735 1.6313 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 2.1831 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 3.0751 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 4.4529 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 3.8240 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 4.4857 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 1.5171 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 3.6928 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 4.0927 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 4.8794 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 3.4349 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 3.6241 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 3.3775 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 2.1556 3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 0.1352 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 0.0664 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 2.4443 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 2.8800 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 1.9000 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 0.9939 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.0463 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 1.7491 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -3.1053 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 -2.2563 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 -1.7161 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 5 1 0 0 0 0 14 9 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 1 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 1 0 0 0 6 55 1 0 0 0 0 9 56 1 1 0 0 0 10 57 1 6 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 17 65 1 6 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 19 68 1 1 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 31 77 1 1 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 37 84 1 1 0 0 0 38 85 1 6 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 M END 3D MOL for NP0006669 ([b-MePro] destruxin E chlorohydrin)RDKit 3D 94 95 0 0 0 0 0 0 0 0999 V2000 -0.2534 -3.0558 3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 -2.3878 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -2.4456 1.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6187 -3.8591 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -1.5413 -0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5921 -1.7635 -1.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.3045 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -0.5159 -2.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -1.5542 -1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3926 -3.0167 -1.3682 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4885 -3.4712 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -3.0802 -2.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -1.8877 -3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 -0.9261 -2.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 0.4126 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 1.1172 -2.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 1.0898 -0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8641 0.2160 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4045 0.7709 1.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2283 -0.2841 1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 1.9602 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 3.3710 0.5838 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 1.3483 0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 2.5691 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 2.9966 1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 3.4708 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 3.6194 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 2.3855 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 2.2203 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 1.4251 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 2.9463 1.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5865 3.8690 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.1541 1.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 2.8738 2.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 0.8802 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 0.0510 2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 0.1960 0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3023 0.8145 -1.2689 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1281 2.0737 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 0.8619 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.2082 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 -2.1516 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -1.8179 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 -2.7669 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -3.9550 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -2.3493 3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -3.4015 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -3.0400 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -1.3656 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -2.0427 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -4.5171 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -4.1165 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -3.9174 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -0.5108 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -2.4412 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -1.2398 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -3.6389 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 -2.9480 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -4.5637 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 -3.3255 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 -3.0215 -3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -4.0342 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -1.4460 -4.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -2.1943 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 2.0077 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 -0.7534 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 -0.1405 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 0.9196 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -0.0907 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1735 1.6313 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 2.1831 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 3.0751 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 4.4529 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 3.8240 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 4.4857 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 1.5171 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 3.6928 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 4.0927 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 4.8794 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 3.4349 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 3.6241 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 3.3775 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 2.1556 3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 0.1352 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 0.0664 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 2.4443 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 2.8800 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 1.9000 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 0.9939 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.0463 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 1.7491 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -3.1053 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 -2.2563 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 -1.7161 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 17 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 37 41 1 0 41 42 1 0 41 43 1 0 43 44 2 0 43 5 1 0 14 9 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 1 4 51 1 0 4 52 1 0 4 53 1 0 5 54 1 1 6 55 1 0 9 56 1 1 10 57 1 6 11 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 17 65 1 6 18 66 1 0 18 67 1 0 19 68 1 1 20 69 1 0 21 70 1 0 21 71 1 0 26 72 1 0 26 73 1 0 27 74 1 0 27 75 1 0 28 76 1 0 31 77 1 1 32 78 1 0 32 79 1 0 32 80 1 0 34 81 1 0 34 82 1 0 34 83 1 0 37 84 1 1 38 85 1 6 39 86 1 0 39 87 1 0 39 88 1 0 40 89 1 0 40 90 1 0 40 91 1 0 42 92 1 0 42 93 1 0 42 94 1 0 M END 3D SDF for NP0006669 ([b-MePro] destruxin E chlorohydrin)Mrv1652307012119063D 94 95 0 0 0 0 999 V2000 -0.2534 -3.0558 3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 -2.3878 1.6319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1040 -2.4456 1.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6187 -3.8591 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -1.5413 -0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5921 -1.7635 -1.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.3045 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -0.5159 -2.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -1.5542 -1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3926 -3.0167 -1.3682 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4885 -3.4712 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -3.0802 -2.8491 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5483 -1.8877 -3.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0351 -0.9261 -2.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 0.4126 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 1.1172 -2.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 1.0898 -0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8641 0.2160 0.1195 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4045 0.7709 1.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2283 -0.2841 1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 1.9602 1.2918 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5825 3.3710 0.5838 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 1.3483 0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 2.5691 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 2.9966 1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 3.4708 -0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3555 3.6194 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1869 2.3855 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 2.2203 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 1.4251 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 2.9463 1.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5865 3.8690 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.1541 1.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 2.8738 2.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 0.8802 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 0.0510 2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 0.1960 0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3023 0.8145 -1.2689 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1281 2.0737 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 0.8619 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.2082 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 -2.1516 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -1.8179 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 -2.7669 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -3.9550 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -2.3493 3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -3.4015 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -3.0400 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -1.3656 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -2.0427 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -4.5171 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -4.1165 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -3.9174 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -0.5108 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -2.4412 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -1.2398 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -3.6389 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 -2.9480 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -4.5637 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 -3.3255 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 -3.0215 -3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -4.0342 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -1.4460 -4.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -2.1943 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 2.0077 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 -0.7534 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 -0.1405 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 0.9196 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -0.0907 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1735 1.6313 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 2.1831 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 3.0751 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 4.4529 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 3.8240 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 4.4857 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 1.5171 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 3.6928 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 4.0927 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 4.8794 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 3.4349 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 3.6241 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 3.3775 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 2.1556 3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 0.1352 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 0.0664 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 2.4443 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 2.8800 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 1.9000 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 0.9939 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.0463 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 1.7491 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -3.1053 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 -2.2563 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 -1.7161 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 5 1 0 0 0 0 14 9 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 1 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 1 0 0 0 6 55 1 0 0 0 0 9 56 1 1 0 0 0 10 57 1 6 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 17 65 1 6 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 19 68 1 1 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 31 77 1 1 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 37 84 1 1 0 0 0 38 85 1 6 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 M END > <DATABASE_ID> NP0006669 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])Cl)C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H50ClN5O8/c1-9-17(4)23-29(42)35(8)24(16(2)3)30(43)34(7)19(6)26(39)32-12-10-22(38)44-21(14-20(37)15-31)28(41)36-13-11-18(5)25(36)27(40)33-23/h16-21,23-25,37H,9-15H2,1-8H3,(H,32,39)(H,33,40)/t17-,18+,19+,20+,21-,23+,24+,25+/m1/s1 > <INCHI_KEY> QWYNOTGFLNERCP-IRDIRMKXSA-N > <FORMULA> C30H50ClN5O8 > <MOLECULAR_WEIGHT> 644.21 > <EXACT_MASS> 643.3347913 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 66.23373867650628 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6S,9S,16R,21S,21aS)-3-[(2R)-butan-2-yl]-16-[(2S)-3-chloro-2-hydroxypropyl]-5,8,9,21-tetramethyl-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone > <ALOGPS_LOGP> 1.78 > <JCHEM_LOGP> 0.22015144333333284 > <ALOGPS_LOGS> -3.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.207703789572733 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.452735759972494 > <JCHEM_PKA_STRONGEST_BASIC> -2.6340721400545895 > <JCHEM_POLAR_SURFACE_AREA> 165.66 > <JCHEM_REFRACTIVITY> 162.00900000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.48e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6S,9S,16R,21S,21aS)-3-[(2R)-butan-2-yl]-16-[(2S)-3-chloro-2-hydroxypropyl]-6-isopropyl-5,8,9,21-tetramethyl-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006669 ([b-MePro] destruxin E chlorohydrin)RDKit 3D 94 95 0 0 0 0 0 0 0 0999 V2000 -0.2534 -3.0558 3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 -2.3878 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -2.4456 1.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6187 -3.8591 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -1.5413 -0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5921 -1.7635 -1.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.3045 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -0.5159 -2.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -1.5542 -1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3926 -3.0167 -1.3682 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4885 -3.4712 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -3.0802 -2.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -1.8877 -3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 -0.9261 -2.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 0.4126 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 1.1172 -2.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 1.0898 -0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8641 0.2160 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4045 0.7709 1.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2283 -0.2841 1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 1.9602 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 3.3710 0.5838 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 1.3483 0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 2.5691 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 2.9966 1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 3.4708 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 3.6194 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 2.3855 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 2.2203 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 1.4251 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 2.9463 1.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5865 3.8690 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.1541 1.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 2.8738 2.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 0.8802 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 0.0510 2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 0.1960 0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3023 0.8145 -1.2689 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1281 2.0737 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 0.8619 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.2082 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 -2.1516 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -1.8179 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 -2.7669 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -3.9550 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -2.3493 3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -3.4015 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -3.0400 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -1.3656 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -2.0427 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -4.5171 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -4.1165 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -3.9174 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -0.5108 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -2.4412 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -1.2398 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -3.6389 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 -2.9480 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -4.5637 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 -3.3255 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 -3.0215 -3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -4.0342 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -1.4460 -4.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -2.1943 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 2.0077 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 -0.7534 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 -0.1405 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 0.9196 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -0.0907 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1735 1.6313 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 2.1831 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 3.0751 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 4.4529 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 3.8240 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 4.4857 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 1.5171 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 3.6928 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 4.0927 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 4.8794 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 3.4349 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 3.6241 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 3.3775 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 2.1556 3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 0.1352 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 0.0664 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 2.4443 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 2.8800 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 1.9000 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 0.9939 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.0463 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 1.7491 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -3.1053 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 -2.2563 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 -1.7161 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 17 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 37 41 1 0 41 42 1 0 41 43 1 0 43 44 2 0 43 5 1 0 14 9 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 1 4 51 1 0 4 52 1 0 4 53 1 0 5 54 1 1 6 55 1 0 9 56 1 1 10 57 1 6 11 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 17 65 1 6 18 66 1 0 18 67 1 0 19 68 1 1 20 69 1 0 21 70 1 0 21 71 1 0 26 72 1 0 26 73 1 0 27 74 1 0 27 75 1 0 28 76 1 0 31 77 1 1 32 78 1 0 32 79 1 0 32 80 1 0 34 81 1 0 34 82 1 0 34 83 1 0 37 84 1 1 38 85 1 6 39 86 1 0 39 87 1 0 39 88 1 0 40 89 1 0 40 90 1 0 40 91 1 0 42 92 1 0 42 93 1 0 42 94 1 0 M END PDB for NP0006669 ([b-MePro] destruxin E chlorohydrin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -0.253 -3.056 3.016 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.255 -2.388 1.632 0.00 0.00 C+0 HETATM 3 C UNK 0 1.104 -2.446 1.055 0.00 0.00 C+0 HETATM 4 C UNK 0 1.619 -3.859 0.862 0.00 0.00 C+0 HETATM 5 C UNK 0 1.396 -1.541 -0.116 0.00 0.00 C+0 HETATM 6 N UNK 0 0.592 -1.764 -1.290 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.634 -1.305 -1.722 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.625 -0.516 -2.757 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.007 -1.554 -1.210 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.393 -3.017 -1.368 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.489 -3.471 -0.485 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.681 -3.080 -2.849 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.548 -1.888 -3.029 0.00 0.00 C+0 HETATM 14 N UNK 0 -3.035 -0.926 -2.033 0.00 0.00 N+0 HETATM 15 C UNK 0 -3.469 0.413 -1.913 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.472 1.117 -2.990 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.925 1.090 -0.649 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.864 0.216 0.120 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.404 0.771 1.395 0.00 0.00 C+0 HETATM 20 O UNK 0 -6.228 -0.284 1.997 0.00 0.00 O+0 HETATM 21 C UNK 0 -6.309 1.960 1.292 0.00 0.00 C+0 HETATM 22 Cl UNK 0 -5.582 3.371 0.584 0.00 0.00 Cl+0 HETATM 23 O UNK 0 -2.820 1.348 0.190 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.280 2.569 0.481 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.085 2.997 1.662 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.887 3.471 -0.635 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.356 3.619 -0.471 0.00 0.00 C+0 HETATM 28 N UNK 0 0.187 2.385 0.060 0.00 0.00 N+0 HETATM 29 C UNK 0 1.040 2.220 1.144 0.00 0.00 C+0 HETATM 30 O UNK 0 0.681 1.425 2.072 0.00 0.00 O+0 HETATM 31 C UNK 0 2.328 2.946 1.217 0.00 0.00 C+0 HETATM 32 C UNK 0 2.587 3.869 0.060 0.00 0.00 C+0 HETATM 33 N UNK 0 3.467 2.154 1.630 0.00 0.00 N+0 HETATM 34 C UNK 0 4.293 2.874 2.665 0.00 0.00 C+0 HETATM 35 C UNK 0 3.895 0.880 1.258 0.00 0.00 C+0 HETATM 36 O UNK 0 3.897 0.051 2.288 0.00 0.00 O+0 HETATM 37 C UNK 0 4.342 0.196 0.074 0.00 0.00 C+0 HETATM 38 C UNK 0 4.302 0.815 -1.269 0.00 0.00 C+0 HETATM 39 C UNK 0 5.128 2.074 -1.363 0.00 0.00 C+0 HETATM 40 C UNK 0 2.997 0.862 -1.979 0.00 0.00 C+0 HETATM 41 N UNK 0 3.991 -1.208 -0.004 0.00 0.00 N+0 HETATM 42 C UNK 0 5.039 -2.152 0.487 0.00 0.00 C+0 HETATM 43 C UNK 0 2.847 -1.818 -0.471 0.00 0.00 C+0 HETATM 44 O UNK 0 2.951 -2.767 -1.335 0.00 0.00 O+0 HETATM 45 H UNK 0 -0.899 -3.955 3.034 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.621 -2.349 3.790 0.00 0.00 H+0 HETATM 47 H UNK 0 0.774 -3.401 3.216 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.911 -3.040 1.025 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.648 -1.366 1.696 0.00 0.00 H+0 HETATM 50 H UNK 0 1.790 -2.043 1.881 0.00 0.00 H+0 HETATM 51 H UNK 0 1.033 -4.517 1.521 0.00 0.00 H+0 HETATM 52 H UNK 0 1.399 -4.117 -0.216 0.00 0.00 H+0 HETATM 53 H UNK 0 2.712 -3.917 1.017 0.00 0.00 H+0 HETATM 54 H UNK 0 1.323 -0.511 0.301 0.00 0.00 H+0 HETATM 55 H UNK 0 1.077 -2.441 -2.014 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.122 -1.240 -0.187 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.490 -3.639 -1.202 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.432 -2.948 0.484 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.379 -4.564 -0.213 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.485 -3.325 -0.948 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.719 -3.022 -3.402 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.171 -4.034 -3.093 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.455 -1.446 -4.060 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.583 -2.194 -2.857 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.447 2.008 -0.953 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.349 -0.753 0.425 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.709 -0.141 -0.555 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.590 0.920 2.124 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.341 -0.091 2.945 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.173 1.631 0.655 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.758 2.183 2.314 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.126 3.075 -1.623 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.366 4.453 -0.444 0.00 0.00 H+0 HETATM 74 H UNK 0 0.094 3.824 -1.458 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.213 4.486 0.166 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.146 1.517 -0.473 0.00 0.00 H+0 HETATM 77 H UNK 0 2.087 3.693 2.068 0.00 0.00 H+0 HETATM 78 H UNK 0 3.696 4.093 0.084 0.00 0.00 H+0 HETATM 79 H UNK 0 2.133 4.879 0.195 0.00 0.00 H+0 HETATM 80 H UNK 0 2.378 3.435 -0.915 0.00 0.00 H+0 HETATM 81 H UNK 0 3.697 3.624 3.200 0.00 0.00 H+0 HETATM 82 H UNK 0 5.147 3.377 2.207 0.00 0.00 H+0 HETATM 83 H UNK 0 4.617 2.156 3.452 0.00 0.00 H+0 HETATM 84 H UNK 0 5.511 0.135 0.225 0.00 0.00 H+0 HETATM 85 H UNK 0 4.903 0.066 -1.913 0.00 0.00 H+0 HETATM 86 H UNK 0 5.384 2.444 -0.332 0.00 0.00 H+0 HETATM 87 H UNK 0 4.510 2.880 -1.841 0.00 0.00 H+0 HETATM 88 H UNK 0 6.030 1.900 -1.949 0.00 0.00 H+0 HETATM 89 H UNK 0 2.128 0.994 -1.314 0.00 0.00 H+0 HETATM 90 H UNK 0 2.769 -0.046 -2.602 0.00 0.00 H+0 HETATM 91 H UNK 0 2.950 1.749 -2.683 0.00 0.00 H+0 HETATM 92 H UNK 0 5.005 -3.105 -0.037 0.00 0.00 H+0 HETATM 93 H UNK 0 4.863 -2.256 1.577 0.00 0.00 H+0 HETATM 94 H UNK 0 6.037 -1.716 0.378 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 49 CONECT 3 2 4 5 50 CONECT 4 3 51 52 53 CONECT 5 3 6 43 54 CONECT 6 5 7 55 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 56 CONECT 10 9 11 12 57 CONECT 11 10 58 59 60 CONECT 12 10 13 61 62 CONECT 13 12 14 63 64 CONECT 14 13 15 9 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 23 65 CONECT 18 17 19 66 67 CONECT 19 18 20 21 68 CONECT 20 19 69 CONECT 21 19 22 70 71 CONECT 22 21 CONECT 23 17 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 72 73 CONECT 27 26 28 74 75 CONECT 28 27 29 76 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 77 CONECT 32 31 78 79 80 CONECT 33 31 34 35 CONECT 34 33 81 82 83 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 41 84 CONECT 38 37 39 40 85 CONECT 39 38 86 87 88 CONECT 40 38 89 90 91 CONECT 41 37 42 43 CONECT 42 41 92 93 94 CONECT 43 41 44 5 CONECT 44 43 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 3 CONECT 51 4 CONECT 52 4 CONECT 53 4 CONECT 54 5 CONECT 55 6 CONECT 56 9 CONECT 57 10 CONECT 58 11 CONECT 59 11 CONECT 60 11 CONECT 61 12 CONECT 62 12 CONECT 63 13 CONECT 64 13 CONECT 65 17 CONECT 66 18 CONECT 67 18 CONECT 68 19 CONECT 69 20 CONECT 70 21 CONECT 71 21 CONECT 72 26 CONECT 73 26 CONECT 74 27 CONECT 75 27 CONECT 76 28 CONECT 77 31 CONECT 78 32 CONECT 79 32 CONECT 80 32 CONECT 81 34 CONECT 82 34 CONECT 83 34 CONECT 84 37 CONECT 85 38 CONECT 86 39 CONECT 87 39 CONECT 88 39 CONECT 89 40 CONECT 90 40 CONECT 91 40 CONECT 92 42 CONECT 93 42 CONECT 94 42 MASTER 0 0 0 0 0 0 0 0 94 0 190 0 END SMILES for NP0006669 ([b-MePro] destruxin E chlorohydrin)[H]O[C@]([H])(C([H])([H])Cl)C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0006669 ([b-MePro] destruxin E chlorohydrin)InChI=1S/C30H50ClN5O8/c1-9-17(4)23-29(42)35(8)24(16(2)3)30(43)34(7)19(6)26(39)32-12-10-22(38)44-21(14-20(37)15-31)28(41)36-13-11-18(5)25(36)27(40)33-23/h16-21,23-25,37H,9-15H2,1-8H3,(H,32,39)(H,33,40)/t17-,18+,19+,20+,21-,23+,24+,25+/m1/s1 3D Structure for NP0006669 ([b-MePro] destruxin E chlorohydrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H50ClN5O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 644.2100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 643.33479 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6S,9S,16R,21S,21aS)-3-[(2R)-butan-2-yl]-16-[(2S)-3-chloro-2-hydroxypropyl]-5,8,9,21-tetramethyl-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6S,9S,16R,21S,21aS)-3-[(2R)-butan-2-yl]-16-[(2S)-3-chloro-2-hydroxypropyl]-6-isopropyl-5,8,9,21-tetramethyl-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)[C@@H]1NC(=O)[C@@H]2[C@@H](C)CCN2C(=O)C(C[C@H](O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H50ClN5O8/c1-9-17(4)23-29(42)35(8)24(16(2)3)30(43)34(7)19(6)26(39)32-12-10-22(38)44-21(14-20(37)15-31)28(41)36-13-11-18(5)25(36)27(40)33-23/h16-21,23-25,37H,9-15H2,1-8H3,(H,32,39)(H,33,40)/t17?,18-,19-,20-,21?,23-,24-,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QWYNOTGFLNERCP-IRDIRMKXSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA018994 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10481537 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21778739 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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