Showing NP-Card for Malyngamide R (NP0003363)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:38:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003363 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Malyngamide R | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (4E,7S)-N-[(4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Malyngamide R is found in Lyngbya majuscula. It was first documented in 2000 (PMID: 10924175). Based on a literature review very few articles have been published on (4E,7S)-N-[(4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003363 (Malyngamide R)Mrv1652307012117083D 87 87 0 0 0 0 999 V2000 -10.3975 0.9101 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 0.5443 -0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3978 1.8194 -0.8793 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0094 1.6827 -1.4417 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0310 0.7369 -2.6206 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6920 0.5691 -3.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6787 0.0245 -2.3211 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8898 -1.3134 -1.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7127 -1.6764 -0.7906 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5676 -0.7703 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -0.0107 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 0.8371 1.8167 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4109 0.4115 2.7101 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1501 0.7290 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 1.4266 0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 0.2763 2.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -0.5400 3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.5942 1.8101 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9189 1.8252 2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 2.6221 3.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 2.4072 4.1018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 2.2325 1.5875 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1231 1.0760 1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 0.5726 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 1.0751 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 2.0342 -0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 0.4801 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8423 0.7026 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 1.5778 -3.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 -0.2454 -3.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 -0.9890 -2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1581 -2.0368 -2.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7918 -3.3897 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 -0.5415 -1.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0390 0.0299 -0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7083 0.6375 0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 0.4936 3.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 0.3635 3.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 -1.5471 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6402 -2.7788 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3240 1.9450 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6216 0.2578 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1747 0.8133 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3874 0.1230 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1488 -0.2136 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3036 2.4837 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0261 2.3014 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 1.3412 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 2.7041 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7637 1.1734 -3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4798 -0.2161 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7586 -0.0074 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 1.5768 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 0.0066 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 0.8146 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -2.1073 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -2.7020 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -1.7886 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -0.7023 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 -0.0538 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.7851 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 1.9197 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 0.8463 3.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -0.7083 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.6293 3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -0.4595 4.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.2983 4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.5944 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.2663 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 3.5589 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 3.1453 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 2.4735 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 -0.3375 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 -0.3791 -4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1832 -3.5401 -3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 -3.7594 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7519 -3.9775 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.4074 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 0.7866 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 -0.8571 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1213 0.1380 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 1.3287 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -0.2213 4.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -0.2453 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -2.8119 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 -3.6058 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5687 -2.8982 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 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 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 23 37 1 0 0 0 0 37 38 1 0 0 0 0 8 39 1 0 0 0 0 39 40 1 0 0 0 0 34 27 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 6 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 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 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 20 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 24 73 1 0 0 0 0 30 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 1 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 M END 3D MOL for NP0003363 (Malyngamide R)RDKit 3D 87 87 0 0 0 0 0 0 0 0999 V2000 -10.3975 0.9101 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 0.5443 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3978 1.8194 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0094 1.6827 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0310 0.7369 -2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6920 0.5691 -3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 0.0245 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -1.3134 -1.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7127 -1.6764 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -0.7703 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -0.0107 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 0.8371 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.4115 2.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 0.7290 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 1.4266 0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 0.2763 2.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -0.5400 3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.5942 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 1.8252 2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 2.6221 3.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 2.4072 4.1018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 2.2325 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 1.0760 1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 0.5726 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 1.0751 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 2.0342 -0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 0.4801 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8423 0.7026 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 1.5778 -3.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 -0.2454 -3.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 -0.9890 -2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1581 -2.0368 -2.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7918 -3.3897 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 -0.5415 -1.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0390 0.0299 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 0.6375 0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 0.4936 3.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 0.3635 3.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 -1.5471 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6402 -2.7788 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3240 1.9450 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6216 0.2578 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1747 0.8133 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3874 0.1230 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1488 -0.2136 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3036 2.4837 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0261 2.3014 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 1.3412 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 2.7041 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7637 1.1734 -3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4798 -0.2161 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7586 -0.0074 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 1.5768 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 0.0066 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 0.8146 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -2.1073 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -2.7020 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -1.7886 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -0.7023 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 -0.0538 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.7851 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 1.9197 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 0.8463 3.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -0.7083 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.6293 3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -0.4595 4.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.2983 4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.5944 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.2663 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 3.5589 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 3.1453 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 2.4735 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 -0.3375 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 -0.3791 -4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1832 -3.5401 -3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 -3.7594 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7519 -3.9775 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.4074 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 0.7866 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 -0.8571 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1213 0.1380 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 1.3287 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -0.2213 4.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -0.2453 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -2.8119 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 -3.6058 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5687 -2.8982 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 23 37 1 0 37 38 1 0 8 39 1 0 39 40 1 0 34 27 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 6 9 57 1 0 9 58 1 0 10 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 0 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 20 70 1 0 22 71 1 0 22 72 1 0 24 73 1 0 30 74 1 0 33 75 1 0 33 76 1 0 33 77 1 0 34 78 1 1 35 79 1 0 35 80 1 0 36 81 1 0 38 82 1 0 38 83 1 0 38 84 1 0 40 85 1 0 40 86 1 0 40 87 1 0 M END 3D SDF for NP0003363 (Malyngamide R)Mrv1652307012117083D 87 87 0 0 0 0 999 V2000 -10.3975 0.9101 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 0.5443 -0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3978 1.8194 -0.8793 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0094 1.6827 -1.4417 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0310 0.7369 -2.6206 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6920 0.5691 -3.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6787 0.0245 -2.3211 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8898 -1.3134 -1.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7127 -1.6764 -0.7906 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5676 -0.7703 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -0.0107 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 0.8371 1.8167 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4109 0.4115 2.7101 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1501 0.7290 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 1.4266 0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 0.2763 2.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -0.5400 3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.5942 1.8101 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9189 1.8252 2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 2.6221 3.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 2.4072 4.1018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 2.2325 1.5875 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1231 1.0760 1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 0.5726 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 1.0751 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 2.0342 -0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 0.4801 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8423 0.7026 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 1.5778 -3.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 -0.2454 -3.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 -0.9890 -2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1581 -2.0368 -2.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7918 -3.3897 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 -0.5415 -1.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0390 0.0299 -0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7083 0.6375 0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 0.4936 3.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 0.3635 3.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 -1.5471 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6402 -2.7788 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3240 1.9450 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6216 0.2578 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1747 0.8133 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3874 0.1230 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1488 -0.2136 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3036 2.4837 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0261 2.3014 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 1.3412 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 2.7041 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7637 1.1734 -3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4798 -0.2161 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7586 -0.0074 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 1.5768 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 0.0066 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 0.8146 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -2.1073 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -2.7020 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -1.7886 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -0.7023 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 -0.0538 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.7851 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 1.9197 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 0.8463 3.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -0.7083 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.6293 3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -0.4595 4.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.2983 4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.5944 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.2663 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 3.5589 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 3.1453 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 2.4735 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 -0.3375 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 -0.3791 -4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1832 -3.5401 -3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 -3.7594 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7519 -3.9775 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.4074 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 0.7866 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 -0.8571 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1213 0.1380 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 1.3287 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -0.2213 4.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -0.2453 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -2.8119 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 -3.6058 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5687 -2.8982 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 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 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 23 37 1 0 0 0 0 37 38 1 0 0 0 0 8 39 1 0 0 0 0 39 40 1 0 0 0 0 34 27 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 6 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 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 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 20 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 24 73 1 0 0 0 0 30 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 1 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 M END > <DATABASE_ID> NP0003363 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])N(C(=O)C(\[H])=C(\OC([H])([H])[H])C([H])([H])C(=C(/[H])Cl)\C([H])([H])N(C(=O)C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=O)C([H])=C1OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H47ClN2O7/c1-6-7-8-9-11-14-24(38-3)15-12-10-13-16-28(35)32(2)21-23(20-31)17-25(39-4)18-29(36)33-26(22-34)27(40-5)19-30(33)37/h10,12,18-20,24,26,34H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20-,25-18+/t24-,26+/m0/s1 > <INCHI_KEY> NMCDAOMWRMOQIT-NFXWNFFPSA-N > <FORMULA> C30H47ClN2O7 > <MOLECULAR_WEIGHT> 583.16 > <EXACT_MASS> 582.3071796 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 64.4180371300981 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide > <ALOGPS_LOGP> 5.26 > <JCHEM_LOGP> 3.0892318770000005 > <ALOGPS_LOGS> -5.56 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.677046256170392 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.032994251890434 > <JCHEM_PKA_STRONGEST_BASIC> -0.7270523619087003 > <JCHEM_POLAR_SURFACE_AREA> 105.61000000000001 > <JCHEM_REFRACTIVITY> 161.36539999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.60e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003363 (Malyngamide R)RDKit 3D 87 87 0 0 0 0 0 0 0 0999 V2000 -10.3975 0.9101 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 0.5443 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3978 1.8194 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0094 1.6827 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0310 0.7369 -2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6920 0.5691 -3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 0.0245 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -1.3134 -1.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7127 -1.6764 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -0.7703 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -0.0107 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 0.8371 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.4115 2.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 0.7290 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 1.4266 0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 0.2763 2.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -0.5400 3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.5942 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 1.8252 2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 2.6221 3.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 2.4072 4.1018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 2.2325 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 1.0760 1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 0.5726 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 1.0751 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 2.0342 -0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 0.4801 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8423 0.7026 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 1.5778 -3.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 -0.2454 -3.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 -0.9890 -2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1581 -2.0368 -2.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7918 -3.3897 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 -0.5415 -1.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0390 0.0299 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 0.6375 0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 0.4936 3.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 0.3635 3.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 -1.5471 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6402 -2.7788 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3240 1.9450 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6216 0.2578 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1747 0.8133 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3874 0.1230 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1488 -0.2136 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3036 2.4837 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0261 2.3014 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 1.3412 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 2.7041 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7637 1.1734 -3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4798 -0.2161 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7586 -0.0074 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 1.5768 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 0.0066 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 0.8146 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -2.1073 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -2.7020 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -1.7886 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -0.7023 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 -0.0538 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.7851 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 1.9197 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 0.8463 3.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -0.7083 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.6293 3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -0.4595 4.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.2983 4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.5944 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.2663 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 3.5589 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 3.1453 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 2.4735 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 -0.3375 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 -0.3791 -4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1832 -3.5401 -3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 -3.7594 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7519 -3.9775 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.4074 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 0.7866 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 -0.8571 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1213 0.1380 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 1.3287 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -0.2213 4.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -0.2453 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -2.8119 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 -3.6058 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5687 -2.8982 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 23 37 1 0 37 38 1 0 8 39 1 0 39 40 1 0 34 27 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 6 9 57 1 0 9 58 1 0 10 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 0 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 20 70 1 0 22 71 1 0 22 72 1 0 24 73 1 0 30 74 1 0 33 75 1 0 33 76 1 0 33 77 1 0 34 78 1 1 35 79 1 0 35 80 1 0 36 81 1 0 38 82 1 0 38 83 1 0 38 84 1 0 40 85 1 0 40 86 1 0 40 87 1 0 M END PDB for NP0003363 (Malyngamide R)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 -10.398 0.910 0.150 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.012 0.544 -0.392 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.398 1.819 -0.879 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.009 1.683 -1.442 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.031 0.737 -2.621 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.692 0.569 -3.262 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.679 0.025 -2.321 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.890 -1.313 -1.738 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.713 -1.676 -0.791 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.568 -0.770 0.334 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.495 -0.011 0.601 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.576 0.837 1.817 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.411 0.412 2.710 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.150 0.729 2.016 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.208 1.427 0.957 0.00 0.00 O+0 HETATM 16 N UNK 0 1.080 0.276 2.506 0.00 0.00 N+0 HETATM 17 C UNK 0 1.186 -0.540 3.711 0.00 0.00 C+0 HETATM 18 C UNK 0 2.294 0.594 1.810 0.00 0.00 C+0 HETATM 19 C UNK 0 2.919 1.825 2.243 0.00 0.00 C+0 HETATM 20 C UNK 0 2.462 2.622 3.168 0.00 0.00 C+0 HETATM 21 Cl UNK 0 1.001 2.407 4.102 0.00 0.00 Cl+0 HETATM 22 C UNK 0 4.241 2.232 1.587 0.00 0.00 C+0 HETATM 23 C UNK 0 5.123 1.076 1.792 0.00 0.00 C+0 HETATM 24 C UNK 0 5.877 0.573 0.846 0.00 0.00 C+0 HETATM 25 C UNK 0 5.950 1.075 -0.497 0.00 0.00 C+0 HETATM 26 O UNK 0 5.278 2.034 -0.945 0.00 0.00 O+0 HETATM 27 N UNK 0 6.830 0.480 -1.437 0.00 0.00 N+0 HETATM 28 C UNK 0 6.842 0.703 -2.866 0.00 0.00 C+0 HETATM 29 O UNK 0 6.181 1.578 -3.455 0.00 0.00 O+0 HETATM 30 C UNK 0 7.736 -0.245 -3.488 0.00 0.00 C+0 HETATM 31 C UNK 0 8.266 -0.989 -2.551 0.00 0.00 C+0 HETATM 32 O UNK 0 9.158 -2.037 -2.664 0.00 0.00 O+0 HETATM 33 C UNK 0 8.792 -3.390 -2.778 0.00 0.00 C+0 HETATM 34 C UNK 0 7.791 -0.542 -1.178 0.00 0.00 C+0 HETATM 35 C UNK 0 9.039 0.030 -0.490 0.00 0.00 C+0 HETATM 36 O UNK 0 8.708 0.638 0.680 0.00 0.00 O+0 HETATM 37 O UNK 0 5.147 0.494 3.067 0.00 0.00 O+0 HETATM 38 C UNK 0 6.405 0.364 3.694 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.075 -1.547 -1.084 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.640 -2.779 -1.462 0.00 0.00 C+0 HETATM 41 H UNK 0 -10.324 1.945 0.550 0.00 0.00 H+0 HETATM 42 H UNK 0 -10.622 0.258 1.014 0.00 0.00 H+0 HETATM 43 H UNK 0 -11.175 0.813 -0.606 0.00 0.00 H+0 HETATM 44 H UNK 0 -8.387 0.123 0.433 0.00 0.00 H+0 HETATM 45 H UNK 0 -9.149 -0.214 -1.186 0.00 0.00 H+0 HETATM 46 H UNK 0 -8.304 2.484 0.028 0.00 0.00 H+0 HETATM 47 H UNK 0 -9.026 2.301 -1.647 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.285 1.341 -0.668 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.735 2.704 -1.821 0.00 0.00 H+0 HETATM 50 H UNK 0 -7.764 1.173 -3.369 0.00 0.00 H+0 HETATM 51 H UNK 0 -7.480 -0.216 -2.288 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.759 -0.007 -4.214 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.312 1.577 -3.596 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.698 0.007 -2.884 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.551 0.815 -1.514 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.809 -2.107 -2.543 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.948 -2.702 -0.376 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.800 -1.789 -1.375 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.422 -0.702 1.036 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.657 -0.054 -0.064 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.547 0.785 2.322 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.386 1.920 1.561 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.502 0.846 3.721 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.547 -0.708 2.805 0.00 0.00 H+0 HETATM 65 H UNK 0 1.295 -1.629 3.437 0.00 0.00 H+0 HETATM 66 H UNK 0 0.330 -0.460 4.379 0.00 0.00 H+0 HETATM 67 H UNK 0 2.116 -0.298 4.247 0.00 0.00 H+0 HETATM 68 H UNK 0 2.022 0.594 0.718 0.00 0.00 H+0 HETATM 69 H UNK 0 3.026 -0.266 1.885 0.00 0.00 H+0 HETATM 70 H UNK 0 3.017 3.559 3.435 0.00 0.00 H+0 HETATM 71 H UNK 0 4.616 3.145 2.113 0.00 0.00 H+0 HETATM 72 H UNK 0 3.940 2.474 0.574 0.00 0.00 H+0 HETATM 73 H UNK 0 6.447 -0.338 1.152 0.00 0.00 H+0 HETATM 74 H UNK 0 7.977 -0.379 -4.543 0.00 0.00 H+0 HETATM 75 H UNK 0 8.183 -3.540 -3.672 0.00 0.00 H+0 HETATM 76 H UNK 0 8.297 -3.759 -1.832 0.00 0.00 H+0 HETATM 77 H UNK 0 9.752 -3.978 -2.812 0.00 0.00 H+0 HETATM 78 H UNK 0 7.446 -1.407 -0.622 0.00 0.00 H+0 HETATM 79 H UNK 0 9.514 0.787 -1.163 0.00 0.00 H+0 HETATM 80 H UNK 0 9.713 -0.857 -0.363 0.00 0.00 H+0 HETATM 81 H UNK 0 9.121 0.138 1.451 0.00 0.00 H+0 HETATM 82 H UNK 0 6.925 1.329 3.848 0.00 0.00 H+0 HETATM 83 H UNK 0 6.308 -0.221 4.656 0.00 0.00 H+0 HETATM 84 H UNK 0 7.117 -0.245 3.069 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.861 -2.812 -2.559 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.906 -3.606 -1.293 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.569 -2.898 -0.876 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 46 47 CONECT 4 3 5 48 49 CONECT 5 4 6 50 51 CONECT 6 5 7 52 53 CONECT 7 6 8 54 55 CONECT 8 7 9 39 56 CONECT 9 8 10 57 58 CONECT 10 9 11 59 CONECT 11 10 12 60 CONECT 12 11 13 61 62 CONECT 13 12 14 63 64 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 65 66 67 CONECT 18 16 19 68 69 CONECT 19 18 20 22 CONECT 20 19 21 70 CONECT 21 20 CONECT 22 19 23 71 72 CONECT 23 22 24 37 CONECT 24 23 25 73 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 34 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 74 CONECT 31 30 32 34 CONECT 32 31 33 CONECT 33 32 75 76 77 CONECT 34 31 35 27 78 CONECT 35 34 36 79 80 CONECT 36 35 81 CONECT 37 23 38 CONECT 38 37 82 83 84 CONECT 39 8 40 CONECT 40 39 85 86 87 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 3 CONECT 47 3 CONECT 48 4 CONECT 49 4 CONECT 50 5 CONECT 51 5 CONECT 52 6 CONECT 53 6 CONECT 54 7 CONECT 55 7 CONECT 56 8 CONECT 57 9 CONECT 58 9 CONECT 59 10 CONECT 60 11 CONECT 61 12 CONECT 62 12 CONECT 63 13 CONECT 64 13 CONECT 65 17 CONECT 66 17 CONECT 67 17 CONECT 68 18 CONECT 69 18 CONECT 70 20 CONECT 71 22 CONECT 72 22 CONECT 73 24 CONECT 74 30 CONECT 75 33 CONECT 76 33 CONECT 77 33 CONECT 78 34 CONECT 79 35 CONECT 80 35 CONECT 81 36 CONECT 82 38 CONECT 83 38 CONECT 84 38 CONECT 85 40 CONECT 86 40 CONECT 87 40 MASTER 0 0 0 0 0 0 0 0 87 0 174 0 END SMILES for NP0003363 (Malyngamide R)[H]OC([H])([H])[C@@]1([H])N(C(=O)C(\[H])=C(\OC([H])([H])[H])C([H])([H])C(=C(/[H])Cl)\C([H])([H])N(C(=O)C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=O)C([H])=C1OC([H])([H])[H] INCHI for NP0003363 (Malyngamide R)InChI=1S/C30H47ClN2O7/c1-6-7-8-9-11-14-24(38-3)15-12-10-13-16-28(35)32(2)21-23(20-31)17-25(39-4)18-29(36)33-26(22-34)27(40-5)19-30(33)37/h10,12,18-20,24,26,34H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20-,25-18+/t24-,26+/m0/s1 3D Structure for NP0003363 (Malyngamide R) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H47ClN2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 583.1600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 582.30718 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1[C@H](CO)C(OC)=CC1=O)=C/Cl)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H47ClN2O7/c1-6-7-8-9-11-14-24(38-3)15-12-10-13-16-28(35)32(2)21-23(20-31)17-25(39-4)18-29(36)33-26(22-34)27(40-5)19-30(33)37/h10,12,18-20,24,26,34H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20-,25-18+/t24-,26+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NMCDAOMWRMOQIT-NFXWNFFPSA-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 n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty amides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | N-acyl amines | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteromonocyclic 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 | NPA008410 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10242628 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21606577 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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