Showing NP-Card for Resinacein M (NP0017709)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:22:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017709 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Resinacein M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Resinacein M is found in Ganoderma resinaceum. It was first documented in 2018 (PMID: 29490285). Based on a literature review very few articles have been published on (5E)-6-[(2S,5S,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxohept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017709 (Resinacein M)Mrv1652307042107273D 80 83 0 0 0 0 999 V2000 3.4500 -2.2823 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -0.8575 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -0.0029 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -0.3214 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 -1.5260 -0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 0.7582 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9140 1.9585 -0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 0.4226 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2418 -0.9177 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 1.4936 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1406 2.1890 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1613 1.7438 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -0.3356 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9916 1.2101 1.0348 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5639 1.5010 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 2.5792 1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 0.2804 1.1895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4713 -0.4379 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 0.4914 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 -0.6054 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -1.8332 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -2.9112 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -1.9349 0.2390 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7101 -0.5415 0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6920 0.1282 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -0.4362 -0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0163 0.2899 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -1.6552 -1.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9540 -2.0924 0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1160 -1.0880 0.0414 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9801 -1.3340 -1.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 0.3340 -0.0302 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2316 1.0260 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1780 1.0916 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 0.4055 0.1609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6227 1.8034 0.1927 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1579 1.7993 0.5604 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5026 2.7834 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -2.6396 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -2.9483 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -2.4309 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 1.0704 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 0.7968 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9281 2.0343 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 0.3471 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 -1.7132 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9561 -1.1486 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 -0.8977 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1116 1.0070 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 -0.6403 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 1.6312 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 1.5817 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -0.1311 3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 0.0372 2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -1.5001 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -2.5540 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -2.3917 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 1.2209 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 -0.2851 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 0.0100 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.9211 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -0.4505 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 0.9135 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -2.4691 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -1.3461 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -3.0916 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -1.9920 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6865 -1.3304 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2864 -2.2648 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 2.1125 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2769 0.6293 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 0.8236 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 1.3287 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 0.5525 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 2.0733 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -0.0186 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 2.3382 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 2.3755 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 2.1615 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 3.1015 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 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 1 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 20 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 24 13 1 0 0 0 0 35 26 1 0 0 0 0 24 17 1 0 0 0 0 37 19 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 6 43 1 6 0 0 0 7 44 1 0 0 0 0 8 45 1 1 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 1 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 1 0 0 0 31 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 1 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 1 0 0 0 38 80 1 0 0 0 0 M END 3D MOL for NP0017709 (Resinacein M)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 3.4500 -2.2823 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -0.8575 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -0.0029 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -0.3214 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 -1.5260 -0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 0.7582 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9140 1.9585 -0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 0.4226 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2418 -0.9177 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 1.4936 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1406 2.1890 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1613 1.7438 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -0.3356 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9916 1.2101 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 1.5010 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 2.5792 1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 0.2804 1.1895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4713 -0.4379 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 0.4914 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 -0.6054 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -1.8332 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -2.9112 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -1.9349 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -0.5415 0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6920 0.1282 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -0.4362 -0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0163 0.2899 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -1.6552 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 -2.0924 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1160 -1.0880 0.0414 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9801 -1.3340 -1.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 0.3340 -0.0302 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2316 1.0260 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1780 1.0916 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 0.4055 0.1609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6227 1.8034 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 1.7993 0.5604 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5026 2.7834 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -2.6396 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -2.9483 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -2.4309 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 1.0704 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 0.7968 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9281 2.0343 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 0.3471 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 -1.7132 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9561 -1.1486 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 -0.8977 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1116 1.0070 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 -0.6403 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 1.6312 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 1.5817 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -0.1311 3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 0.0372 2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -1.5001 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -2.5540 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -2.3917 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 1.2209 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 -0.2851 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 0.0100 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.9211 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -0.4505 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 0.9135 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -2.4691 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -1.3461 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -3.0916 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -1.9920 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6865 -1.3304 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2864 -2.2648 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 2.1125 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2769 0.6293 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 0.8236 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 1.3287 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 0.5525 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 2.0733 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -0.0186 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 2.3382 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 2.3755 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 2.1615 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 3.1015 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 6 20 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 1 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 24 13 1 0 35 26 1 0 24 17 1 0 37 19 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 6 43 1 6 7 44 1 0 8 45 1 1 9 46 1 0 9 47 1 0 9 48 1 0 12 49 1 0 13 50 1 1 14 51 1 0 14 52 1 0 18 53 1 0 18 54 1 0 18 55 1 0 23 56 1 0 23 57 1 0 25 58 1 0 25 59 1 0 25 60 1 0 27 61 1 0 27 62 1 0 27 63 1 0 28 64 1 0 28 65 1 0 29 66 1 0 29 67 1 0 30 68 1 1 31 69 1 0 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 35 76 1 1 36 77 1 0 36 78 1 0 37 79 1 1 38 80 1 0 M END 3D SDF for NP0017709 (Resinacein M)Mrv1652307042107273D 80 83 0 0 0 0 999 V2000 3.4500 -2.2823 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -0.8575 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -0.0029 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -0.3214 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 -1.5260 -0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 0.7582 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9140 1.9585 -0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 0.4226 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2418 -0.9177 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 1.4936 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1406 2.1890 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1613 1.7438 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -0.3356 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9916 1.2101 1.0348 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5639 1.5010 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 2.5792 1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 0.2804 1.1895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4713 -0.4379 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 0.4914 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 -0.6054 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -1.8332 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -2.9112 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -1.9349 0.2390 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7101 -0.5415 0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6920 0.1282 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -0.4362 -0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0163 0.2899 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -1.6552 -1.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9540 -2.0924 0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1160 -1.0880 0.0414 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9801 -1.3340 -1.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 0.3340 -0.0302 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2316 1.0260 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1780 1.0916 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 0.4055 0.1609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6227 1.8034 0.1927 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1579 1.7993 0.5604 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5026 2.7834 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -2.6396 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -2.9483 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -2.4309 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 1.0704 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 0.7968 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9281 2.0343 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 0.3471 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 -1.7132 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9561 -1.1486 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 -0.8977 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1116 1.0070 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 -0.6403 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 1.6312 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 1.5817 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -0.1311 3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 0.0372 2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -1.5001 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -2.5540 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -2.3917 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 1.2209 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 -0.2851 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 0.0100 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.9211 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -0.4505 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 0.9135 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -2.4691 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -1.3461 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -3.0916 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -1.9920 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6865 -1.3304 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2864 -2.2648 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 2.1125 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2769 0.6293 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 0.8236 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 1.3287 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 0.5525 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 2.0733 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -0.0186 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 2.3382 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 2.3755 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 2.1615 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 3.1015 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 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 1 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 20 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 24 13 1 0 0 0 0 35 26 1 0 0 0 0 24 17 1 0 0 0 0 37 19 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 6 43 1 6 0 0 0 7 44 1 0 0 0 0 8 45 1 1 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 1 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 1 0 0 0 31 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 1 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 1 0 0 0 38 80 1 0 0 0 0 M END > <DATABASE_ID> NP0017709 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H42O8/c1-14(10-18(32)25(36)15(2)26(37)38)16-11-22(35)30(7)24-17(31)12-20-27(3,4)21(34)8-9-28(20,5)23(24)19(33)13-29(16,30)6/h10,15-17,20-21,25,31,34,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10+/t15-,16-,17+,20+,21+,25+,28+,29-,30+/m1/s1 > <INCHI_KEY> RRZCIJOEXYRBDW-XYTNWHGLSA-N > <FORMULA> C30H42O8 > <MOLECULAR_WEIGHT> 530.658 > <EXACT_MASS> 530.287968312 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 57.68075452319516 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,5E)-6-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxohept-5-enoic acid > <ALOGPS_LOGP> 2.94 > <JCHEM_LOGP> 2.542389108666667 > <ALOGPS_LOGS> -4.12 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.172416487142463 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.14067646528481 > <JCHEM_PKA_STRONGEST_BASIC> -0.8070100535944998 > <JCHEM_POLAR_SURFACE_AREA> 149.19999999999996 > <JCHEM_REFRACTIVITY> 141.09420000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.07e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,5E)-6-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxohept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017709 (Resinacein M)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 3.4500 -2.2823 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -0.8575 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -0.0029 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -0.3214 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 -1.5260 -0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 0.7582 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9140 1.9585 -0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 0.4226 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2418 -0.9177 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 1.4936 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1406 2.1890 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1613 1.7438 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -0.3356 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9916 1.2101 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 1.5010 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 2.5792 1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 0.2804 1.1895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4713 -0.4379 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 0.4914 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 -0.6054 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -1.8332 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -2.9112 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -1.9349 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -0.5415 0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6920 0.1282 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -0.4362 -0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0163 0.2899 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -1.6552 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 -2.0924 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1160 -1.0880 0.0414 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9801 -1.3340 -1.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 0.3340 -0.0302 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2316 1.0260 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1780 1.0916 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 0.4055 0.1609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6227 1.8034 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 1.7993 0.5604 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5026 2.7834 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -2.6396 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -2.9483 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -2.4309 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 1.0704 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 0.7968 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9281 2.0343 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 0.3471 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 -1.7132 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9561 -1.1486 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 -0.8977 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1116 1.0070 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 -0.6403 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 1.6312 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 1.5817 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -0.1311 3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 0.0372 2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -1.5001 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -2.5540 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -2.3917 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 1.2209 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 -0.2851 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 0.0100 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.9211 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -0.4505 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 0.9135 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -2.4691 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -1.3461 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -3.0916 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -1.9920 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6865 -1.3304 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2864 -2.2648 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 2.1125 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2769 0.6293 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 0.8236 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 1.3287 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 0.5525 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 2.0733 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -0.0186 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 2.3382 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 2.3755 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 2.1615 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 3.1015 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 6 20 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 1 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 24 13 1 0 35 26 1 0 24 17 1 0 37 19 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 6 43 1 6 7 44 1 0 8 45 1 1 9 46 1 0 9 47 1 0 9 48 1 0 12 49 1 0 13 50 1 1 14 51 1 0 14 52 1 0 18 53 1 0 18 54 1 0 18 55 1 0 23 56 1 0 23 57 1 0 25 58 1 0 25 59 1 0 25 60 1 0 27 61 1 0 27 62 1 0 27 63 1 0 28 64 1 0 28 65 1 0 29 66 1 0 29 67 1 0 30 68 1 1 31 69 1 0 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 35 76 1 1 36 77 1 0 36 78 1 0 37 79 1 1 38 80 1 0 M END PDB for NP0017709 (Resinacein M)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.450 -2.282 0.072 0.00 0.00 C+0 HETATM 2 C UNK 0 3.217 -0.858 0.396 0.00 0.00 C+0 HETATM 3 C UNK 0 4.182 -0.003 0.107 0.00 0.00 C+0 HETATM 4 C UNK 0 5.458 -0.321 -0.503 0.00 0.00 C+0 HETATM 5 O UNK 0 5.735 -1.526 -0.817 0.00 0.00 O+0 HETATM 6 C UNK 0 6.450 0.758 -0.765 0.00 0.00 C+0 HETATM 7 O UNK 0 5.914 1.958 -0.337 0.00 0.00 O+0 HETATM 8 C UNK 0 7.690 0.423 0.031 0.00 0.00 C+0 HETATM 9 C UNK 0 8.242 -0.918 -0.405 0.00 0.00 C+0 HETATM 10 C UNK 0 8.697 1.494 -0.234 0.00 0.00 C+0 HETATM 11 O UNK 0 9.141 2.189 0.711 0.00 0.00 O+0 HETATM 12 O UNK 0 9.161 1.744 -1.508 0.00 0.00 O+0 HETATM 13 C UNK 0 1.998 -0.336 1.008 0.00 0.00 C+0 HETATM 14 C UNK 0 1.992 1.210 1.035 0.00 0.00 C+0 HETATM 15 C UNK 0 0.564 1.501 1.395 0.00 0.00 C+0 HETATM 16 O UNK 0 0.187 2.579 1.785 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.217 0.280 1.190 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.471 -0.438 2.513 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.535 0.491 0.516 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.033 -0.605 -0.068 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.305 -1.833 0.046 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.932 -2.911 -0.017 0.00 0.00 O+0 HETATM 23 C UNK 0 0.185 -1.935 0.239 0.00 0.00 C+0 HETATM 24 C UNK 0 0.710 -0.542 0.295 0.00 0.00 C+0 HETATM 25 C UNK 0 0.692 0.128 -1.069 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.319 -0.436 -0.773 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.016 0.290 -2.067 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.067 -1.655 -1.129 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.954 -2.092 0.011 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.116 -1.088 0.041 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.980 -1.334 -1.044 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.629 0.334 -0.030 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.232 1.026 1.212 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.178 1.092 -1.201 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.164 0.406 0.161 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.623 1.803 0.193 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.158 1.799 0.560 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.503 2.783 -0.172 0.00 0.00 O+0 HETATM 39 H UNK 0 4.374 -2.640 0.604 0.00 0.00 H+0 HETATM 40 H UNK 0 2.595 -2.948 0.300 0.00 0.00 H+0 HETATM 41 H UNK 0 3.640 -2.431 -1.009 0.00 0.00 H+0 HETATM 42 H UNK 0 4.058 1.070 0.343 0.00 0.00 H+0 HETATM 43 H UNK 0 6.657 0.797 -1.844 0.00 0.00 H+0 HETATM 44 H UNK 0 5.928 2.034 0.650 0.00 0.00 H+0 HETATM 45 H UNK 0 7.447 0.347 1.094 0.00 0.00 H+0 HETATM 46 H UNK 0 7.807 -1.713 0.247 0.00 0.00 H+0 HETATM 47 H UNK 0 7.956 -1.149 -1.441 0.00 0.00 H+0 HETATM 48 H UNK 0 9.360 -0.898 -0.273 0.00 0.00 H+0 HETATM 49 H UNK 0 9.112 1.007 -2.214 0.00 0.00 H+0 HETATM 50 H UNK 0 1.880 -0.640 2.067 0.00 0.00 H+0 HETATM 51 H UNK 0 2.227 1.631 0.034 0.00 0.00 H+0 HETATM 52 H UNK 0 2.713 1.582 1.753 0.00 0.00 H+0 HETATM 53 H UNK 0 0.303 -0.131 3.215 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.425 0.037 2.900 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.650 -1.500 2.385 0.00 0.00 H+0 HETATM 56 H UNK 0 0.442 -2.554 1.090 0.00 0.00 H+0 HETATM 57 H UNK 0 0.539 -2.392 -0.731 0.00 0.00 H+0 HETATM 58 H UNK 0 0.543 1.221 -1.024 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.115 -0.285 -1.705 0.00 0.00 H+0 HETATM 60 H UNK 0 1.696 0.010 -1.574 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.135 0.921 -2.053 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.856 -0.451 -2.907 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.864 0.914 -2.407 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.512 -2.469 -1.620 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.791 -1.346 -1.951 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.350 -3.092 -0.167 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.462 -1.992 0.998 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.686 -1.330 0.953 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.286 -2.265 -1.051 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.242 2.112 1.006 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.277 0.629 1.328 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.593 0.824 2.071 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.256 1.329 -0.952 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.222 0.553 -2.146 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.683 2.073 -1.256 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.970 -0.019 1.194 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.726 2.338 -0.766 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.219 2.376 0.932 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.102 2.162 1.632 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.087 3.102 -0.906 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 13 CONECT 3 2 4 42 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 43 CONECT 7 6 44 CONECT 8 6 9 10 45 CONECT 9 8 46 47 48 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 49 CONECT 13 2 14 24 50 CONECT 14 13 15 51 52 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 24 CONECT 18 17 53 54 55 CONECT 19 17 20 37 CONECT 20 19 21 26 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 56 57 CONECT 24 23 25 13 17 CONECT 25 24 58 59 60 CONECT 26 20 27 28 35 CONECT 27 26 61 62 63 CONECT 28 26 29 64 65 CONECT 29 28 30 66 67 CONECT 30 29 31 32 68 CONECT 31 30 69 CONECT 32 30 33 34 35 CONECT 33 32 70 71 72 CONECT 34 32 73 74 75 CONECT 35 32 36 26 76 CONECT 36 35 37 77 78 CONECT 37 36 38 19 79 CONECT 38 37 80 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 12 CONECT 50 13 CONECT 51 14 CONECT 52 14 CONECT 53 18 CONECT 54 18 CONECT 55 18 CONECT 56 23 CONECT 57 23 CONECT 58 25 CONECT 59 25 CONECT 60 25 CONECT 61 27 CONECT 62 27 CONECT 63 27 CONECT 64 28 CONECT 65 28 CONECT 66 29 CONECT 67 29 CONECT 68 30 CONECT 69 31 CONECT 70 33 CONECT 71 33 CONECT 72 33 CONECT 73 34 CONECT 74 34 CONECT 75 34 CONECT 76 35 CONECT 77 36 CONECT 78 36 CONECT 79 37 CONECT 80 38 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0017709 (Resinacein M)[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] INCHI for NP0017709 (Resinacein M)InChI=1S/C30H42O8/c1-14(10-18(32)25(36)15(2)26(37)38)16-11-22(35)30(7)24-17(31)12-20-27(3,4)21(34)8-9-28(20,5)23(24)19(33)13-29(16,30)6/h10,15-17,20-21,25,31,34,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10+/t15-,16-,17+,20+,21+,25+,28+,29-,30+/m1/s1 3D Structure for NP0017709 (Resinacein M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H42O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 530.6580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 530.28797 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,5E)-6-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,5E)-6-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C(O)C(=O)\C=C(/C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1C[C@@H]3O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O8/c1-14(10-18(32)25(36)15(2)26(37)38)16-11-22(35)30(7)24-17(31)12-20-27(3,4)21(34)8-9-28(20,5)23(24)19(33)13-29(16,30)6/h10,15-17,20-21,25,31,34,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10+/t15?,16-,17+,20?,21+,25?,28+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RRZCIJOEXYRBDW-XYTNWHGLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA023687 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590941 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|