Showing NP-Card for Cochlate A (NP0012547)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:54:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:12:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012547 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cochlate A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cochlate A is found in Ganoderma. It was first documented in 2014 (PMID: 24559087). Based on a literature review very few articles have been published on CHEMBL3233434. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012547 (Cochlate A)Mrv1652306242117093D 74 77 0 0 0 0 999 V2000 -5.9798 -1.9579 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -1.8710 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -2.8414 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.8042 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5182 -1.4137 -1.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6255 -1.0592 0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5143 -0.6269 1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 0.1031 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6556 0.4866 1.2918 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6420 1.2491 0.4486 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8459 1.6132 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7490 2.2667 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 1.2324 2.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 1.4308 -0.0515 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4107 1.3127 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.1462 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 0.1831 -0.8304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5057 0.8236 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -1.1222 -0.9090 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6473 -0.6402 -1.1801 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7239 0.7385 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9664 1.0937 0.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0157 2.5052 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 0.9816 -0.8386 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6895 -0.2876 -1.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1536 -1.2169 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -2.2072 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3847 -0.9677 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -1.8341 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.9099 0.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4203 0.2011 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 2.2804 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5460 2.4236 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.5401 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 -2.7344 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 -1.2685 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -3.8454 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -2.9901 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -2.5669 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -0.2191 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -2.5190 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -0.9807 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -1.9162 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 1.2007 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 -0.3748 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 2.2368 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 0.7739 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6841 0.5629 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 2.2879 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.6149 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 1.9227 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 0.5378 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 0.4491 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -1.6808 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -1.7058 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -1.4006 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.7005 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 1.4172 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 0.4425 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.5351 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 2.7955 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 3.2693 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 1.4645 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 1.7546 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -0.8146 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -0.0113 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -1.7071 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 -1.6446 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 -2.9144 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.4216 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 0.9408 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.3728 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 2.7155 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 2.9527 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 2 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 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 8 4 1 0 0 0 0 33 15 1 0 0 0 0 16 6 1 0 0 0 0 30 17 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 1 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 6 0 0 0 22 59 1 1 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 M END 3D MOL for NP0012547 (Cochlate A)RDKit 3D 74 77 0 0 0 0 0 0 0 0999 V2000 -5.9798 -1.9579 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -1.8710 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -2.8414 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.8042 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5182 -1.4137 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -1.0592 0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5143 -0.6269 1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 0.1031 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6556 0.4866 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6420 1.2491 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8459 1.6132 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7490 2.2667 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 1.2324 2.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 1.4308 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 1.3127 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.1462 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 0.1831 -0.8304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5057 0.8236 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -1.1222 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 -0.6402 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 0.7385 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9664 1.0937 0.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0157 2.5052 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 0.9816 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 -0.2876 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 -1.2169 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -2.2072 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3847 -0.9677 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -1.8341 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.9099 0.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4203 0.2011 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 2.2804 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 2.4236 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.5401 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 -2.7344 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 -1.2685 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -3.8454 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -2.9901 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -2.5669 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -0.2191 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -2.5190 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -0.9807 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -1.9162 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 1.2007 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 -0.3748 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 2.2368 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 0.7739 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6841 0.5629 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 2.2879 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.6149 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 1.9227 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 0.5378 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 0.4491 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -1.6808 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -1.7058 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -1.4006 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.7005 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 1.4172 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 0.4425 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.5351 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 2.7955 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 3.2693 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 1.4645 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 1.7546 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -0.8146 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -0.0113 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -1.7071 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 -1.6446 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 -2.9144 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.4216 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 0.9408 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.3728 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 2.7155 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 2.9527 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 8 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 21 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 2 0 8 4 1 0 33 15 1 0 16 6 1 0 30 17 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 6 5 41 1 0 5 42 1 0 6 43 1 1 9 44 1 0 9 45 1 0 10 46 1 0 10 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 18 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 21 58 1 6 22 59 1 1 23 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 29 67 1 0 29 68 1 0 29 69 1 0 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 M END 3D SDF for NP0012547 (Cochlate A)Mrv1652306242117093D 74 77 0 0 0 0 999 V2000 -5.9798 -1.9579 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -1.8710 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -2.8414 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.8042 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5182 -1.4137 -1.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6255 -1.0592 0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5143 -0.6269 1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 0.1031 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6556 0.4866 1.2918 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6420 1.2491 0.4486 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8459 1.6132 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7490 2.2667 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 1.2324 2.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 1.4308 -0.0515 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4107 1.3127 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.1462 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 0.1831 -0.8304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5057 0.8236 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -1.1222 -0.9090 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6473 -0.6402 -1.1801 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7239 0.7385 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9664 1.0937 0.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0157 2.5052 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 0.9816 -0.8386 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6895 -0.2876 -1.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1536 -1.2169 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -2.2072 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3847 -0.9677 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -1.8341 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.9099 0.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4203 0.2011 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 2.2804 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5460 2.4236 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.5401 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 -2.7344 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 -1.2685 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -3.8454 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -2.9901 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -2.5669 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -0.2191 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -2.5190 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -0.9807 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -1.9162 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 1.2007 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 -0.3748 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 2.2368 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 0.7739 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6841 0.5629 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 2.2879 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.6149 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 1.9227 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 0.5378 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 0.4491 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -1.6808 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -1.7058 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -1.4006 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.7005 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 1.4172 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 0.4425 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.5351 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 2.7955 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 3.2693 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 1.4645 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 1.7546 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -0.8146 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -0.0113 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -1.7071 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 -1.6446 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 -2.9144 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.4216 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 0.9408 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.3728 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 2.7155 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 2.9527 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 2 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 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 8 4 1 0 0 0 0 33 15 1 0 0 0 0 16 6 1 0 0 0 0 30 17 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 1 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 6 0 0 0 22 59 1 1 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 M END > <DATABASE_ID> NP0012547 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])C([H])([H])[C@]12O[C@]([H])(C3=C(C(=O)C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C1([H])[H])C([H])([H])[C@@]2([H])C(=C([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40O6/c1-16(2)20-13-22-25-18(14-28(20,34-22)12-10-23(30)31)21(29)15-27(5)19(9-11-26(25,27)4)17(3)7-8-24(32)33-6/h17,19-20,22H,1,7-15H2,2-6H3,(H,30,31)/t17-,19-,20+,22+,26+,27-,28+/m1/s1 > <INCHI_KEY> OOXMSJIUFKXBFG-RYTWZWMPSA-N > <FORMULA> C28H40O6 > <MOLECULAR_WEIGHT> 472.622 > <EXACT_MASS> 472.282489008 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 54.01026184067665 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-(prop-1-en-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{3,7}]pentadec-2(10)-en-12-yl]propanoic acid > <ALOGPS_LOGP> 4.21 > <JCHEM_LOGP> 4.1037959996666675 > <ALOGPS_LOGS> -5.23 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.3309045761404965 > <JCHEM_PKA_STRONGEST_BASIC> -4.219676781208731 > <JCHEM_POLAR_SURFACE_AREA> 89.90000000000002 > <JCHEM_REFRACTIVITY> 128.66369999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.77e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-(prop-1-en-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{3,7}]pentadec-2(10)-en-12-yl]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012547 (Cochlate A)RDKit 3D 74 77 0 0 0 0 0 0 0 0999 V2000 -5.9798 -1.9579 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -1.8710 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -2.8414 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.8042 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5182 -1.4137 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -1.0592 0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5143 -0.6269 1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 0.1031 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6556 0.4866 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6420 1.2491 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8459 1.6132 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7490 2.2667 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 1.2324 2.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 1.4308 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 1.3127 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.1462 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 0.1831 -0.8304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5057 0.8236 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -1.1222 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 -0.6402 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 0.7385 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9664 1.0937 0.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0157 2.5052 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 0.9816 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 -0.2876 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 -1.2169 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -2.2072 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3847 -0.9677 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -1.8341 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.9099 0.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4203 0.2011 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 2.2804 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 2.4236 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.5401 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 -2.7344 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 -1.2685 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -3.8454 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -2.9901 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -2.5669 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -0.2191 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -2.5190 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -0.9807 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -1.9162 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 1.2007 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 -0.3748 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 2.2368 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 0.7739 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6841 0.5629 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 2.2879 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.6149 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 1.9227 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 0.5378 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 0.4491 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -1.6808 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -1.7058 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -1.4006 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.7005 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 1.4172 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 0.4425 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.5351 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 2.7955 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 3.2693 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 1.4645 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 1.7546 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -0.8146 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -0.0113 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -1.7071 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 -1.6446 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 -2.9144 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.4216 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 0.9408 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.3728 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 2.7155 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 2.9527 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 8 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 21 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 2 0 8 4 1 0 33 15 1 0 16 6 1 0 30 17 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 6 5 41 1 0 5 42 1 0 6 43 1 1 9 44 1 0 9 45 1 0 10 46 1 0 10 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 18 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 21 58 1 6 22 59 1 1 23 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 29 67 1 0 29 68 1 0 29 69 1 0 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 M END PDB for NP0012547 (Cochlate A)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -5.980 -1.958 -0.902 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.826 -1.871 -0.264 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.536 -2.841 0.820 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.860 -0.804 -0.641 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.518 -1.414 -1.025 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.626 -1.059 0.130 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.514 -0.627 1.141 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.472 0.103 0.480 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.656 0.487 1.292 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.642 1.249 0.449 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.846 1.613 1.252 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.749 2.267 0.693 0.00 0.00 O+0 HETATM 13 O UNK 0 -6.941 1.232 2.566 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.899 1.431 -0.052 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.411 1.313 0.019 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.843 0.146 -0.226 0.00 0.00 C+0 HETATM 17 C UNK 0 0.496 0.183 -0.830 0.00 0.00 C+0 HETATM 18 C UNK 0 0.506 0.824 -2.190 0.00 0.00 C+0 HETATM 19 C UNK 0 1.191 -1.122 -0.909 0.00 0.00 C+0 HETATM 20 C UNK 0 2.647 -0.640 -1.180 0.00 0.00 C+0 HETATM 21 C UNK 0 2.724 0.739 -0.639 0.00 0.00 C+0 HETATM 22 C UNK 0 3.966 1.094 0.003 0.00 0.00 C+0 HETATM 23 C UNK 0 4.016 2.505 0.584 0.00 0.00 C+0 HETATM 24 C UNK 0 5.181 0.982 -0.839 0.00 0.00 C+0 HETATM 25 C UNK 0 5.689 -0.288 -1.362 0.00 0.00 C+0 HETATM 26 C UNK 0 6.154 -1.217 -0.278 0.00 0.00 C+0 HETATM 27 O UNK 0 5.528 -2.207 0.106 0.00 0.00 O+0 HETATM 28 O UNK 0 7.385 -0.968 0.364 0.00 0.00 O+0 HETATM 29 C UNK 0 7.820 -1.834 1.373 0.00 0.00 C+0 HETATM 30 C UNK 0 1.453 0.910 0.138 0.00 0.00 C+0 HETATM 31 C UNK 0 1.420 0.201 1.448 0.00 0.00 C+0 HETATM 32 C UNK 0 0.920 2.280 0.283 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.546 2.424 0.339 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.020 3.540 0.672 0.00 0.00 O+0 HETATM 35 H UNK 0 -6.676 -2.734 -0.613 0.00 0.00 H+0 HETATM 36 H UNK 0 -6.244 -1.268 -1.708 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.290 -3.845 0.372 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.438 -2.990 1.482 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.727 -2.567 1.492 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.244 -0.219 -1.500 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.675 -2.519 -1.106 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.159 -0.981 -1.976 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.021 -1.916 0.419 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.306 1.201 2.086 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.187 -0.375 1.746 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.174 2.237 0.139 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.969 0.774 -0.464 0.00 0.00 H+0 HETATM 48 H UNK 0 -7.684 0.563 2.815 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.207 2.288 0.595 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.190 1.615 -1.094 0.00 0.00 H+0 HETATM 51 H UNK 0 0.625 1.923 -2.163 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.462 0.538 -2.693 0.00 0.00 H+0 HETATM 53 H UNK 0 1.287 0.449 -2.875 0.00 0.00 H+0 HETATM 54 H UNK 0 0.873 -1.681 -1.803 0.00 0.00 H+0 HETATM 55 H UNK 0 1.169 -1.706 0.036 0.00 0.00 H+0 HETATM 56 H UNK 0 3.271 -1.401 -0.701 0.00 0.00 H+0 HETATM 57 H UNK 0 2.824 -0.701 -2.281 0.00 0.00 H+0 HETATM 58 H UNK 0 2.564 1.417 -1.553 0.00 0.00 H+0 HETATM 59 H UNK 0 4.172 0.443 0.915 0.00 0.00 H+0 HETATM 60 H UNK 0 3.582 2.535 1.596 0.00 0.00 H+0 HETATM 61 H UNK 0 5.098 2.796 0.746 0.00 0.00 H+0 HETATM 62 H UNK 0 3.576 3.269 -0.030 0.00 0.00 H+0 HETATM 63 H UNK 0 6.083 1.464 -0.288 0.00 0.00 H+0 HETATM 64 H UNK 0 5.094 1.755 -1.703 0.00 0.00 H+0 HETATM 65 H UNK 0 5.076 -0.815 -2.087 0.00 0.00 H+0 HETATM 66 H UNK 0 6.693 -0.011 -1.876 0.00 0.00 H+0 HETATM 67 H UNK 0 7.197 -1.707 2.284 0.00 0.00 H+0 HETATM 68 H UNK 0 8.869 -1.645 1.682 0.00 0.00 H+0 HETATM 69 H UNK 0 7.676 -2.914 1.080 0.00 0.00 H+0 HETATM 70 H UNK 0 2.308 -0.422 1.557 0.00 0.00 H+0 HETATM 71 H UNK 0 1.423 0.941 2.299 0.00 0.00 H+0 HETATM 72 H UNK 0 0.464 -0.373 1.617 0.00 0.00 H+0 HETATM 73 H UNK 0 1.243 2.716 1.279 0.00 0.00 H+0 HETATM 74 H UNK 0 1.277 2.953 -0.539 0.00 0.00 H+0 CONECT 1 2 35 36 CONECT 2 1 3 4 CONECT 3 2 37 38 39 CONECT 4 2 5 8 40 CONECT 5 4 6 41 42 CONECT 6 5 7 16 43 CONECT 7 6 8 CONECT 8 7 9 14 4 CONECT 9 8 10 44 45 CONECT 10 9 11 46 47 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 48 CONECT 14 8 15 49 50 CONECT 15 14 16 33 CONECT 16 15 17 6 CONECT 17 16 18 19 30 CONECT 18 17 51 52 53 CONECT 19 17 20 54 55 CONECT 20 19 21 56 57 CONECT 21 20 22 30 58 CONECT 22 21 23 24 59 CONECT 23 22 60 61 62 CONECT 24 22 25 63 64 CONECT 25 24 26 65 66 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 67 68 69 CONECT 30 21 31 32 17 CONECT 31 30 70 71 72 CONECT 32 30 33 73 74 CONECT 33 32 34 15 CONECT 34 33 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 5 CONECT 43 6 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 18 CONECT 52 18 CONECT 53 18 CONECT 54 19 CONECT 55 19 CONECT 56 20 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 23 CONECT 61 23 CONECT 62 23 CONECT 63 24 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 29 CONECT 68 29 CONECT 69 29 CONECT 70 31 CONECT 71 31 CONECT 72 31 CONECT 73 32 CONECT 74 32 MASTER 0 0 0 0 0 0 0 0 74 0 154 0 END SMILES for NP0012547 (Cochlate A)[H]OC(=O)C([H])([H])C([H])([H])[C@]12O[C@]([H])(C3=C(C(=O)C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C1([H])[H])C([H])([H])[C@@]2([H])C(=C([H])[H])C([H])([H])[H] INCHI for NP0012547 (Cochlate A)InChI=1S/C28H40O6/c1-16(2)20-13-22-25-18(14-28(20,34-22)12-10-23(30)31)21(29)15-27(5)19(9-11-26(25,27)4)17(3)7-8-24(32)33-6/h17,19-20,22H,1,7-15H2,2-6H3,(H,30,31)/t17-,19-,20+,22+,26+,27-,28+/m1/s1 3D Structure for NP0012547 (Cochlate A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 472.6220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 472.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-(prop-1-en-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{3,7}]pentadec-2(10)-en-12-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-(prop-1-en-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{3,7}]pentadec-2(10)-en-12-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@]4(CCC(O)=O)O[C@H]3C[C@H]4C(C)=C)C(=O)C[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40O6/c1-16(2)20-13-22-25-18(14-28(20,34-22)12-10-23(30)31)21(29)15-27(5)19(9-11-26(25,27)4)17(3)7-8-24(32)33-6/h17,19-20,22H,1,7-15H2,2-6H3,(H,30,31)/t17-,19-,20+,22+,26+,27-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OOXMSJIUFKXBFG-RYTWZWMPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA001132 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 34237405 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 90670059 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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