Showing NP-Card for Salpichrolide L (NP0025762)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:47:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025762 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Salpichrolide L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Salpichrolide L is found in Salpichroa origanifolia. It was first documented in 2001 (Tettamanzi, M. C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025762 (Salpichrolide L)Mrv1652306192119473D 72 78 0 0 0 0 999 V2000 -1.8727 -0.9598 -3.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -1.2281 -3.4493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1542 -2.0453 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -3.3849 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -3.8176 -0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8092 -4.8415 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -2.5076 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2982 -2.3020 1.5294 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1518 -3.4691 2.4201 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0209 -3.1918 3.8769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1183 -2.4016 4.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -1.8038 4.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6126 -1.6144 5.8742 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1838 -0.2889 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.7171 5.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 0.6183 4.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 1.5583 3.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -0.6002 3.5042 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8909 -0.2616 3.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -0.9115 2.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0028 0.2331 1.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3881 -0.1162 -0.4234 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2858 -1.4125 -0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8221 -1.2387 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -1.7943 -4.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7347 -2.0711 -4.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2839 -2.6963 -5.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7390 -3.0475 -5.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -2.0985 -7.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -3.4078 -6.8392 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7360 -4.4678 -7.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -3.3812 -6.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 -2.5370 -7.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 -2.9936 -5.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -0.3226 -4.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 -1.8881 -3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -0.4446 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -0.2573 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -4.0857 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -4.1680 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -4.5923 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -2.4393 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -2.3041 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -3.7309 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -4.3565 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -4.0639 4.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -2.4055 6.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -1.7128 5.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -0.1705 7.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 1.6533 6.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.0757 4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -1.0764 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 0.6520 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -0.9970 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.1099 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 0.5635 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 0.7174 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -0.2063 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -0.4639 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 -2.1591 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -0.9441 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -1.0308 -5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 -1.1402 -4.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -2.7714 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -2.2500 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -3.9683 -5.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -3.1906 -6.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -4.5517 -8.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -5.4367 -7.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -4.2621 -8.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -4.3848 -6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.8503 -7.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 8 9 1 0 0 0 0 20 8 1 0 0 0 0 12 13 1 0 0 0 0 18 16 1 0 0 0 0 18 12 1 0 0 0 0 20 21 1 0 0 0 0 8 7 1 0 0 0 0 23 7 1 0 0 0 0 27 26 1 0 0 0 0 25 34 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 23 3 1 0 0 0 0 25 26 1 0 0 0 0 34 32 1 0 0 0 0 32 30 1 0 0 0 0 3 2 1 0 0 0 0 30 27 1 0 0 0 0 2 1 1 0 0 0 0 2 25 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 6 0 0 0 22 21 1 0 0 0 0 16 17 2 0 0 0 0 15 14 2 0 0 0 0 5 6 1 0 0 0 0 15 16 1 0 0 0 0 27 28 1 1 0 0 0 18 19 1 6 0 0 0 30 31 1 6 0 0 0 14 13 1 0 0 0 0 32 33 1 0 0 0 0 18 20 1 0 0 0 0 12 11 1 1 0 0 0 10 11 1 0 0 0 0 12 10 1 0 0 0 0 27 29 1 0 0 0 0 30 29 1 0 0 0 0 25 62 1 6 0 0 0 32 71 1 1 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 15 50 1 0 0 0 0 14 49 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 10 46 1 1 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 20 54 1 1 0 0 0 8 43 1 6 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 7 42 1 1 0 0 0 5 40 1 6 0 0 0 4 39 1 0 0 0 0 2 38 1 1 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 6 41 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 72 1 0 0 0 0 M END 3D MOL for NP0025762 (Salpichrolide L)RDKit 3D 72 78 0 0 0 0 0 0 0 0999 V2000 -1.8727 -0.9598 -3.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -1.2281 -3.4493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1542 -2.0453 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -3.3849 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -3.8176 -0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8092 -4.8415 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -2.5076 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2982 -2.3020 1.5294 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1518 -3.4691 2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -3.1918 3.8769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1183 -2.4016 4.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -1.8038 4.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6126 -1.6144 5.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -0.2889 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.7171 5.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 0.6183 4.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 1.5583 3.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -0.6002 3.5042 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8909 -0.2616 3.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -0.9115 2.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0028 0.2331 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -0.1162 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -1.4125 -0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8221 -1.2387 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -1.7943 -4.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7347 -2.0711 -4.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 -2.6963 -5.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7390 -3.0475 -5.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -2.0985 -7.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -3.4078 -6.8392 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7360 -4.4678 -7.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -3.3812 -6.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 -2.5370 -7.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 -2.9936 -5.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -0.3226 -4.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 -1.8881 -3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -0.4446 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -0.2573 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -4.0857 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -4.1680 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -4.5923 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -2.4393 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -2.3041 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -3.7309 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -4.3565 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -4.0639 4.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -2.4055 6.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -1.7128 5.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -0.1705 7.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 1.6533 6.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.0757 4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -1.0764 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 0.6520 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -0.9970 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.1099 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 0.5635 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 0.7174 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -0.2063 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -0.4639 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 -2.1591 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -0.9441 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -1.0308 -5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 -1.1402 -4.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -2.7714 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -2.2500 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -3.9683 -5.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -3.1906 -6.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -4.5517 -8.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -5.4367 -7.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -4.2621 -8.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -4.3848 -6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.8503 -7.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 8 9 1 0 20 8 1 0 12 13 1 0 18 16 1 0 18 12 1 0 20 21 1 0 8 7 1 0 23 7 1 0 27 26 1 0 25 34 1 0 7 5 1 0 5 4 1 0 4 3 2 0 23 3 1 0 25 26 1 0 34 32 1 0 32 30 1 0 3 2 1 0 30 27 1 0 2 1 1 0 2 25 1 0 23 22 1 0 23 24 1 6 22 21 1 0 16 17 2 0 15 14 2 0 5 6 1 0 15 16 1 0 27 28 1 1 18 19 1 6 30 31 1 6 14 13 1 0 32 33 1 0 18 20 1 0 12 11 1 1 10 11 1 0 12 10 1 0 27 29 1 0 30 29 1 0 25 62 1 6 32 71 1 1 26 63 1 0 26 64 1 0 15 50 1 0 14 49 1 0 13 47 1 0 13 48 1 0 10 46 1 1 9 44 1 0 9 45 1 0 20 54 1 1 8 43 1 6 22 57 1 0 22 58 1 0 21 55 1 0 21 56 1 0 19 51 1 0 19 52 1 0 19 53 1 0 7 42 1 1 5 40 1 6 4 39 1 0 2 38 1 1 1 35 1 0 1 36 1 0 1 37 1 0 24 59 1 0 24 60 1 0 24 61 1 0 6 41 1 0 28 65 1 0 28 66 1 0 28 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 33 72 1 0 M END 3D SDF for NP0025762 (Salpichrolide L)Mrv1652306192119473D 72 78 0 0 0 0 999 V2000 -1.8727 -0.9598 -3.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -1.2281 -3.4493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1542 -2.0453 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -3.3849 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -3.8176 -0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8092 -4.8415 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -2.5076 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2982 -2.3020 1.5294 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1518 -3.4691 2.4201 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0209 -3.1918 3.8769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1183 -2.4016 4.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -1.8038 4.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6126 -1.6144 5.8742 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1838 -0.2889 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.7171 5.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 0.6183 4.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 1.5583 3.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -0.6002 3.5042 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8909 -0.2616 3.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -0.9115 2.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0028 0.2331 1.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3881 -0.1162 -0.4234 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2858 -1.4125 -0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8221 -1.2387 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -1.7943 -4.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7347 -2.0711 -4.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2839 -2.6963 -5.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7390 -3.0475 -5.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -2.0985 -7.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -3.4078 -6.8392 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7360 -4.4678 -7.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -3.3812 -6.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 -2.5370 -7.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 -2.9936 -5.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -0.3226 -4.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 -1.8881 -3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -0.4446 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -0.2573 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -4.0857 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -4.1680 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -4.5923 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -2.4393 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -2.3041 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -3.7309 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -4.3565 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -4.0639 4.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -2.4055 6.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -1.7128 5.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -0.1705 7.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 1.6533 6.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.0757 4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -1.0764 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 0.6520 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -0.9970 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.1099 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 0.5635 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 0.7174 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -0.2063 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -0.4639 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 -2.1591 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -0.9441 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -1.0308 -5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 -1.1402 -4.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -2.7714 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -2.2500 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -3.9683 -5.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -3.1906 -6.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -4.5517 -8.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -5.4367 -7.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -4.2621 -8.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -4.3848 -6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.8503 -7.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 8 9 1 0 0 0 0 20 8 1 0 0 0 0 12 13 1 0 0 0 0 18 16 1 0 0 0 0 18 12 1 0 0 0 0 20 21 1 0 0 0 0 8 7 1 0 0 0 0 23 7 1 0 0 0 0 27 26 1 0 0 0 0 25 34 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 23 3 1 0 0 0 0 25 26 1 0 0 0 0 34 32 1 0 0 0 0 32 30 1 0 0 0 0 3 2 1 0 0 0 0 30 27 1 0 0 0 0 2 1 1 0 0 0 0 2 25 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 6 0 0 0 22 21 1 0 0 0 0 16 17 2 0 0 0 0 15 14 2 0 0 0 0 5 6 1 0 0 0 0 15 16 1 0 0 0 0 27 28 1 1 0 0 0 18 19 1 6 0 0 0 30 31 1 6 0 0 0 14 13 1 0 0 0 0 32 33 1 0 0 0 0 18 20 1 0 0 0 0 12 11 1 1 0 0 0 10 11 1 0 0 0 0 12 10 1 0 0 0 0 27 29 1 0 0 0 0 30 29 1 0 0 0 0 25 62 1 6 0 0 0 32 71 1 1 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 15 50 1 0 0 0 0 14 49 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 10 46 1 1 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 20 54 1 1 0 0 0 8 43 1 6 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 7 42 1 1 0 0 0 5 40 1 6 0 0 0 4 39 1 0 0 0 0 2 38 1 1 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 6 41 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 72 1 0 0 0 0 M END > <DATABASE_ID> NP0025762 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])=C([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(O[H])[C@]3(O[C@@]3(C([H])([H])[H])C2([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])[C@]4([H])O[C@@]44C([H])([H])C([H])=C([H])C(=O)[C@]34C([H])([H])[H])[C@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18-,19+,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1 > <INCHI_KEY> YSQAQXCFSXPGGZ-IHRUZMLMSA-N > <FORMULA> C28H38O6 > <MOLECULAR_WEIGHT> 470.606 > <EXACT_MASS> 470.266838944 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 52.149332677247244 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-4,14-dien-3-one > <ALOGPS_LOGP> 3.51 > <JCHEM_LOGP> 2.870063358999999 > <ALOGPS_LOGS> -4.67 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.63711967926207 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.16885348104938 > <JCHEM_PKA_STRONGEST_BASIC> -1.0327789850123228 > <JCHEM_POLAR_SURFACE_AREA> 91.82000000000001 > <JCHEM_REFRACTIVITY> 126.4896 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.99e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-4,14-dien-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025762 (Salpichrolide L)RDKit 3D 72 78 0 0 0 0 0 0 0 0999 V2000 -1.8727 -0.9598 -3.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -1.2281 -3.4493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1542 -2.0453 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -3.3849 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -3.8176 -0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8092 -4.8415 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -2.5076 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2982 -2.3020 1.5294 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1518 -3.4691 2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -3.1918 3.8769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1183 -2.4016 4.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -1.8038 4.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6126 -1.6144 5.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -0.2889 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.7171 5.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 0.6183 4.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 1.5583 3.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -0.6002 3.5042 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8909 -0.2616 3.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -0.9115 2.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0028 0.2331 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -0.1162 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -1.4125 -0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8221 -1.2387 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -1.7943 -4.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7347 -2.0711 -4.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 -2.6963 -5.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7390 -3.0475 -5.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -2.0985 -7.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -3.4078 -6.8392 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7360 -4.4678 -7.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -3.3812 -6.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 -2.5370 -7.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 -2.9936 -5.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -0.3226 -4.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 -1.8881 -3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -0.4446 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -0.2573 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -4.0857 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -4.1680 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -4.5923 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -2.4393 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -2.3041 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -3.7309 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -4.3565 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -4.0639 4.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -2.4055 6.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -1.7128 5.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -0.1705 7.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 1.6533 6.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.0757 4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -1.0764 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 0.6520 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -0.9970 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.1099 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 0.5635 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 0.7174 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -0.2063 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -0.4639 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 -2.1591 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -0.9441 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -1.0308 -5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 -1.1402 -4.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -2.7714 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -2.2500 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -3.9683 -5.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -3.1906 -6.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -4.5517 -8.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -5.4367 -7.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -4.2621 -8.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -4.3848 -6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.8503 -7.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 8 9 1 0 20 8 1 0 12 13 1 0 18 16 1 0 18 12 1 0 20 21 1 0 8 7 1 0 23 7 1 0 27 26 1 0 25 34 1 0 7 5 1 0 5 4 1 0 4 3 2 0 23 3 1 0 25 26 1 0 34 32 1 0 32 30 1 0 3 2 1 0 30 27 1 0 2 1 1 0 2 25 1 0 23 22 1 0 23 24 1 6 22 21 1 0 16 17 2 0 15 14 2 0 5 6 1 0 15 16 1 0 27 28 1 1 18 19 1 6 30 31 1 6 14 13 1 0 32 33 1 0 18 20 1 0 12 11 1 1 10 11 1 0 12 10 1 0 27 29 1 0 30 29 1 0 25 62 1 6 32 71 1 1 26 63 1 0 26 64 1 0 15 50 1 0 14 49 1 0 13 47 1 0 13 48 1 0 10 46 1 1 9 44 1 0 9 45 1 0 20 54 1 1 8 43 1 6 22 57 1 0 22 58 1 0 21 55 1 0 21 56 1 0 19 51 1 0 19 52 1 0 19 53 1 0 7 42 1 1 5 40 1 6 4 39 1 0 2 38 1 1 1 35 1 0 1 36 1 0 1 37 1 0 24 59 1 0 24 60 1 0 24 61 1 0 6 41 1 0 28 65 1 0 28 66 1 0 28 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 33 72 1 0 M END PDB for NP0025762 (Salpichrolide L)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -1.873 -0.960 -3.624 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.372 -1.228 -3.449 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.154 -2.045 -2.194 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.211 -3.385 -2.052 0.00 0.00 C+0 HETATM 5 C UNK 0 0.084 -3.818 -0.646 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.809 -4.841 -0.255 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.204 -2.508 0.091 0.00 0.00 C+0 HETATM 8 C UNK 0 0.298 -2.302 1.529 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.152 -3.469 2.420 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.021 -3.192 3.877 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.118 -2.402 4.364 0.00 0.00 O+0 HETATM 12 C UNK 0 0.189 -1.804 4.437 0.00 0.00 C+0 HETATM 13 C UNK 0 0.613 -1.614 5.874 0.00 0.00 C+0 HETATM 14 C UNK 0 0.184 -0.289 6.432 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.268 0.717 5.671 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.305 0.618 4.180 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.805 1.558 3.566 0.00 0.00 O+0 HETATM 18 C UNK 0 0.381 -0.600 3.504 0.00 0.00 C+0 HETATM 19 C UNK 0 1.891 -0.262 3.422 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.212 -0.912 2.066 0.00 0.00 C+0 HETATM 21 C UNK 0 0.003 0.233 1.024 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.388 -0.116 -0.423 0.00 0.00 C+0 HETATM 23 C UNK 0 0.286 -1.413 -0.880 0.00 0.00 C+0 HETATM 24 C UNK 0 1.822 -1.239 -0.946 0.00 0.00 C+0 HETATM 25 C UNK 0 0.229 -1.794 -4.770 0.00 0.00 C+0 HETATM 26 C UNK 0 1.735 -2.071 -4.665 0.00 0.00 C+0 HETATM 27 C UNK 0 2.284 -2.696 -5.918 0.00 0.00 C+0 HETATM 28 C UNK 0 3.739 -3.047 -5.899 0.00 0.00 C+0 HETATM 29 O UNK 0 1.845 -2.099 -7.143 0.00 0.00 O+0 HETATM 30 C UNK 0 1.300 -3.408 -6.839 0.00 0.00 C+0 HETATM 31 C UNK 0 1.736 -4.468 -7.803 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.178 -3.381 -6.511 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.867 -2.537 -7.423 0.00 0.00 O+0 HETATM 34 O UNK 0 -0.445 -2.994 -5.163 0.00 0.00 O+0 HETATM 35 H UNK 0 -2.052 -0.323 -4.497 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.438 -1.888 -3.764 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.290 -0.445 -2.753 0.00 0.00 H+0 HETATM 38 H UNK 0 0.118 -0.257 -3.296 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.439 -4.086 -2.844 0.00 0.00 H+0 HETATM 40 H UNK 0 1.114 -4.168 -0.534 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.694 -4.592 -0.574 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.306 -2.439 0.168 0.00 0.00 H+0 HETATM 43 H UNK 0 1.393 -2.304 1.527 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.197 -3.731 2.211 0.00 0.00 H+0 HETATM 45 H UNK 0 0.445 -4.356 2.177 0.00 0.00 H+0 HETATM 46 H UNK 0 0.250 -4.064 4.457 0.00 0.00 H+0 HETATM 47 H UNK 0 0.179 -2.406 6.499 0.00 0.00 H+0 HETATM 48 H UNK 0 1.700 -1.713 5.961 0.00 0.00 H+0 HETATM 49 H UNK 0 0.212 -0.171 7.512 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.614 1.653 6.093 0.00 0.00 H+0 HETATM 51 H UNK 0 2.327 -0.076 4.410 0.00 0.00 H+0 HETATM 52 H UNK 0 2.469 -1.076 2.976 0.00 0.00 H+0 HETATM 53 H UNK 0 2.075 0.652 2.849 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.304 -0.997 2.178 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.588 1.110 1.304 0.00 0.00 H+0 HETATM 56 H UNK 0 1.044 0.564 1.023 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.112 0.717 -1.081 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.480 -0.206 -0.483 0.00 0.00 H+0 HETATM 59 H UNK 0 2.090 -0.464 -1.675 0.00 0.00 H+0 HETATM 60 H UNK 0 2.332 -2.159 -1.253 0.00 0.00 H+0 HETATM 61 H UNK 0 2.262 -0.944 0.010 0.00 0.00 H+0 HETATM 62 H UNK 0 0.058 -1.031 -5.541 0.00 0.00 H+0 HETATM 63 H UNK 0 2.270 -1.140 -4.444 0.00 0.00 H+0 HETATM 64 H UNK 0 1.938 -2.771 -3.847 0.00 0.00 H+0 HETATM 65 H UNK 0 4.320 -2.250 -5.424 0.00 0.00 H+0 HETATM 66 H UNK 0 3.896 -3.968 -5.328 0.00 0.00 H+0 HETATM 67 H UNK 0 4.151 -3.191 -6.902 0.00 0.00 H+0 HETATM 68 H UNK 0 1.023 -4.552 -8.630 0.00 0.00 H+0 HETATM 69 H UNK 0 1.786 -5.437 -7.297 0.00 0.00 H+0 HETATM 70 H UNK 0 2.716 -4.262 -8.243 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.600 -4.385 -6.624 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.225 -1.850 -7.673 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 3 1 25 38 CONECT 3 4 23 2 CONECT 4 5 3 39 CONECT 5 7 4 6 40 CONECT 6 5 41 CONECT 7 8 23 5 42 CONECT 8 9 20 7 43 CONECT 9 10 8 44 45 CONECT 10 9 11 12 46 CONECT 11 12 10 CONECT 12 13 18 11 10 CONECT 13 12 14 47 48 CONECT 14 15 13 49 CONECT 15 14 16 50 CONECT 16 18 17 15 CONECT 17 16 CONECT 18 16 12 19 20 CONECT 19 18 51 52 53 CONECT 20 8 21 18 54 CONECT 21 20 22 55 56 CONECT 22 23 21 57 58 CONECT 23 7 3 22 24 CONECT 24 23 59 60 61 CONECT 25 34 26 2 62 CONECT 26 27 25 63 64 CONECT 27 26 30 28 29 CONECT 28 27 65 66 67 CONECT 29 27 30 CONECT 30 32 27 31 29 CONECT 31 30 68 69 70 CONECT 32 34 30 33 71 CONECT 33 32 72 CONECT 34 25 32 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 4 CONECT 40 5 CONECT 41 6 CONECT 42 7 CONECT 43 8 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 15 CONECT 51 19 CONECT 52 19 CONECT 53 19 CONECT 54 20 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 22 CONECT 59 24 CONECT 60 24 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 26 CONECT 65 28 CONECT 66 28 CONECT 67 28 CONECT 68 31 CONECT 69 31 CONECT 70 31 CONECT 71 32 CONECT 72 33 MASTER 0 0 0 0 0 0 0 0 72 0 156 0 END SMILES for NP0025762 (Salpichrolide L)[H]O[C@@]1([H])C([H])=C([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(O[H])[C@]3(O[C@@]3(C([H])([H])[H])C2([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])[C@]4([H])O[C@@]44C([H])([H])C([H])=C([H])C(=O)[C@]34C([H])([H])[H])[C@]12[H] INCHI for NP0025762 (Salpichrolide L)InChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18-,19+,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1 3D Structure for NP0025762 (Salpichrolide L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H38O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 470.6060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 470.26684 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-4,14-dien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-4,14-dien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])=C([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(O[H])[C@]3(O[C@@]3(C([H])([H])[H])C2([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])[C@]4([H])O[C@@]44C([H])([H])C([H])=C([H])C(=O)[C@]34C([H])([H])[H])[C@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18-,19+,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YSQAQXCFSXPGGZ-IHRUZMLMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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