Showing NP-Card for 6,O,7,8,15,16-hexahydrochenopodolin (NP0043510)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:54:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043510 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6,O,7,8,15,16-hexahydrochenopodolin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 6,O,7,8,15,16-hexahydrochenopodolin is found in Phoma chenopodicola. It was first documented in 2013 (Cimmino, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043510 (6,O,7,8,15,16-hexahydrochenopodolin)Mrv1652306212102543D 68 71 0 0 0 0 999 V2000 1.1711 3.8344 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 3.4052 1.7787 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7273 2.0446 2.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1197 2.1617 3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 0.8676 2.0969 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5938 0.5153 0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6113 -0.6421 0.5823 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8471 -1.2385 -0.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6283 -0.3494 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -1.5703 -1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5555 -2.4949 -2.7403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5561 -3.6462 -2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -1.6695 -3.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.3605 -4.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 -1.2100 -4.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 -1.6928 -3.5738 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8629 -2.9834 -3.0413 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8668 -4.0110 -4.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.7071 -2.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6525 -1.3290 -1.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.2926 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 -1.8421 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -0.9082 -2.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -0.2865 -1.6272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1942 0.9173 -2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 0.1900 -0.1472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6988 1.3667 -0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0117 1.6973 1.4292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9379 2.8007 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 2.4922 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 3.7336 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 1.3738 1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 3.1348 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 3.9314 3.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 4.8129 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 3.3883 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 4.2033 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 1.2684 4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 3.0254 3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 2.2658 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 -0.0222 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 1.0787 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 1.3914 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -1.4474 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -0.2874 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -2.1443 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.7511 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -2.2114 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -4.2825 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -4.2771 -3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 -3.2822 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -1.8895 -4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -3.3853 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -4.1536 -4.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.2010 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -2.9290 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -1.3983 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 -1.5835 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 1.4085 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.6944 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 0.6688 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -0.6536 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 1.1314 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 2.2592 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.8169 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 3.4742 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 4.1881 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 4.4347 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 0 10 8 1 0 0 0 0 26 62 1 1 0 0 0 8 7 1 0 0 0 0 10 48 1 1 0 0 0 7 6 1 0 0 0 0 11 12 1 1 0 0 0 26 6 1 0 0 0 0 24 25 1 6 0 0 0 11 10 1 0 0 0 0 17 18 1 0 0 0 0 24 19 1 0 0 0 0 3 2 1 6 0 0 0 24 10 1 0 0 0 0 28 29 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 11 13 1 0 0 0 0 15 13 1 0 0 0 0 16 19 1 0 0 0 0 13 14 2 0 0 0 0 26 27 1 0 0 0 0 2 1 1 0 0 0 0 6 5 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 20 21 1 0 0 0 0 3 28 1 0 0 0 0 21 22 1 0 0 0 0 28 27 1 0 0 0 0 29 30 1 0 0 0 0 17 11 1 0 0 0 0 30 31 1 0 0 0 0 8 9 1 0 0 0 0 21 23 2 0 0 0 0 24 26 1 0 0 0 0 30 32 2 0 0 0 0 16 52 1 6 0 0 0 17 53 1 1 0 0 0 19 55 1 6 0 0 0 8 46 1 1 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 6 43 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 28 65 1 1 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 9 47 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 18 54 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 M END 3D MOL for NP0043510 (6,O,7,8,15,16-hexahydrochenopodolin)RDKit 3D 68 71 0 0 0 0 0 0 0 0999 V2000 1.1711 3.8344 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 3.4052 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 2.0446 2.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1197 2.1617 3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 0.8676 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 0.5153 0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6113 -0.6421 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 -1.2385 -0.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6283 -0.3494 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -1.5703 -1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5555 -2.4949 -2.7403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5561 -3.6462 -2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -1.6695 -3.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.3605 -4.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 -1.2100 -4.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 -1.6928 -3.5738 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8629 -2.9834 -3.0413 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8668 -4.0110 -4.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.7071 -2.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6525 -1.3290 -1.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.2926 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 -1.8421 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -0.9082 -2.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -0.2865 -1.6272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1942 0.9173 -2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 0.1900 -0.1472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6988 1.3667 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 1.6973 1.4292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9379 2.8007 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 2.4922 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 3.7336 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 1.3738 1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 3.1348 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 3.9314 3.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 4.8129 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 3.3883 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 4.2033 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 1.2684 4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 3.0254 3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 2.2658 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 -0.0222 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 1.0787 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 1.3914 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -1.4474 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -0.2874 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -2.1443 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.7511 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -2.2114 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -4.2825 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -4.2771 -3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 -3.2822 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -1.8895 -4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -3.3853 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -4.1536 -4.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.2010 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -2.9290 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -1.3983 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 -1.5835 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 1.4085 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.6944 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 0.6688 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -0.6536 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 1.1314 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 2.2592 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.8169 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 3.4742 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 4.1881 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 4.4347 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 10 8 1 0 26 62 1 1 8 7 1 0 10 48 1 1 7 6 1 0 11 12 1 1 26 6 1 0 24 25 1 6 11 10 1 0 17 18 1 0 24 19 1 0 3 2 1 6 24 10 1 0 28 29 1 0 16 15 1 0 16 17 1 0 11 13 1 0 15 13 1 0 16 19 1 0 13 14 2 0 26 27 1 0 2 1 1 0 6 5 1 0 3 4 1 0 5 3 1 0 20 21 1 0 3 28 1 0 21 22 1 0 28 27 1 0 29 30 1 0 17 11 1 0 30 31 1 0 8 9 1 0 21 23 2 0 24 26 1 0 30 32 2 0 16 52 1 6 17 53 1 1 19 55 1 6 8 46 1 1 7 44 1 0 7 45 1 0 6 43 1 6 5 41 1 0 5 42 1 0 28 65 1 1 27 63 1 0 27 64 1 0 9 47 1 0 12 49 1 0 12 50 1 0 12 51 1 0 25 59 1 0 25 60 1 0 25 61 1 0 18 54 1 0 2 36 1 0 2 37 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 38 1 0 4 39 1 0 4 40 1 0 22 56 1 0 22 57 1 0 22 58 1 0 31 66 1 0 31 67 1 0 31 68 1 0 M END 3D SDF for NP0043510 (6,O,7,8,15,16-hexahydrochenopodolin)Mrv1652306212102543D 68 71 0 0 0 0 999 V2000 1.1711 3.8344 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 3.4052 1.7787 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7273 2.0446 2.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1197 2.1617 3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 0.8676 2.0969 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5938 0.5153 0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6113 -0.6421 0.5823 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8471 -1.2385 -0.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6283 -0.3494 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -1.5703 -1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5555 -2.4949 -2.7403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5561 -3.6462 -2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -1.6695 -3.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.3605 -4.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 -1.2100 -4.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 -1.6928 -3.5738 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8629 -2.9834 -3.0413 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8668 -4.0110 -4.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.7071 -2.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6525 -1.3290 -1.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.2926 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 -1.8421 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -0.9082 -2.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -0.2865 -1.6272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1942 0.9173 -2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 0.1900 -0.1472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6988 1.3667 -0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0117 1.6973 1.4292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9379 2.8007 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 2.4922 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 3.7336 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 1.3738 1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 3.1348 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 3.9314 3.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 4.8129 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 3.3883 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 4.2033 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 1.2684 4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 3.0254 3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 2.2658 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 -0.0222 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 1.0787 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 1.3914 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -1.4474 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -0.2874 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -2.1443 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.7511 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -2.2114 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -4.2825 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -4.2771 -3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 -3.2822 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -1.8895 -4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -3.3853 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -4.1536 -4.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.2010 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -2.9290 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -1.3983 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 -1.5835 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 1.4085 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.6944 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 0.6688 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -0.6536 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 1.1314 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 2.2592 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.8169 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 3.4742 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 4.1881 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 4.4347 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 0 10 8 1 0 0 0 0 26 62 1 1 0 0 0 8 7 1 0 0 0 0 10 48 1 1 0 0 0 7 6 1 0 0 0 0 11 12 1 1 0 0 0 26 6 1 0 0 0 0 24 25 1 6 0 0 0 11 10 1 0 0 0 0 17 18 1 0 0 0 0 24 19 1 0 0 0 0 3 2 1 6 0 0 0 24 10 1 0 0 0 0 28 29 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 11 13 1 0 0 0 0 15 13 1 0 0 0 0 16 19 1 0 0 0 0 13 14 2 0 0 0 0 26 27 1 0 0 0 0 2 1 1 0 0 0 0 6 5 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 20 21 1 0 0 0 0 3 28 1 0 0 0 0 21 22 1 0 0 0 0 28 27 1 0 0 0 0 29 30 1 0 0 0 0 17 11 1 0 0 0 0 30 31 1 0 0 0 0 8 9 1 0 0 0 0 21 23 2 0 0 0 0 24 26 1 0 0 0 0 30 32 2 0 0 0 0 16 52 1 6 0 0 0 17 53 1 1 0 0 0 19 55 1 6 0 0 0 8 46 1 1 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 6 43 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 28 65 1 1 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 9 47 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 18 54 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 M END > <DATABASE_ID> NP0043510 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@]2([H])OC(=O)[C@@]1(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])[C@]1(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C24H36O8/c1-7-22(4)10-13-8-15(27)18-23(5,14(13)9-16(22)30-11(2)25)20(31-12(3)26)17-19(28)24(18,6)21(29)32-17/h13-20,27-28H,7-10H2,1-6H3/t13-,14-,15+,16+,17+,18+,19-,20-,22-,23+,24+/m1/s1 > <INCHI_KEY> YRWSHKPUNDCRCV-LIGWMHCYSA-N > <FORMULA> C24H36O8 > <MOLECULAR_WEIGHT> 452.544 > <EXACT_MASS> 452.241018119 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 47.468889783210884 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2S,3S,5S,7R,8S,10R,11S,12S,13S,16S)-8-(acetyloxy)-7-ethyl-3,16-dihydroxy-1,7,11-trimethyl-15-oxo-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecan-12-yl acetate > <ALOGPS_LOGP> 2.37 > <JCHEM_LOGP> 1.5591873070000006 > <ALOGPS_LOGS> -3.62 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.896627499036427 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.375907172526027 > <JCHEM_PKA_STRONGEST_BASIC> -2.8528429626773395 > <JCHEM_POLAR_SURFACE_AREA> 119.36000000000001 > <JCHEM_REFRACTIVITY> 111.44399999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.09e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,3S,5S,7R,8S,10R,11S,12S,13S,16S)-8-(acetyloxy)-7-ethyl-3,16-dihydroxy-1,7,11-trimethyl-15-oxo-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecan-12-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043510 (6,O,7,8,15,16-hexahydrochenopodolin)RDKit 3D 68 71 0 0 0 0 0 0 0 0999 V2000 1.1711 3.8344 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 3.4052 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 2.0446 2.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1197 2.1617 3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 0.8676 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 0.5153 0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6113 -0.6421 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 -1.2385 -0.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6283 -0.3494 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -1.5703 -1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5555 -2.4949 -2.7403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5561 -3.6462 -2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -1.6695 -3.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.3605 -4.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 -1.2100 -4.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 -1.6928 -3.5738 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8629 -2.9834 -3.0413 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8668 -4.0110 -4.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.7071 -2.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6525 -1.3290 -1.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.2926 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 -1.8421 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -0.9082 -2.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -0.2865 -1.6272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1942 0.9173 -2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 0.1900 -0.1472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6988 1.3667 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 1.6973 1.4292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9379 2.8007 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 2.4922 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 3.7336 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 1.3738 1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 3.1348 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 3.9314 3.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 4.8129 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 3.3883 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 4.2033 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 1.2684 4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 3.0254 3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 2.2658 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 -0.0222 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 1.0787 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 1.3914 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -1.4474 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -0.2874 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -2.1443 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.7511 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -2.2114 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -4.2825 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -4.2771 -3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 -3.2822 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -1.8895 -4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -3.3853 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -4.1536 -4.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.2010 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -2.9290 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -1.3983 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 -1.5835 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 1.4085 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.6944 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 0.6688 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -0.6536 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 1.1314 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 2.2592 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.8169 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 3.4742 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 4.1881 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 4.4347 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 10 8 1 0 26 62 1 1 8 7 1 0 10 48 1 1 7 6 1 0 11 12 1 1 26 6 1 0 24 25 1 6 11 10 1 0 17 18 1 0 24 19 1 0 3 2 1 6 24 10 1 0 28 29 1 0 16 15 1 0 16 17 1 0 11 13 1 0 15 13 1 0 16 19 1 0 13 14 2 0 26 27 1 0 2 1 1 0 6 5 1 0 3 4 1 0 5 3 1 0 20 21 1 0 3 28 1 0 21 22 1 0 28 27 1 0 29 30 1 0 17 11 1 0 30 31 1 0 8 9 1 0 21 23 2 0 24 26 1 0 30 32 2 0 16 52 1 6 17 53 1 1 19 55 1 6 8 46 1 1 7 44 1 0 7 45 1 0 6 43 1 6 5 41 1 0 5 42 1 0 28 65 1 1 27 63 1 0 27 64 1 0 9 47 1 0 12 49 1 0 12 50 1 0 12 51 1 0 25 59 1 0 25 60 1 0 25 61 1 0 18 54 1 0 2 36 1 0 2 37 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 38 1 0 4 39 1 0 4 40 1 0 22 56 1 0 22 57 1 0 22 58 1 0 31 66 1 0 31 67 1 0 31 68 1 0 M END PDB for NP0043510 (6,O,7,8,15,16-hexahydrochenopodolin)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 1.171 3.834 2.466 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.122 3.405 1.779 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.727 2.045 2.247 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.120 2.162 3.738 0.00 0.00 C+0 HETATM 5 C UNK 0 0.271 0.868 2.097 0.00 0.00 C+0 HETATM 6 C UNK 0 0.594 0.515 0.630 0.00 0.00 C+0 HETATM 7 C UNK 0 1.611 -0.642 0.582 0.00 0.00 C+0 HETATM 8 C UNK 0 1.847 -1.238 -0.815 0.00 0.00 C+0 HETATM 9 O UNK 0 2.628 -0.349 -1.592 0.00 0.00 O+0 HETATM 10 C UNK 0 0.499 -1.570 -1.478 0.00 0.00 C+0 HETATM 11 C UNK 0 0.556 -2.495 -2.740 0.00 0.00 C+0 HETATM 12 C UNK 0 1.556 -3.646 -2.642 0.00 0.00 C+0 HETATM 13 C UNK 0 0.786 -1.670 -3.979 0.00 0.00 C+0 HETATM 14 O UNK 0 1.875 -1.361 -4.435 0.00 0.00 O+0 HETATM 15 O UNK 0 -0.423 -1.210 -4.449 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.457 -1.693 -3.574 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.863 -2.983 -3.041 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.867 -4.011 -4.032 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.739 -0.707 -2.406 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.652 -1.329 -1.469 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.973 -1.293 -1.803 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.805 -1.842 -0.687 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.410 -0.908 -2.877 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.430 -0.287 -1.627 0.00 0.00 C+0 HETATM 25 C UNK 0 0.194 0.917 -2.402 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.714 0.190 -0.147 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.699 1.367 -0.039 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.012 1.697 1.429 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.938 2.801 1.483 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.251 2.492 1.294 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.084 3.734 1.385 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.697 1.374 1.077 0.00 0.00 O+0 HETATM 33 H UNK 0 1.987 3.135 2.266 0.00 0.00 H+0 HETATM 34 H UNK 0 1.046 3.931 3.547 0.00 0.00 H+0 HETATM 35 H UNK 0 1.482 4.813 2.084 0.00 0.00 H+0 HETATM 36 H UNK 0 0.074 3.388 0.702 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.859 4.203 1.936 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.658 1.268 4.076 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.770 3.025 3.915 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.240 2.266 4.381 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.155 -0.022 2.583 0.00 0.00 H+0 HETATM 42 H UNK 0 1.200 1.079 2.640 0.00 0.00 H+0 HETATM 43 H UNK 0 1.079 1.391 0.187 0.00 0.00 H+0 HETATM 44 H UNK 0 1.262 -1.447 1.242 0.00 0.00 H+0 HETATM 45 H UNK 0 2.566 -0.287 0.992 0.00 0.00 H+0 HETATM 46 H UNK 0 2.444 -2.144 -0.668 0.00 0.00 H+0 HETATM 47 H UNK 0 2.812 -0.751 -2.464 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.005 -2.211 -0.734 0.00 0.00 H+0 HETATM 49 H UNK 0 1.338 -4.282 -1.778 0.00 0.00 H+0 HETATM 50 H UNK 0 1.545 -4.277 -3.538 0.00 0.00 H+0 HETATM 51 H UNK 0 2.585 -3.282 -2.553 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.354 -1.890 -4.169 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.379 -3.385 -2.164 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.785 -4.154 -4.326 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.206 0.201 -2.809 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.701 -2.929 -0.651 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.497 -1.398 0.263 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.854 -1.583 -0.857 0.00 0.00 H+0 HETATM 59 H UNK 0 1.006 1.409 -1.865 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.558 1.694 -2.580 0.00 0.00 H+0 HETATM 61 H UNK 0 0.594 0.669 -3.382 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.184 -0.654 0.381 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.633 1.131 -0.558 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.317 2.259 -0.545 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.479 0.817 1.894 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.137 3.474 1.245 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.965 4.188 2.371 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.790 4.435 0.600 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 3 1 36 37 CONECT 3 2 4 5 28 CONECT 4 3 38 39 40 CONECT 5 6 3 41 42 CONECT 6 7 26 5 43 CONECT 7 8 6 44 45 CONECT 8 10 7 9 46 CONECT 9 8 47 CONECT 10 8 48 11 24 CONECT 11 12 10 13 17 CONECT 12 11 49 50 51 CONECT 13 11 15 14 CONECT 14 13 CONECT 15 16 13 CONECT 16 15 17 19 52 CONECT 17 18 16 11 53 CONECT 18 17 54 CONECT 19 20 24 16 55 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 56 57 58 CONECT 23 21 CONECT 24 25 19 10 26 CONECT 25 24 59 60 61 CONECT 26 62 6 27 24 CONECT 27 26 28 63 64 CONECT 28 29 3 27 65 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 66 67 68 CONECT 32 30 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 2 CONECT 38 4 CONECT 39 4 CONECT 40 4 CONECT 41 5 CONECT 42 5 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 12 CONECT 50 12 CONECT 51 12 CONECT 52 16 CONECT 53 17 CONECT 54 18 CONECT 55 19 CONECT 56 22 CONECT 57 22 CONECT 58 22 CONECT 59 25 CONECT 60 25 CONECT 61 25 CONECT 62 26 CONECT 63 27 CONECT 64 27 CONECT 65 28 CONECT 66 31 CONECT 67 31 CONECT 68 31 MASTER 0 0 0 0 0 0 0 0 68 0 142 0 END SMILES for NP0043510 (6,O,7,8,15,16-hexahydrochenopodolin)[H]O[C@]1([H])[C@]2([H])OC(=O)[C@@]1(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])[C@]1(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H] INCHI for NP0043510 (6,O,7,8,15,16-hexahydrochenopodolin)InChI=1S/C24H36O8/c1-7-22(4)10-13-8-15(27)18-23(5,14(13)9-16(22)30-11(2)25)20(31-12(3)26)17-19(28)24(18,6)21(29)32-17/h13-20,27-28H,7-10H2,1-6H3/t13-,14-,15+,16+,17+,18+,19-,20-,22-,23+,24+/m1/s1 3D Structure for NP0043510 (6,O,7,8,15,16-hexahydrochenopodolin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H36O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 452.5440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 452.24102 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,3S,5S,7R,8S,10R,11S,12S,13S,16S)-8-(acetyloxy)-7-ethyl-3,16-dihydroxy-1,7,11-trimethyl-15-oxo-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecan-12-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,3S,5S,7R,8S,10R,11S,12S,13S,16S)-8-(acetyloxy)-7-ethyl-3,16-dihydroxy-1,7,11-trimethyl-15-oxo-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecan-12-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@]2([H])OC(=O)[C@@]1(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])[C@]1(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H36O8/c1-7-22(4)10-13-8-15(27)18-23(5,14(13)9-16(22)30-11(2)25)20(31-12(3)26)17-19(28)24(18,6)21(29)32-17/h13-20,27-28H,7-10H2,1-6H3/t13-,14-,15+,16+,17+,18+,19-,20-,22-,23+,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YRWSHKPUNDCRCV-LIGWMHCYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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