Showing NP-Card for 6,O,15,16-tetrahydrochenopodolin (NP0043509)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:53:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043509 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6,O,15,16-tetrahydrochenopodolin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 6,O,15,16-tetrahydrochenopodolin is found in Phoma chenopodicola. It was first documented in 2013 (Cimmino, A., et al.). Based on a literature review very few articles have been published on (1S,2S,3S,7R,8S,10R,11S,12S,13S,16S)-8-(acetyloxy)-7-ethyl-3,16-dihydroxy-1,7,11-trimethyl-15-oxo-14-oxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]Hexadec-4-en-12-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043509 (6,O,15,16-tetrahydrochenopodolin)Mrv1652306212102543D 66 69 0 0 0 0 999 V2000 2.5738 -0.5942 2.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -0.6935 1.5097 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3020 0.4231 0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8341 0.4237 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 1.8260 0.9743 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3742 2.0375 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 2.6635 2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 3.1174 2.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3152 2.3353 3.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 3.0366 0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7416 3.5458 0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0163 4.8646 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 2.4675 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 2.2964 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 1.6307 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 2.1229 -1.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0961 3.6089 -0.9561 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3358 4.2822 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 1.4865 -1.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0609 2.1212 -2.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 1.6844 -3.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 2.3068 -4.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 0.9128 -3.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 1.6274 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3528 0.4112 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 1.6035 -0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0903 0.2582 -0.8016 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6201 0.1854 -0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0033 -1.1085 -1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -1.2652 -2.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -2.6479 -3.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -0.4138 -3.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.6693 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 0.3378 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -1.4186 3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -0.7074 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -1.6743 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 0.7568 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 1.1037 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -0.5747 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 2.0483 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 2.5807 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 2.9409 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 4.1568 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 2.5661 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 3.7689 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 4.7801 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 5.1839 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 5.6629 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 1.9432 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 4.1252 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6103 4.1412 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.4181 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 3.3886 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 1.9003 -5.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 2.0691 -4.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.2526 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.4917 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -0.5222 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.3660 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -0.5945 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 0.0996 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 0.9621 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -2.7593 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -3.3833 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -2.8120 -2.8148 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 60 1 6 0 0 0 8 7 1 0 0 0 0 10 46 1 6 0 0 0 7 6 2 0 0 0 0 11 12 1 1 0 0 0 26 6 1 0 0 0 0 24 25 1 1 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 1 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 50 1 6 0 0 0 17 51 1 6 0 0 0 19 53 1 6 0 0 0 8 44 1 1 0 0 0 7 43 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 28 63 1 6 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 9 45 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 18 52 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 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END 3D MOL for NP0043509 (6,O,15,16-tetrahydrochenopodolin)RDKit 3D 66 69 0 0 0 0 0 0 0 0999 V2000 2.5738 -0.5942 2.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -0.6935 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.4231 0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8341 0.4237 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 1.8260 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 2.0375 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 2.6635 2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 3.1174 2.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3152 2.3353 3.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 3.0366 0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7416 3.5458 0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0163 4.8646 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 2.4675 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 2.2964 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 1.6307 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 2.1229 -1.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0961 3.6089 -0.9561 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3358 4.2822 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 1.4865 -1.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0609 2.1212 -2.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 1.6844 -3.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 2.3068 -4.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 0.9128 -3.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 1.6274 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3528 0.4112 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 1.6035 -0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0903 0.2582 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 0.1854 -0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0033 -1.1085 -1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -1.2652 -2.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -2.6479 -3.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -0.4138 -3.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.6693 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 0.3378 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -1.4186 3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -0.7074 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -1.6743 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 0.7568 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 1.1037 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -0.5747 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 2.0483 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 2.5807 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 2.9409 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 4.1568 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 2.5661 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 3.7689 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 4.7801 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 5.1839 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 5.6629 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 1.9432 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 4.1252 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6103 4.1412 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.4181 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 3.3886 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 1.9003 -5.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 2.0691 -4.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.2526 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.4917 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -0.5222 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.3660 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -0.5945 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 0.0996 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 0.9621 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -2.7593 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -3.3833 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -2.8120 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 10 8 1 0 26 60 1 6 8 7 1 0 10 46 1 6 7 6 2 0 11 12 1 1 26 6 1 0 24 25 1 1 11 10 1 0 17 18 1 0 24 19 1 0 3 2 1 1 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 50 1 6 17 51 1 6 19 53 1 6 8 44 1 1 7 43 1 0 5 41 1 0 5 42 1 0 28 63 1 6 27 61 1 0 27 62 1 0 9 45 1 0 12 47 1 0 12 48 1 0 12 49 1 0 25 57 1 0 25 58 1 0 25 59 1 0 18 52 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 54 1 0 22 55 1 0 22 56 1 0 31 64 1 0 31 65 1 0 31 66 1 0 M END 3D SDF for NP0043509 (6,O,15,16-tetrahydrochenopodolin)Mrv1652306212102543D 66 69 0 0 0 0 999 V2000 2.5738 -0.5942 2.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -0.6935 1.5097 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3020 0.4231 0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8341 0.4237 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 1.8260 0.9743 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3742 2.0375 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 2.6635 2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 3.1174 2.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3152 2.3353 3.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 3.0366 0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7416 3.5458 0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0163 4.8646 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 2.4675 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 2.2964 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 1.6307 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 2.1229 -1.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0961 3.6089 -0.9561 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3358 4.2822 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 1.4865 -1.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0609 2.1212 -2.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 1.6844 -3.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 2.3068 -4.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 0.9128 -3.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 1.6274 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3528 0.4112 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 1.6035 -0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0903 0.2582 -0.8016 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6201 0.1854 -0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0033 -1.1085 -1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -1.2652 -2.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -2.6479 -3.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -0.4138 -3.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.6693 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 0.3378 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -1.4186 3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -0.7074 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -1.6743 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 0.7568 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 1.1037 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -0.5747 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 2.0483 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 2.5807 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 2.9409 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 4.1568 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 2.5661 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 3.7689 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 4.7801 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 5.1839 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 5.6629 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 1.9432 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 4.1252 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6103 4.1412 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.4181 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 3.3886 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 1.9003 -5.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 2.0691 -4.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.2526 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.4917 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -0.5222 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.3660 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -0.5945 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 0.0996 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 0.9621 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -2.7593 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -3.3833 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -2.8120 -2.8148 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 60 1 6 0 0 0 8 7 1 0 0 0 0 10 46 1 6 0 0 0 7 6 2 0 0 0 0 11 12 1 1 0 0 0 26 6 1 0 0 0 0 24 25 1 1 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 1 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 50 1 6 0 0 0 17 51 1 6 0 0 0 19 53 1 6 0 0 0 8 44 1 1 0 0 0 7 43 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 28 63 1 6 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 9 45 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 18 52 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 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > <DATABASE_ID> NP0043509 > <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])=C3C([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/C24H34O8/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/h8,14-20,27-28H,7,9-10H2,1-6H3/t14-,15+,16+,17+,18+,19-,20-,22-,23+,24+/m1/s1 > <INCHI_KEY> DGPMTEXRJCTZRY-UNNAIUMDSA-N > <FORMULA> C24H34O8 > <MOLECULAR_WEIGHT> 450.528 > <EXACT_MASS> 450.225368055 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 46.982651114969435 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2S,3S,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}]hexadec-4-en-12-yl acetate > <ALOGPS_LOGP> 2.12 > <JCHEM_LOGP> 1.309515285666667 > <ALOGPS_LOGS> -3.04 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.54429623879756 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.35725882958161 > <JCHEM_PKA_STRONGEST_BASIC> -3.0148451495486412 > <JCHEM_POLAR_SURFACE_AREA> 119.36000000000001 > <JCHEM_REFRACTIVITY> 112.14 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.13e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,3S,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}]hexadec-4-en-12-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043509 (6,O,15,16-tetrahydrochenopodolin)RDKit 3D 66 69 0 0 0 0 0 0 0 0999 V2000 2.5738 -0.5942 2.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -0.6935 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.4231 0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8341 0.4237 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 1.8260 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 2.0375 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 2.6635 2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 3.1174 2.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3152 2.3353 3.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 3.0366 0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7416 3.5458 0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0163 4.8646 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 2.4675 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 2.2964 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 1.6307 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 2.1229 -1.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0961 3.6089 -0.9561 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3358 4.2822 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 1.4865 -1.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0609 2.1212 -2.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 1.6844 -3.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 2.3068 -4.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 0.9128 -3.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 1.6274 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3528 0.4112 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 1.6035 -0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0903 0.2582 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 0.1854 -0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0033 -1.1085 -1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -1.2652 -2.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -2.6479 -3.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -0.4138 -3.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.6693 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 0.3378 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -1.4186 3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -0.7074 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -1.6743 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 0.7568 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 1.1037 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -0.5747 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 2.0483 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 2.5807 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 2.9409 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 4.1568 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 2.5661 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 3.7689 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 4.7801 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 5.1839 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 5.6629 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 1.9432 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 4.1252 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6103 4.1412 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.4181 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 3.3886 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 1.9003 -5.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 2.0691 -4.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.2526 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.4917 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -0.5222 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.3660 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -0.5945 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 0.0996 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 0.9621 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -2.7593 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -3.3833 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -2.8120 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 10 8 1 0 26 60 1 6 8 7 1 0 10 46 1 6 7 6 2 0 11 12 1 1 26 6 1 0 24 25 1 1 11 10 1 0 17 18 1 0 24 19 1 0 3 2 1 1 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 50 1 6 17 51 1 6 19 53 1 6 8 44 1 1 7 43 1 0 5 41 1 0 5 42 1 0 28 63 1 6 27 61 1 0 27 62 1 0 9 45 1 0 12 47 1 0 12 48 1 0 12 49 1 0 25 57 1 0 25 58 1 0 25 59 1 0 18 52 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 54 1 0 22 55 1 0 22 56 1 0 31 64 1 0 31 65 1 0 31 66 1 0 M END PDB for NP0043509 (6,O,15,16-tetrahydrochenopodolin)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 2.574 -0.594 2.884 0.00 0.00 C+0 HETATM 2 C UNK 0 1.919 -0.694 1.510 0.00 0.00 C+0 HETATM 3 C UNK 0 2.302 0.423 0.489 0.00 0.00 C+0 HETATM 4 C UNK 0 3.834 0.424 0.283 0.00 0.00 C+0 HETATM 5 C UNK 0 1.871 1.826 0.974 0.00 0.00 C+0 HETATM 6 C UNK 0 0.374 2.038 1.006 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.214 2.664 2.047 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.649 3.117 2.081 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.315 2.335 3.052 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.273 3.037 0.670 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.742 3.546 0.529 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.016 4.865 1.251 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.704 2.467 0.952 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.120 2.296 2.087 0.00 0.00 O+0 HETATM 15 O UNK 0 -4.946 1.631 -0.111 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.211 2.123 -1.245 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.096 3.609 -0.956 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.336 4.282 -1.170 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.799 1.486 -1.337 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.061 2.121 -2.410 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.335 1.684 -3.671 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.388 2.307 -4.649 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.236 0.913 -3.963 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.978 1.627 -0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.353 0.411 0.911 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.406 1.603 -0.237 0.00 0.00 C+0 HETATM 27 C UNK 0 0.090 0.258 -0.802 0.00 0.00 C+0 HETATM 28 C UNK 0 1.620 0.185 -0.895 0.00 0.00 C+0 HETATM 29 O UNK 0 2.003 -1.109 -1.407 0.00 0.00 O+0 HETATM 30 C UNK 0 1.929 -1.265 -2.758 0.00 0.00 C+0 HETATM 31 C UNK 0 2.364 -2.648 -3.135 0.00 0.00 C+0 HETATM 32 O UNK 0 1.560 -0.414 -3.555 0.00 0.00 O+0 HETATM 33 H UNK 0 3.663 -0.669 2.822 0.00 0.00 H+0 HETATM 34 H UNK 0 2.313 0.338 3.393 0.00 0.00 H+0 HETATM 35 H UNK 0 2.227 -1.419 3.517 0.00 0.00 H+0 HETATM 36 H UNK 0 0.836 -0.707 1.672 0.00 0.00 H+0 HETATM 37 H UNK 0 2.176 -1.674 1.090 0.00 0.00 H+0 HETATM 38 H UNK 0 4.362 0.757 1.183 0.00 0.00 H+0 HETATM 39 H UNK 0 4.124 1.104 -0.526 0.00 0.00 H+0 HETATM 40 H UNK 0 4.204 -0.575 0.026 0.00 0.00 H+0 HETATM 41 H UNK 0 2.319 2.048 1.950 0.00 0.00 H+0 HETATM 42 H UNK 0 2.283 2.581 0.288 0.00 0.00 H+0 HETATM 43 H UNK 0 0.376 2.941 2.918 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.654 4.157 2.427 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.263 2.566 3.078 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.700 3.769 0.074 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.847 4.780 2.329 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.059 5.184 1.138 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.374 5.663 0.865 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.802 1.943 -2.147 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.344 4.125 -1.560 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.610 4.141 -2.094 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.902 0.418 -1.568 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.540 3.389 -4.674 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.579 1.900 -5.647 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.358 2.069 -4.370 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.631 0.253 1.718 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.330 0.492 1.382 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.375 -0.522 0.337 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.159 2.366 -0.990 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.262 -0.595 -0.214 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.342 0.100 -1.796 0.00 0.00 H+0 HETATM 63 H UNK 0 1.973 0.962 -1.589 0.00 0.00 H+0 HETATM 64 H UNK 0 2.315 -2.759 -4.222 0.00 0.00 H+0 HETATM 65 H UNK 0 1.698 -3.383 -2.678 0.00 0.00 H+0 HETATM 66 H UNK 0 3.396 -2.812 -2.815 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 CONECT 7 8 6 43 CONECT 8 10 7 9 44 CONECT 9 8 45 CONECT 10 8 46 11 24 CONECT 11 12 10 13 17 CONECT 12 11 47 48 49 CONECT 13 11 15 14 CONECT 14 13 CONECT 15 16 13 CONECT 16 15 17 19 50 CONECT 17 18 16 11 51 CONECT 18 17 52 CONECT 19 20 24 16 53 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 54 55 56 CONECT 23 21 CONECT 24 25 19 10 26 CONECT 25 24 57 58 59 CONECT 26 60 6 27 24 CONECT 27 26 28 61 62 CONECT 28 29 3 27 63 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 64 65 66 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 7 CONECT 44 8 CONECT 45 9 CONECT 46 10 CONECT 47 12 CONECT 48 12 CONECT 49 12 CONECT 50 16 CONECT 51 17 CONECT 52 18 CONECT 53 19 CONECT 54 22 CONECT 55 22 CONECT 56 22 CONECT 57 25 CONECT 58 25 CONECT 59 25 CONECT 60 26 CONECT 61 27 CONECT 62 27 CONECT 63 28 CONECT 64 31 CONECT 65 31 CONECT 66 31 MASTER 0 0 0 0 0 0 0 0 66 0 138 0 END SMILES for NP0043509 (6,O,15,16-tetrahydrochenopodolin)[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])=C3C([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 NP0043509 (6,O,15,16-tetrahydrochenopodolin)InChI=1S/C24H34O8/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/h8,14-20,27-28H,7,9-10H2,1-6H3/t14-,15+,16+,17+,18+,19-,20-,22-,23+,24+/m1/s1 3D Structure for NP0043509 (6,O,15,16-tetrahydrochenopodolin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C24H34O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 450.5280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 450.22537 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,3S,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}]hexadec-4-en-12-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,3S,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}]hexadec-4-en-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])=C3C([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/C24H34O8/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/h8,14-20,27-28H,7,9-10H2,1-6H3/t14-,15+,16+,17+,18+,19-,20-,22-,23+,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DGPMTEXRJCTZRY-UNNAIUMDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71746241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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