Showing NP-Card for (2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+ (NP0042814)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:23:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+ is found in Lobophytum sp. (2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+ was first documented in 2013 (Zhao, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+)Mrv1652306212102233D 53 55 0 0 0 0 999 V2000 0.1840 -2.4149 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -1.9418 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 -0.4684 1.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0382 0.3609 0.6791 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2902 1.7136 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 2.9203 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 3.2993 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 3.9768 -0.2791 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0452 3.2940 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 1.8723 -1.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2464 1.2594 -2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 0.2830 -3.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.1055 -4.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -0.4248 -3.1183 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9795 -1.9396 -3.3836 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2305 -2.7343 -2.3507 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7774 -4.0059 -2.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -4.0655 -1.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0386 -4.6611 -2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 -4.5906 -0.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9601 -4.3091 0.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1944 -2.8193 1.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0557 -2.7140 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -3.4647 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -1.7711 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.4119 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -0.0127 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 -0.1739 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 0.4626 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 3.9044 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 3.8876 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 2.4317 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 4.6527 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 4.5575 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 1.5303 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 1.7166 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -0.0476 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.1255 -4.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.5536 -4.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -0.2626 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 0.0422 -3.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -2.1450 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -2.2642 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 -2.1554 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -4.1704 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -4.5606 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -5.7306 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -5.6771 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -4.1916 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -4.7984 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -4.7961 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -2.4082 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -2.8659 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 18 19 1 6 0 0 0 22 2 1 0 0 0 0 2 3 1 0 0 0 0 10 5 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 14 12 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 14 15 1 0 0 0 0 6 7 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 11 10 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 16 15 1 0 0 0 0 2 1 2 3 0 0 0 5 4 1 0 0 0 0 16 44 1 1 0 0 0 16 18 1 0 0 0 0 22 23 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 6 0 0 0 11 36 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 10 35 1 1 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 23 53 1 0 0 0 0 M END 3D MOL for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+)RDKit 3D 53 55 0 0 0 0 0 0 0 0999 V2000 0.1840 -2.4149 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -1.9418 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 -0.4684 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 0.3609 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 1.7136 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 2.9203 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 3.2993 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 3.9768 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 3.2940 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 1.8723 -1.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2464 1.2594 -2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 0.2830 -3.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.1055 -4.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -0.4248 -3.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -1.9396 -3.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -2.7343 -2.3507 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7774 -4.0059 -2.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -4.0655 -1.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0386 -4.6611 -2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 -4.5906 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -4.3091 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -2.8193 1.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0557 -2.7140 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -3.4647 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -1.7711 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.4119 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -0.0127 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 -0.1739 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 0.4626 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 3.9044 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 3.8876 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 2.4317 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 4.6527 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 4.5575 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 1.5303 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 1.7166 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -0.0476 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.1255 -4.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.5536 -4.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -0.2626 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 0.0422 -3.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -2.1450 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -2.2642 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 -2.1554 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -4.1704 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -4.5606 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -5.7306 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -5.6771 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -4.1916 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -4.7984 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -4.7961 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -2.4082 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -2.8659 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 18 19 1 6 22 2 1 0 2 3 1 0 10 5 1 0 18 20 1 0 20 21 1 0 21 22 1 0 14 12 1 0 5 6 2 0 6 8 1 0 8 9 1 0 10 9 1 0 14 15 1 0 6 7 1 0 12 11 2 0 12 13 1 0 11 10 1 0 16 17 1 0 18 17 1 0 16 15 1 0 2 1 2 3 5 4 1 0 16 44 1 1 16 18 1 0 22 23 1 0 14 40 1 0 14 41 1 0 15 42 1 0 15 43 1 0 19 45 1 0 19 46 1 0 19 47 1 0 20 48 1 0 20 49 1 0 21 50 1 0 21 51 1 0 22 52 1 6 11 36 1 0 4 28 1 0 4 29 1 0 3 26 1 0 3 27 1 0 10 35 1 1 8 33 1 0 8 34 1 0 7 30 1 0 7 31 1 0 7 32 1 0 13 37 1 0 13 38 1 0 13 39 1 0 1 24 1 0 1 25 1 0 23 53 1 0 M END 3D SDF for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+)Mrv1652306212102233D 53 55 0 0 0 0 999 V2000 0.1840 -2.4149 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -1.9418 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 -0.4684 1.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0382 0.3609 0.6791 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2902 1.7136 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 2.9203 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 3.2993 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 3.9768 -0.2791 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0452 3.2940 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 1.8723 -1.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2464 1.2594 -2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 0.2830 -3.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.1055 -4.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -0.4248 -3.1183 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9795 -1.9396 -3.3836 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2305 -2.7343 -2.3507 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7774 -4.0059 -2.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -4.0655 -1.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0386 -4.6611 -2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 -4.5906 -0.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9601 -4.3091 0.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1944 -2.8193 1.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0557 -2.7140 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -3.4647 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -1.7711 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.4119 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -0.0127 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 -0.1739 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 0.4626 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 3.9044 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 3.8876 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 2.4317 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 4.6527 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 4.5575 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 1.5303 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 1.7166 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -0.0476 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.1255 -4.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.5536 -4.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -0.2626 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 0.0422 -3.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -2.1450 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -2.2642 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 -2.1554 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -4.1704 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -4.5606 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -5.7306 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -5.6771 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -4.1916 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -4.7984 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -4.7961 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -2.4082 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -2.8659 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 18 19 1 6 0 0 0 22 2 1 0 0 0 0 2 3 1 0 0 0 0 10 5 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 14 12 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 14 15 1 0 0 0 0 6 7 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 11 10 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 16 15 1 0 0 0 0 2 1 2 3 0 0 0 5 4 1 0 0 0 0 16 44 1 1 0 0 0 16 18 1 0 0 0 0 22 23 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 6 0 0 0 11 36 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 10 35 1 1 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 23 53 1 0 0 0 0 M END > <DATABASE_ID> NP0042814 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])O[C@@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H30O3/c1-13-5-8-19-20(4,23-19)10-9-17(21)14(2)6-7-16-15(3)12-22-18(16)11-13/h11,17-19,21H,2,5-10,12H2,1,3-4H3/b13-11-/t17-,18+,19+,20+/m1/s1 > <INCHI_KEY> WQVISZIUCNALBN-KSFJOETBSA-N > <FORMULA> C20H30O3 > <MOLECULAR_WEIGHT> 318.457 > <EXACT_MASS> 318.219494826 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 53 > <JCHEM_AVERAGE_POLARIZABILITY> 37.06379120649294 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2Z,6S,8S,11R)-3,8,16-trimethyl-12-methylidene-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,15-dien-11-ol > <ALOGPS_LOGP> 3.22 > <JCHEM_LOGP> 3.170019610333333 > <ALOGPS_LOGS> -3.67 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.627876528457527 > <JCHEM_PKA_STRONGEST_BASIC> -2.9615668064526774 > <JCHEM_POLAR_SURFACE_AREA> 41.989999999999995 > <JCHEM_REFRACTIVITY> 93.72099999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.82e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2Z,6S,8S,11R)-3,8,16-trimethyl-12-methylidene-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,15-dien-11-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+)RDKit 3D 53 55 0 0 0 0 0 0 0 0999 V2000 0.1840 -2.4149 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -1.9418 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 -0.4684 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 0.3609 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 1.7136 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 2.9203 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 3.2993 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 3.9768 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 3.2940 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 1.8723 -1.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2464 1.2594 -2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 0.2830 -3.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.1055 -4.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -0.4248 -3.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -1.9396 -3.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -2.7343 -2.3507 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7774 -4.0059 -2.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -4.0655 -1.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0386 -4.6611 -2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 -4.5906 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -4.3091 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -2.8193 1.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0557 -2.7140 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -3.4647 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -1.7711 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.4119 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -0.0127 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 -0.1739 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 0.4626 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 3.9044 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 3.8876 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 2.4317 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 4.6527 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 4.5575 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 1.5303 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 1.7166 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -0.0476 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.1255 -4.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.5536 -4.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -0.2626 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 0.0422 -3.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -2.1450 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -2.2642 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 -2.1554 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -4.1704 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -4.5606 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -5.7306 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -5.6771 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -4.1916 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -4.7984 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -4.7961 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -2.4082 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -2.8659 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 18 19 1 6 22 2 1 0 2 3 1 0 10 5 1 0 18 20 1 0 20 21 1 0 21 22 1 0 14 12 1 0 5 6 2 0 6 8 1 0 8 9 1 0 10 9 1 0 14 15 1 0 6 7 1 0 12 11 2 0 12 13 1 0 11 10 1 0 16 17 1 0 18 17 1 0 16 15 1 0 2 1 2 3 5 4 1 0 16 44 1 1 16 18 1 0 22 23 1 0 14 40 1 0 14 41 1 0 15 42 1 0 15 43 1 0 19 45 1 0 19 46 1 0 19 47 1 0 20 48 1 0 20 49 1 0 21 50 1 0 21 51 1 0 22 52 1 6 11 36 1 0 4 28 1 0 4 29 1 0 3 26 1 0 3 27 1 0 10 35 1 1 8 33 1 0 8 34 1 0 7 30 1 0 7 31 1 0 7 32 1 0 13 37 1 0 13 38 1 0 13 39 1 0 1 24 1 0 1 25 1 0 23 53 1 0 M END PDB for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+)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 0.184 -2.415 1.796 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.983 -1.942 1.320 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.213 -0.468 1.008 0.00 0.00 C+0 HETATM 4 C UNK 0 0.038 0.361 0.679 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.290 1.714 0.120 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.038 2.920 0.640 0.00 0.00 C+0 HETATM 7 C UNK 0 0.621 3.299 1.918 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.537 3.977 -0.279 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.045 3.294 -1.434 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.993 1.872 -1.196 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.246 1.259 -2.347 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.643 0.283 -3.193 0.00 0.00 C+0 HETATM 13 C UNK 0 0.253 -0.106 -4.344 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.984 -0.425 -3.118 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.980 -1.940 -3.384 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.230 -2.734 -2.351 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.777 -4.006 -2.848 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.727 -4.066 -1.776 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.039 -4.661 -2.195 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.118 -4.591 -0.497 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.960 -4.309 0.751 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.194 -2.819 1.044 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.056 -2.714 2.177 0.00 0.00 O+0 HETATM 24 H UNK 0 0.335 -3.465 2.026 0.00 0.00 H+0 HETATM 25 H UNK 0 1.035 -1.771 1.995 0.00 0.00 H+0 HETATM 26 H UNK 0 -1.892 -0.412 0.150 0.00 0.00 H+0 HETATM 27 H UNK 0 -1.748 -0.013 1.852 0.00 0.00 H+0 HETATM 28 H UNK 0 0.661 -0.174 -0.049 0.00 0.00 H+0 HETATM 29 H UNK 0 0.650 0.463 1.582 0.00 0.00 H+0 HETATM 30 H UNK 0 -0.057 3.904 2.527 0.00 0.00 H+0 HETATM 31 H UNK 0 1.522 3.888 1.718 0.00 0.00 H+0 HETATM 32 H UNK 0 0.914 2.432 2.514 0.00 0.00 H+0 HETATM 33 H UNK 0 0.261 4.653 -0.600 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.348 4.558 0.170 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.028 1.530 -1.126 0.00 0.00 H+0 HETATM 36 H UNK 0 0.729 1.717 -2.513 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.298 -0.048 -5.289 0.00 0.00 H+0 HETATM 38 H UNK 0 0.627 -1.125 -4.216 0.00 0.00 H+0 HETATM 39 H UNK 0 1.123 0.554 -4.435 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.461 -0.263 -2.147 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.639 0.042 -3.866 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.569 -2.145 -4.379 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.026 -2.264 -3.414 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.503 -2.155 -1.797 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.862 -4.170 -1.668 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.215 -4.561 -3.271 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.071 -5.731 -1.962 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.996 -5.677 -0.593 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.106 -4.192 -0.369 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.938 -4.798 0.651 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.499 -4.796 1.620 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.755 -2.408 0.197 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.505 -2.866 2.965 0.00 0.00 H+0 CONECT 1 2 24 25 CONECT 2 22 3 1 CONECT 3 4 2 26 27 CONECT 4 3 5 28 29 CONECT 5 10 6 4 CONECT 6 5 8 7 CONECT 7 6 30 31 32 CONECT 8 6 9 33 34 CONECT 9 8 10 CONECT 10 5 9 11 35 CONECT 11 12 10 36 CONECT 12 14 11 13 CONECT 13 12 37 38 39 CONECT 14 12 15 40 41 CONECT 15 14 16 42 43 CONECT 16 17 15 44 18 CONECT 17 16 18 CONECT 18 19 20 17 16 CONECT 19 18 45 46 47 CONECT 20 18 21 48 49 CONECT 21 20 22 50 51 CONECT 22 2 21 23 52 CONECT 23 22 53 CONECT 24 1 CONECT 25 1 CONECT 26 3 CONECT 27 3 CONECT 28 4 CONECT 29 4 CONECT 30 7 CONECT 31 7 CONECT 32 7 CONECT 33 8 CONECT 34 8 CONECT 35 10 CONECT 36 11 CONECT 37 13 CONECT 38 13 CONECT 39 13 CONECT 40 14 CONECT 41 14 CONECT 42 15 CONECT 43 15 CONECT 44 16 CONECT 45 19 CONECT 46 19 CONECT 47 19 CONECT 48 20 CONECT 49 20 CONECT 50 21 CONECT 51 21 CONECT 52 22 CONECT 53 23 MASTER 0 0 0 0 0 0 0 0 53 0 110 0 END 3D PDB for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+)SMILES for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+)[H]O[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])O[C@@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] INCHI for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+)InChI=1S/C20H30O3/c1-13-5-8-19-20(4,23-19)10-9-17(21)14(2)6-7-16-15(3)12-22-18(16)11-13/h11,17-19,21H,2,5-10,12H2,1,3-4H3/b13-11-/t17-,18+,19+,20+/m1/s1 Structure for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+)3D Structure for NP0042814 ((2S*,7S*,8S*,11R*,1Z,3E)-7,8:2,16-diepoxycembra-1(15),3,12(20)-trien-11-o+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H30O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 318.4570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 318.21949 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2Z,6S,8S,11R)-3,8,16-trimethyl-12-methylidene-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,15-dien-11-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2Z,6S,8S,11R)-3,8,16-trimethyl-12-methylidene-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,15-dien-11-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])O[C@@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H30O3/c1-13-5-8-19-20(4,23-19)10-9-17(21)14(2)6-7-16-15(3)12-22-18(16)11-13/h11,17-19,21H,2,5-10,12H2,1,3-4H3/b13-11-/t17-,18+,19+,20+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WQVISZIUCNALBN-KSFJOETBSA-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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