Showing NP-Card for plakortoxide B (NP0043320)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:45:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:56 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043320 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | plakortoxide B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | plakortoxide B is found in Plakortis simplex. It was first documented in 2013 (Zhang, J., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043320 (plakortoxide B)Mrv1652306212102453D 51 52 0 0 0 0 999 V2000 -0.7130 -3.5307 3.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 -2.1585 3.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1163 -1.5395 2.4095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5927 -0.1660 1.9783 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3824 0.5150 0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8788 0.7235 1.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1308 1.5458 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -0.2246 -0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1700 -0.3686 -1.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9728 0.8936 -1.2448 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2958 1.8692 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -1.3042 -2.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -1.7474 -0.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3274 -2.0005 -0.7769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9936 -2.0416 -2.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5127 -2.1967 -2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -3.2384 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -2.9566 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -1.5080 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -0.8901 2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.9718 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -3.4695 4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 -3.9535 4.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -4.2203 3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -1.5029 4.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -2.2521 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -1.4458 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -2.2155 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.2581 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 0.4983 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.5145 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 1.2450 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -0.2412 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 1.7520 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 1.0154 3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 2.5044 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -1.2110 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 0.3119 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 0.6622 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 1.3890 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 2.7218 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 2.2599 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 1.3889 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -2.5106 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 -2.8541 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.1128 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -1.3824 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -2.1746 -3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -3.1482 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 -4.2334 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -3.6171 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 9 8 1 1 0 0 0 2 1 1 0 0 0 0 9 13 1 0 0 0 0 21 19 1 0 0 0 0 19 18 1 0 0 0 0 18 17 2 0 0 0 0 17 14 1 0 0 0 0 12 9 1 0 0 0 0 14 15 1 6 0 0 0 13 12 1 0 0 0 0 13 44 1 1 0 0 0 5 4 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 4 3 1 0 0 0 0 19 20 2 0 0 0 0 8 5 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 14 21 1 0 0 0 0 6 7 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 5 31 1 6 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 18 51 1 0 0 0 0 17 50 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 M END 3D MOL for NP0043320 (plakortoxide B)RDKit 3D 51 52 0 0 0 0 0 0 0 0999 V2000 -0.7130 -3.5307 3.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 -2.1585 3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.5395 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -0.1660 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 0.5150 0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8788 0.7235 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 1.5458 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -0.2246 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -0.3686 -1.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9728 0.8936 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 1.8692 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -1.3042 -2.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -1.7474 -0.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3274 -2.0005 -0.7769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9936 -2.0416 -2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -2.1967 -2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -3.2384 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -2.9566 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -1.5080 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -0.8901 2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.9718 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -3.4695 4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 -3.9535 4.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -4.2203 3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -1.5029 4.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -2.2521 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -1.4458 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -2.2155 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.2581 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 0.4983 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.5145 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 1.2450 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -0.2412 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 1.7520 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 1.0154 3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 2.5044 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -1.2110 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 0.3119 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 0.6622 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 1.3890 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 2.7218 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 2.2599 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 1.3889 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -2.5106 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 -2.8541 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.1128 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -1.3824 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -2.1746 -3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -3.1482 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 -4.2334 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -3.6171 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 9 8 1 1 2 1 1 0 9 13 1 0 21 19 1 0 19 18 1 0 18 17 2 0 17 14 1 0 12 9 1 0 14 15 1 6 13 12 1 0 13 44 1 1 5 4 1 0 9 10 1 0 5 6 1 0 4 3 1 0 19 20 2 0 8 5 1 0 10 11 1 0 13 14 1 0 15 16 1 0 14 21 1 0 6 7 1 0 8 37 1 0 8 38 1 0 5 31 1 6 4 29 1 0 4 30 1 0 3 27 1 0 3 28 1 0 2 25 1 0 2 26 1 0 1 22 1 0 1 23 1 0 1 24 1 0 18 51 1 0 17 50 1 0 15 45 1 0 15 46 1 0 10 39 1 0 10 40 1 0 6 32 1 0 6 33 1 0 11 41 1 0 11 42 1 0 11 43 1 0 16 47 1 0 16 48 1 0 16 49 1 0 7 34 1 0 7 35 1 0 7 36 1 0 M END 3D SDF for NP0043320 (plakortoxide B)Mrv1652306212102453D 51 52 0 0 0 0 999 V2000 -0.7130 -3.5307 3.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 -2.1585 3.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1163 -1.5395 2.4095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5927 -0.1660 1.9783 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3824 0.5150 0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8788 0.7235 1.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1308 1.5458 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -0.2246 -0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1700 -0.3686 -1.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9728 0.8936 -1.2448 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2958 1.8692 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -1.3042 -2.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -1.7474 -0.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3274 -2.0005 -0.7769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9936 -2.0416 -2.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5127 -2.1967 -2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -3.2384 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -2.9566 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -1.5080 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -0.8901 2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.9718 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -3.4695 4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 -3.9535 4.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -4.2203 3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -1.5029 4.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -2.2521 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -1.4458 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -2.2155 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.2581 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 0.4983 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.5145 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 1.2450 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -0.2412 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 1.7520 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 1.0154 3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 2.5044 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -1.2110 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 0.3119 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 0.6622 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 1.3890 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 2.7218 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 2.2599 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 1.3889 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -2.5106 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 -2.8541 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.1128 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -1.3824 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -2.1746 -3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -3.1482 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 -4.2334 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -3.6171 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 9 8 1 1 0 0 0 2 1 1 0 0 0 0 9 13 1 0 0 0 0 21 19 1 0 0 0 0 19 18 1 0 0 0 0 18 17 2 0 0 0 0 17 14 1 0 0 0 0 12 9 1 0 0 0 0 14 15 1 6 0 0 0 13 12 1 0 0 0 0 13 44 1 1 0 0 0 5 4 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 4 3 1 0 0 0 0 19 20 2 0 0 0 0 8 5 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 14 21 1 0 0 0 0 6 7 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 5 31 1 6 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 18 51 1 0 0 0 0 17 50 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 M END > <DATABASE_ID> NP0043320 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C([H])[C@@](OC1=O)(C([H])([H])C([H])([H])[H])[C@]1([H])O[C@@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C18H30O3/c1-5-9-10-14(6-2)13-18(8-4)16(21-18)17(7-3)12-11-15(19)20-17/h11-12,14,16H,5-10,13H2,1-4H3/t14-,16-,17-,18-/m0/s1 > <INCHI_KEY> UYKLIVZPURVAGU-DKIMLUQUSA-N > <FORMULA> C18H30O3 > <MOLECULAR_WEIGHT> 294.435 > <EXACT_MASS> 294.219494826 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 34.09557451116588 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-[(2S)-2-ethylhexyl]oxiran-2-yl]-2,5-dihydrofuran-2-one > <ALOGPS_LOGP> 5.58 > <JCHEM_LOGP> 5.4928072446666665 > <ALOGPS_LOGS> -6.21 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.249040760491673 > <JCHEM_POLAR_SURFACE_AREA> 38.83 > <JCHEM_REFRACTIVITY> 84.4831 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.82e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-[(2S)-2-ethylhexyl]oxiran-2-yl]furan-2-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0043320 (plakortoxide B)RDKit 3D 51 52 0 0 0 0 0 0 0 0999 V2000 -0.7130 -3.5307 3.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 -2.1585 3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.5395 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -0.1660 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 0.5150 0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8788 0.7235 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 1.5458 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -0.2246 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -0.3686 -1.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9728 0.8936 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 1.8692 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -1.3042 -2.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -1.7474 -0.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3274 -2.0005 -0.7769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9936 -2.0416 -2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -2.1967 -2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -3.2384 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -2.9566 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -1.5080 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -0.8901 2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.9718 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -3.4695 4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 -3.9535 4.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -4.2203 3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -1.5029 4.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -2.2521 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -1.4458 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -2.2155 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.2581 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 0.4983 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.5145 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 1.2450 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -0.2412 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 1.7520 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 1.0154 3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 2.5044 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -1.2110 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 0.3119 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 0.6622 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 1.3890 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 2.7218 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 2.2599 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 1.3889 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -2.5106 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 -2.8541 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.1128 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -1.3824 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -2.1746 -3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -3.1482 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 -4.2334 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -3.6171 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 9 8 1 1 2 1 1 0 9 13 1 0 21 19 1 0 19 18 1 0 18 17 2 0 17 14 1 0 12 9 1 0 14 15 1 6 13 12 1 0 13 44 1 1 5 4 1 0 9 10 1 0 5 6 1 0 4 3 1 0 19 20 2 0 8 5 1 0 10 11 1 0 13 14 1 0 15 16 1 0 14 21 1 0 6 7 1 0 8 37 1 0 8 38 1 0 5 31 1 6 4 29 1 0 4 30 1 0 3 27 1 0 3 28 1 0 2 25 1 0 2 26 1 0 1 22 1 0 1 23 1 0 1 24 1 0 18 51 1 0 17 50 1 0 15 45 1 0 15 46 1 0 10 39 1 0 10 40 1 0 6 32 1 0 6 33 1 0 11 41 1 0 11 42 1 0 11 43 1 0 16 47 1 0 16 48 1 0 16 49 1 0 7 34 1 0 7 35 1 0 7 36 1 0 M END PDB for NP0043320 (plakortoxide B)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 -0.713 -3.531 3.903 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.214 -2.159 3.479 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.116 -1.540 2.410 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.593 -0.166 1.978 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.382 0.515 0.837 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.879 0.724 1.157 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.131 1.546 2.413 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.256 -0.225 -0.515 0.00 0.00 C+0 HETATM 9 C UNK 0 0.170 -0.369 -1.014 0.00 0.00 C+0 HETATM 10 C UNK 0 0.973 0.894 -1.245 0.00 0.00 C+0 HETATM 11 C UNK 0 0.296 1.869 -2.197 0.00 0.00 C+0 HETATM 12 O UNK 0 0.296 -1.304 -2.099 0.00 0.00 O+0 HETATM 13 C UNK 0 0.831 -1.747 -0.843 0.00 0.00 C+0 HETATM 14 C UNK 0 2.327 -2.001 -0.777 0.00 0.00 C+0 HETATM 15 C UNK 0 2.994 -2.042 -2.172 0.00 0.00 C+0 HETATM 16 C UNK 0 4.513 -2.197 -2.163 0.00 0.00 C+0 HETATM 17 C UNK 0 2.646 -3.238 0.002 0.00 0.00 C+0 HETATM 18 C UNK 0 3.301 -2.957 1.125 0.00 0.00 C+0 HETATM 19 C UNK 0 3.474 -1.508 1.151 0.00 0.00 C+0 HETATM 20 O UNK 0 4.023 -0.890 2.044 0.00 0.00 O+0 HETATM 21 O UNK 0 2.932 -0.972 0.027 0.00 0.00 O+0 HETATM 22 H UNK 0 -1.723 -3.470 4.319 0.00 0.00 H+0 HETATM 23 H UNK 0 -0.055 -3.954 4.668 0.00 0.00 H+0 HETATM 24 H UNK 0 -0.732 -4.220 3.053 0.00 0.00 H+0 HETATM 25 H UNK 0 -0.174 -1.503 4.357 0.00 0.00 H+0 HETATM 26 H UNK 0 0.808 -2.252 3.096 0.00 0.00 H+0 HETATM 27 H UNK 0 -2.132 -1.446 2.810 0.00 0.00 H+0 HETATM 28 H UNK 0 -1.170 -2.216 1.551 0.00 0.00 H+0 HETATM 29 H UNK 0 0.459 -0.258 1.683 0.00 0.00 H+0 HETATM 30 H UNK 0 -0.586 0.498 2.852 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.945 1.515 0.712 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.351 1.245 0.315 0.00 0.00 H+0 HETATM 33 H UNK 0 -3.392 -0.241 1.246 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.201 1.752 2.517 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.810 1.015 3.314 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.605 2.504 2.368 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.730 -1.211 -0.440 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.834 0.312 -1.278 0.00 0.00 H+0 HETATM 39 H UNK 0 1.955 0.662 -1.665 0.00 0.00 H+0 HETATM 40 H UNK 0 1.162 1.389 -0.286 0.00 0.00 H+0 HETATM 41 H UNK 0 0.954 2.722 -2.394 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.636 2.260 -1.777 0.00 0.00 H+0 HETATM 43 H UNK 0 0.063 1.389 -3.153 0.00 0.00 H+0 HETATM 44 H UNK 0 0.264 -2.511 -0.323 0.00 0.00 H+0 HETATM 45 H UNK 0 2.557 -2.854 -2.768 0.00 0.00 H+0 HETATM 46 H UNK 0 2.781 -1.113 -2.714 0.00 0.00 H+0 HETATM 47 H UNK 0 4.994 -1.382 -1.613 0.00 0.00 H+0 HETATM 48 H UNK 0 4.894 -2.175 -3.189 0.00 0.00 H+0 HETATM 49 H UNK 0 4.820 -3.148 -1.719 0.00 0.00 H+0 HETATM 50 H UNK 0 2.367 -4.233 -0.315 0.00 0.00 H+0 HETATM 51 H UNK 0 3.662 -3.617 1.892 0.00 0.00 H+0 CONECT 1 2 22 23 24 CONECT 2 3 1 25 26 CONECT 3 2 4 27 28 CONECT 4 5 3 29 30 CONECT 5 4 6 8 31 CONECT 6 5 7 32 33 CONECT 7 6 34 35 36 CONECT 8 9 5 37 38 CONECT 9 8 13 12 10 CONECT 10 9 11 39 40 CONECT 11 10 41 42 43 CONECT 12 9 13 CONECT 13 9 12 44 14 CONECT 14 17 15 13 21 CONECT 15 14 16 45 46 CONECT 16 15 47 48 49 CONECT 17 18 14 50 CONECT 18 19 17 51 CONECT 19 21 18 20 CONECT 20 19 CONECT 21 19 14 CONECT 22 1 CONECT 23 1 CONECT 24 1 CONECT 25 2 CONECT 26 2 CONECT 27 3 CONECT 28 3 CONECT 29 4 CONECT 30 4 CONECT 31 5 CONECT 32 6 CONECT 33 6 CONECT 34 7 CONECT 35 7 CONECT 36 7 CONECT 37 8 CONECT 38 8 CONECT 39 10 CONECT 40 10 CONECT 41 11 CONECT 42 11 CONECT 43 11 CONECT 44 13 CONECT 45 15 CONECT 46 15 CONECT 47 16 CONECT 48 16 CONECT 49 16 CONECT 50 17 CONECT 51 18 MASTER 0 0 0 0 0 0 0 0 51 0 104 0 END SMILES for NP0043320 (plakortoxide B)[H]C1=C([H])[C@@](OC1=O)(C([H])([H])C([H])([H])[H])[C@]1([H])O[C@@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0043320 (plakortoxide B)InChI=1S/C18H30O3/c1-5-9-10-14(6-2)13-18(8-4)16(21-18)17(7-3)12-11-15(19)20-17/h11-12,14,16H,5-10,13H2,1-4H3/t14-,16-,17-,18-/m0/s1 3D Structure for NP0043320 (plakortoxide B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C18H30O3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 294.4350 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 294.21949 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-[(2S)-2-ethylhexyl]oxiran-2-yl]-2,5-dihydrofuran-2-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-[(2S)-2-ethylhexyl]oxiran-2-yl]furan-2-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C1=C([H])[C@@](OC1=O)(C([H])([H])C([H])([H])[H])[C@]1([H])O[C@@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C18H30O3/c1-5-9-10-14(6-2)13-18(8-4)16(21-18)17(7-3)12-11-15(19)20-17/h11-12,14,16H,5-10,13H2,1-4H3/t14-,16-,17-,18-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UYKLIVZPURVAGU-DKIMLUQUSA-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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