Showing NP-Card for (+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one (NP0035991)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:17:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:07:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035991 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one is found in Euphorbia micractina. It was first documented in 2011 (Tian, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one)Mrv1652306202121173D 69 72 0 0 0 0 999 V2000 -2.5115 2.5607 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 1.3478 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 1.4808 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 0.4201 -1.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4653 0.8770 -3.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8197 2.1045 -3.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 2.9999 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 2.8661 -4.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 4.2196 -4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 4.4048 -4.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 5.6142 -4.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 5.4877 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 6.6133 -4.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 7.8791 -4.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 8.0204 -4.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 6.8945 -4.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -0.2789 -3.9063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0296 -0.0173 -5.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -0.5443 -3.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5310 -0.1190 -1.9171 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4597 0.9039 -1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -1.3572 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -2.2881 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -1.4591 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -1.9938 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.0847 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -0.5299 1.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9888 -1.2021 2.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2367 -0.4388 2.5497 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0146 0.0668 1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1691 -1.2778 3.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7713 -2.6510 3.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -0.4390 4.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 2.6707 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 2.4733 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 3.4873 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.4650 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -0.4172 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 0.9682 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 4.9623 -4.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.6293 -3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 4.5081 -4.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 6.5003 -5.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 8.7552 -5.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 9.0082 -4.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 7.0359 -4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -1.1654 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -0.9025 -5.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 0.2140 -5.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 0.8161 -5.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 0.0401 -3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -1.6012 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 1.2181 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -2.0844 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -1.3345 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 -2.9881 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -1.1832 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 0.5562 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -2.1150 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -1.1306 3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 0.3868 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 0.2731 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -0.7436 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -3.1625 4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -3.2890 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -2.5671 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -0.8324 5.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 0.6106 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -0.4581 4.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4 20 1 0 0 0 0 2 3 2 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 2 30 1 0 0 0 0 20 21 1 6 0 0 0 17 18 1 0 0 0 0 28 29 1 0 0 0 0 5 6 1 0 0 0 0 20 19 1 0 0 0 0 31 32 1 1 0 0 0 19 17 1 0 0 0 0 6 7 1 0 0 0 0 17 5 1 0 0 0 0 7 8 2 0 0 0 0 5 4 1 0 0 0 0 7 9 1 0 0 0 0 22 24 1 0 0 0 0 31 33 1 0 0 0 0 22 23 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 24 26 2 0 0 0 0 24 25 1 0 0 0 0 16 11 1 0 0 0 0 28 27 1 0 0 0 0 11 12 2 0 0 0 0 31 28 1 0 0 0 0 12 13 1 0 0 0 0 27 31 1 0 0 0 0 13 14 2 0 0 0 0 4 3 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 20 22 1 0 0 0 0 2 1 1 0 0 0 0 26 57 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 4 38 1 1 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 17 47 1 6 0 0 0 5 39 1 1 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 58 1 1 0 0 0 28 59 1 6 0 0 0 3 37 1 0 0 0 0 21 53 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 9 40 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 10 41 1 0 0 0 0 16 46 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 M END 3D MOL for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 -2.5115 2.5607 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 1.3478 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 1.4808 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 0.4201 -1.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4653 0.8770 -3.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8197 2.1045 -3.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 2.9999 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 2.8661 -4.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 4.2196 -4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 4.4048 -4.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 5.6142 -4.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 5.4877 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 6.6133 -4.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 7.8791 -4.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 8.0204 -4.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 6.8945 -4.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -0.2789 -3.9063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0296 -0.0173 -5.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -0.5443 -3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -0.1190 -1.9171 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4597 0.9039 -1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -1.3572 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -2.2881 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -1.4591 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -1.9938 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.0847 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -0.5299 1.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9888 -1.2021 2.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2367 -0.4388 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 0.0668 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.2778 3.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7713 -2.6510 3.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -0.4390 4.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 2.6707 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 2.4733 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 3.4873 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.4650 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -0.4172 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 0.9682 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 4.9623 -4.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.6293 -3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 4.5081 -4.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 6.5003 -5.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 8.7552 -5.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 9.0082 -4.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 7.0359 -4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -1.1654 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -0.9025 -5.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 0.2140 -5.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 0.8161 -5.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 0.0401 -3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -1.6012 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 1.2181 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -2.0844 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -1.3345 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 -2.9881 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -1.1832 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 0.5562 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -2.1150 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -1.1306 3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 0.3868 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 0.2731 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -0.7436 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -3.1625 4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -3.2890 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -2.5671 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -0.8324 5.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 0.6106 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -0.4581 4.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4 20 1 0 2 3 2 0 26 27 1 0 29 30 1 0 2 30 1 0 20 21 1 6 17 18 1 0 28 29 1 0 5 6 1 0 20 19 1 0 31 32 1 1 19 17 1 0 6 7 1 0 17 5 1 0 7 8 2 0 5 4 1 0 7 9 1 0 22 24 1 0 31 33 1 0 22 23 2 0 9 10 2 0 10 11 1 0 24 26 2 0 24 25 1 0 16 11 1 0 28 27 1 0 11 12 2 0 31 28 1 0 12 13 1 0 27 31 1 0 13 14 2 0 4 3 1 0 14 15 1 0 15 16 2 0 20 22 1 0 2 1 1 0 26 57 1 0 29 60 1 0 29 61 1 0 30 62 1 0 30 63 1 0 4 38 1 1 19 51 1 0 19 52 1 0 17 47 1 6 5 39 1 1 25 54 1 0 25 55 1 0 25 56 1 0 27 58 1 1 28 59 1 6 3 37 1 0 21 53 1 0 18 48 1 0 18 49 1 0 18 50 1 0 32 64 1 0 32 65 1 0 32 66 1 0 9 40 1 0 33 67 1 0 33 68 1 0 33 69 1 0 10 41 1 0 16 46 1 0 12 42 1 0 13 43 1 0 14 44 1 0 15 45 1 0 1 34 1 0 1 35 1 0 1 36 1 0 M END 3D SDF for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one)Mrv1652306202121173D 69 72 0 0 0 0 999 V2000 -2.5115 2.5607 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 1.3478 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 1.4808 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 0.4201 -1.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4653 0.8770 -3.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8197 2.1045 -3.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 2.9999 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 2.8661 -4.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 4.2196 -4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 4.4048 -4.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 5.6142 -4.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 5.4877 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 6.6133 -4.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 7.8791 -4.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 8.0204 -4.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 6.8945 -4.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -0.2789 -3.9063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0296 -0.0173 -5.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -0.5443 -3.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5310 -0.1190 -1.9171 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4597 0.9039 -1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -1.3572 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -2.2881 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -1.4591 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -1.9938 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.0847 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -0.5299 1.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9888 -1.2021 2.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2367 -0.4388 2.5497 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0146 0.0668 1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1691 -1.2778 3.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7713 -2.6510 3.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -0.4390 4.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 2.6707 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 2.4733 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 3.4873 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.4650 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -0.4172 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 0.9682 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 4.9623 -4.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.6293 -3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 4.5081 -4.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 6.5003 -5.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 8.7552 -5.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 9.0082 -4.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 7.0359 -4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -1.1654 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -0.9025 -5.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 0.2140 -5.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 0.8161 -5.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 0.0401 -3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -1.6012 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 1.2181 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -2.0844 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -1.3345 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 -2.9881 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -1.1832 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 0.5562 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -2.1150 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -1.1306 3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 0.3868 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 0.2731 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -0.7436 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -3.1625 4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -3.2890 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -2.5671 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -0.8324 5.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 0.6106 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -0.4581 4.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4 20 1 0 0 0 0 2 3 2 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 2 30 1 0 0 0 0 20 21 1 6 0 0 0 17 18 1 0 0 0 0 28 29 1 0 0 0 0 5 6 1 0 0 0 0 20 19 1 0 0 0 0 31 32 1 1 0 0 0 19 17 1 0 0 0 0 6 7 1 0 0 0 0 17 5 1 0 0 0 0 7 8 2 0 0 0 0 5 4 1 0 0 0 0 7 9 1 0 0 0 0 22 24 1 0 0 0 0 31 33 1 0 0 0 0 22 23 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 24 26 2 0 0 0 0 24 25 1 0 0 0 0 16 11 1 0 0 0 0 28 27 1 0 0 0 0 11 12 2 0 0 0 0 31 28 1 0 0 0 0 12 13 1 0 0 0 0 27 31 1 0 0 0 0 13 14 2 0 0 0 0 4 3 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 20 22 1 0 0 0 0 2 1 1 0 0 0 0 26 57 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 4 38 1 1 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 17 47 1 6 0 0 0 5 39 1 1 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 58 1 1 0 0 0 28 59 1 6 0 0 0 3 37 1 0 0 0 0 21 53 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 9 40 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 10 41 1 0 0 0 0 16 46 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 M END > <DATABASE_ID> NP0035991 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]12C(=O)\C(=C([H])/[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])\C(=C([H])/[C@@]1([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(31)29(32)17-20(3)26(24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,32H,11,13,17H2,1-5H3/b14-12+,18-15-,19-16-/t20-,22-,23-,24-,26-,29+/m0/s1 > <INCHI_KEY> NQXSTPNIDYJOBI-IGMPKCHUSA-N > <FORMULA> C29H36O4 > <MOLECULAR_WEIGHT> 448.603 > <EXACT_MASS> 448.261359639 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 51.397305981206244 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3Z,5S,7S,10Z,12S,13S,14S)-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-13-yl (2E)-3-phenylprop-2-enoate > <ALOGPS_LOGP> 5.00 > <JCHEM_LOGP> 6.277832053333333 > <ALOGPS_LOGS> -5.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.67619873299277 > <JCHEM_PKA_STRONGEST_BASIC> -3.8152306741889612 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 132.82799999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.50e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3Z,5S,7S,10Z,12S,13S,14S)-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-13-yl (2E)-3-phenylprop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 -2.5115 2.5607 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 1.3478 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 1.4808 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 0.4201 -1.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4653 0.8770 -3.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8197 2.1045 -3.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 2.9999 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 2.8661 -4.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 4.2196 -4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 4.4048 -4.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 5.6142 -4.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 5.4877 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 6.6133 -4.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 7.8791 -4.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 8.0204 -4.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 6.8945 -4.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -0.2789 -3.9063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0296 -0.0173 -5.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -0.5443 -3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -0.1190 -1.9171 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4597 0.9039 -1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -1.3572 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -2.2881 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -1.4591 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -1.9938 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.0847 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -0.5299 1.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9888 -1.2021 2.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2367 -0.4388 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 0.0668 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.2778 3.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7713 -2.6510 3.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -0.4390 4.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 2.6707 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 2.4733 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 3.4873 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.4650 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -0.4172 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 0.9682 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 4.9623 -4.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.6293 -3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 4.5081 -4.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 6.5003 -5.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 8.7552 -5.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 9.0082 -4.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 7.0359 -4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -1.1654 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -0.9025 -5.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 0.2140 -5.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 0.8161 -5.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 0.0401 -3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -1.6012 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 1.2181 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -2.0844 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -1.3345 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 -2.9881 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -1.1832 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 0.5562 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -2.1150 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -1.1306 3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 0.3868 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 0.2731 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -0.7436 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -3.1625 4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -3.2890 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -2.5671 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -0.8324 5.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 0.6106 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -0.4581 4.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4 20 1 0 2 3 2 0 26 27 1 0 29 30 1 0 2 30 1 0 20 21 1 6 17 18 1 0 28 29 1 0 5 6 1 0 20 19 1 0 31 32 1 1 19 17 1 0 6 7 1 0 17 5 1 0 7 8 2 0 5 4 1 0 7 9 1 0 22 24 1 0 31 33 1 0 22 23 2 0 9 10 2 0 10 11 1 0 24 26 2 0 24 25 1 0 16 11 1 0 28 27 1 0 11 12 2 0 31 28 1 0 12 13 1 0 27 31 1 0 13 14 2 0 4 3 1 0 14 15 1 0 15 16 2 0 20 22 1 0 2 1 1 0 26 57 1 0 29 60 1 0 29 61 1 0 30 62 1 0 30 63 1 0 4 38 1 1 19 51 1 0 19 52 1 0 17 47 1 6 5 39 1 1 25 54 1 0 25 55 1 0 25 56 1 0 27 58 1 1 28 59 1 6 3 37 1 0 21 53 1 0 18 48 1 0 18 49 1 0 18 50 1 0 32 64 1 0 32 65 1 0 32 66 1 0 9 40 1 0 33 67 1 0 33 68 1 0 33 69 1 0 10 41 1 0 16 46 1 0 12 42 1 0 13 43 1 0 14 44 1 0 15 45 1 0 1 34 1 0 1 35 1 0 1 36 1 0 M END PDB for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -2.511 2.561 1.611 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.477 1.348 0.711 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.040 1.481 -0.558 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.962 0.420 -1.634 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.465 0.877 -3.021 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.820 2.104 -3.399 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.557 3.000 -4.093 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.718 2.866 -4.448 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.779 4.220 -4.396 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.499 4.405 -4.036 0.00 0.00 C+0 HETATM 11 C UNK 0 0.275 5.614 -4.349 0.00 0.00 C+0 HETATM 12 C UNK 0 1.647 5.488 -4.606 0.00 0.00 C+0 HETATM 13 C UNK 0 2.427 6.613 -4.882 0.00 0.00 C+0 HETATM 14 C UNK 0 1.846 7.879 -4.893 0.00 0.00 C+0 HETATM 15 C UNK 0 0.487 8.020 -4.622 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.294 6.894 -4.347 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.978 -0.279 -3.906 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.030 -0.017 -5.404 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.549 -0.544 -3.406 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.531 -0.119 -1.917 0.00 0.00 C+0 HETATM 21 O UNK 0 0.460 0.904 -1.788 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.254 -1.357 -1.038 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.051 -2.288 -0.922 0.00 0.00 O+0 HETATM 24 C UNK 0 1.087 -1.459 -0.397 0.00 0.00 C+0 HETATM 25 C UNK 0 2.169 -1.994 -1.280 0.00 0.00 C+0 HETATM 26 C UNK 0 1.270 -1.085 0.881 0.00 0.00 C+0 HETATM 27 C UNK 0 0.317 -0.530 1.856 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.989 -1.202 2.198 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.237 -0.439 2.550 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.015 0.067 1.327 0.00 0.00 C+0 HETATM 31 C UNK 0 0.169 -1.278 3.183 0.00 0.00 C+0 HETATM 32 C UNK 0 0.771 -2.651 3.388 0.00 0.00 C+0 HETATM 33 C UNK 0 0.187 -0.439 4.439 0.00 0.00 C+0 HETATM 34 H UNK 0 -3.502 2.671 2.066 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.766 2.473 2.408 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.301 3.487 1.066 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.692 2.465 -0.876 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.614 -0.417 -1.360 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.558 0.968 -3.027 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.335 4.962 -4.957 0.00 0.00 H+0 HETATM 41 H UNK 0 0.045 3.629 -3.500 0.00 0.00 H+0 HETATM 42 H UNK 0 2.121 4.508 -4.601 0.00 0.00 H+0 HETATM 43 H UNK 0 3.489 6.500 -5.087 0.00 0.00 H+0 HETATM 44 H UNK 0 2.453 8.755 -5.106 0.00 0.00 H+0 HETATM 45 H UNK 0 0.033 9.008 -4.621 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.348 7.036 -4.120 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.590 -1.165 -3.690 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.698 -0.903 -5.957 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.052 0.214 -5.720 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.384 0.816 -5.698 0.00 0.00 H+0 HETATM 51 H UNK 0 0.179 0.040 -3.984 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.297 -1.601 -3.551 0.00 0.00 H+0 HETATM 53 H UNK 0 0.426 1.218 -0.866 0.00 0.00 H+0 HETATM 54 H UNK 0 3.122 -2.084 -0.748 0.00 0.00 H+0 HETATM 55 H UNK 0 2.329 -1.335 -2.139 0.00 0.00 H+0 HETATM 56 H UNK 0 1.901 -2.988 -1.652 0.00 0.00 H+0 HETATM 57 H UNK 0 2.283 -1.183 1.273 0.00 0.00 H+0 HETATM 58 H UNK 0 0.334 0.556 1.894 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.247 -2.115 1.668 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.888 -1.131 3.100 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.035 0.387 3.237 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.046 0.273 1.643 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.091 -0.744 0.598 0.00 0.00 H+0 HETATM 64 H UNK 0 0.269 -3.163 4.216 0.00 0.00 H+0 HETATM 65 H UNK 0 0.676 -3.289 2.503 0.00 0.00 H+0 HETATM 66 H UNK 0 1.835 -2.567 3.633 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.529 -0.832 5.168 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.058 0.611 4.248 0.00 0.00 H+0 HETATM 69 H UNK 0 1.183 -0.458 4.894 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 3 30 1 CONECT 3 2 4 37 CONECT 4 20 5 3 38 CONECT 5 6 17 4 39 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 40 CONECT 10 9 11 41 CONECT 11 10 16 12 CONECT 12 11 13 42 CONECT 13 12 14 43 CONECT 14 13 15 44 CONECT 15 14 16 45 CONECT 16 11 15 46 CONECT 17 18 19 5 47 CONECT 18 17 48 49 50 CONECT 19 20 17 51 52 CONECT 20 4 21 19 22 CONECT 21 20 53 CONECT 22 24 23 20 CONECT 23 22 CONECT 24 22 26 25 CONECT 25 24 54 55 56 CONECT 26 27 24 57 CONECT 27 26 28 31 58 CONECT 28 29 27 31 59 CONECT 29 30 28 60 61 CONECT 30 29 2 62 63 CONECT 31 32 33 28 27 CONECT 32 31 64 65 66 CONECT 33 31 67 68 69 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 9 CONECT 41 10 CONECT 42 12 CONECT 43 13 CONECT 44 14 CONECT 45 15 CONECT 46 16 CONECT 47 17 CONECT 48 18 CONECT 49 18 CONECT 50 18 CONECT 51 19 CONECT 52 19 CONECT 53 21 CONECT 54 25 CONECT 55 25 CONECT 56 25 CONECT 57 26 CONECT 58 27 CONECT 59 28 CONECT 60 29 CONECT 61 29 CONECT 62 30 CONECT 63 30 CONECT 64 32 CONECT 65 32 CONECT 66 32 CONECT 67 33 CONECT 68 33 CONECT 69 33 MASTER 0 0 0 0 0 0 0 0 69 0 144 0 END 3D PDB for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one)SMILES for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one)[H]O[C@@]12C(=O)\C(=C([H])/[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])\C(=C([H])/[C@@]1([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one)InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(31)29(32)17-20(3)26(24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,32H,11,13,17H2,1-5H3/b14-12+,18-15-,19-16-/t20-,22-,23-,24-,26-,29+/m0/s1 Structure for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one)3D Structure for NP0035991 ((+)-(5E,12E,2S,-3S,4S, 9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-14-one) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H36O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 448.6030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 448.26136 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3Z,5S,7S,10Z,12S,13S,14S)-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-13-yl (2E)-3-phenylprop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3Z,5S,7S,10Z,12S,13S,14S)-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-13-yl (2E)-3-phenylprop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]12C(=O)\C(=C([H])/[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])\C(=C([H])/[C@@]1([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(31)29(32)17-20(3)26(24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,32H,11,13,17H2,1-5H3/b14-12+,18-15-,19-16-/t20-,22-,23-,24-,26-,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NQXSTPNIDYJOBI-IGMPKCHUSA-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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