Showing NP-Card for (+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+ (NP0035986)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:16:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:07:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035986 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+ is found in Euphorbia micractina. It was first documented in 2011 (Tian, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+)Mrv1652306202121163D 70 74 0 0 0 0 999 V2000 -3.1714 -0.4294 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.9340 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -1.2855 -2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -1.9047 -3.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1551 -1.1628 -3.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3886 0.3200 -3.6965 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8358 0.6765 -3.3114 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2082 0.1961 -1.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7555 -1.1989 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 1.1249 -1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 0.9490 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3063 0.2543 0.5307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7687 1.0025 1.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2717 2.3556 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 3.2929 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 3.0966 2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 4.6107 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 5.7119 2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 7.0667 2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 8.1353 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 9.4430 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 9.6967 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 8.6448 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 7.3364 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 0.1814 2.8869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9257 0.8749 4.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -0.2265 2.2878 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2104 0.0626 0.7737 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9212 1.2813 0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -1.1330 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -2.2352 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -1.7540 -4.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7737 -2.9981 -5.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.8205 -5.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -0.8287 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.6620 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 -0.7398 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 -1.1572 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -2.8851 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -1.6858 -3.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 0.7781 -4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 0.7794 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.2650 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.7675 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -1.3114 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -1.9298 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -1.4575 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.7908 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.7262 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 0.9717 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 4.6408 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 5.6392 3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 7.9586 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 10.2624 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 10.7143 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 8.8428 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 6.5373 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -0.7395 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.1593 4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 1.7757 4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 0.2044 4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -1.2870 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 0.3393 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 1.9954 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -3.6622 -4.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -3.5619 -5.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -2.7296 -6.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 -1.3245 -5.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.0942 -4.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -0.5221 -6.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 8 11 1 0 0 0 0 4 3 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 28 29 1 1 0 0 0 25 26 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 27 1 0 0 0 0 32 33 1 6 0 0 0 27 25 1 0 0 0 0 14 15 1 0 0 0 0 25 13 1 0 0 0 0 15 16 2 0 0 0 0 13 12 1 0 0 0 0 15 17 1 0 0 0 0 30 2 1 0 0 0 0 32 34 1 0 0 0 0 30 31 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 24 19 1 0 0 0 0 5 4 1 0 0 0 0 19 20 2 0 0 0 0 32 5 1 0 0 0 0 20 21 1 0 0 0 0 4 32 1 0 0 0 0 21 22 2 0 0 0 0 12 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 28 30 1 0 0 0 0 11 10 1 0 0 0 0 12 28 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 3 38 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 12 49 1 6 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 25 58 1 1 0 0 0 13 50 1 1 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 4 39 1 6 0 0 0 5 40 1 6 0 0 0 11 48 1 6 0 0 0 29 64 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 17 51 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 18 52 1 0 0 0 0 24 57 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 M END 3D MOL for NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+)RDKit 3D 70 74 0 0 0 0 0 0 0 0999 V2000 -3.1714 -0.4294 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.9340 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -1.2855 -2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -1.9047 -3.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1551 -1.1628 -3.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3886 0.3200 -3.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 0.6765 -3.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 0.1961 -1.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7555 -1.1989 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 1.1249 -1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 0.9490 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3063 0.2543 0.5307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7687 1.0025 1.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2717 2.3556 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 3.2929 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 3.0966 2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 4.6107 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 5.7119 2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 7.0667 2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 8.1353 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 9.4430 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 9.6967 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 8.6448 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 7.3364 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 0.1814 2.8869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9257 0.8749 4.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -0.2265 2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 0.0626 0.7737 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9212 1.2813 0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -1.1330 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -2.2352 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -1.7540 -4.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7737 -2.9981 -5.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.8205 -5.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -0.8287 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.6620 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 -0.7398 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 -1.1572 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -2.8851 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -1.6858 -3.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 0.7781 -4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 0.7794 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.2650 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.7675 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -1.3114 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -1.9298 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -1.4575 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.7908 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.7262 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 0.9717 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 4.6408 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 5.6392 3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 7.9586 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 10.2624 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 10.7143 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 8.8428 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 6.5373 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -0.7395 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.1593 4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 1.7757 4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 0.2044 4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -1.2870 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 0.3393 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 1.9954 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -3.6622 -4.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -3.5619 -5.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -2.7296 -6.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 -1.3245 -5.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.0942 -4.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -0.5221 -6.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 8 11 1 0 4 3 1 0 6 7 1 0 8 7 1 0 28 29 1 1 25 26 1 0 5 6 1 0 13 14 1 0 28 27 1 0 32 33 1 6 27 25 1 0 14 15 1 0 25 13 1 0 15 16 2 0 13 12 1 0 15 17 1 0 30 2 1 0 32 34 1 0 30 31 2 0 17 18 2 0 18 19 1 0 2 3 2 0 2 1 1 0 24 19 1 0 5 4 1 0 19 20 2 0 32 5 1 0 20 21 1 0 4 32 1 0 21 22 2 0 12 11 1 0 22 23 1 0 23 24 2 0 28 30 1 0 11 10 1 0 12 28 1 0 8 9 1 6 8 10 1 0 3 38 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 12 49 1 6 27 62 1 0 27 63 1 0 25 58 1 1 13 50 1 1 1 35 1 0 1 36 1 0 1 37 1 0 4 39 1 6 5 40 1 6 11 48 1 6 29 64 1 0 26 59 1 0 26 60 1 0 26 61 1 0 33 65 1 0 33 66 1 0 33 67 1 0 17 51 1 0 34 68 1 0 34 69 1 0 34 70 1 0 18 52 1 0 24 57 1 0 20 53 1 0 21 54 1 0 22 55 1 0 23 56 1 0 9 45 1 0 9 46 1 0 9 47 1 0 M END 3D SDF for NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+)Mrv1652306202121163D 70 74 0 0 0 0 999 V2000 -3.1714 -0.4294 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.9340 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -1.2855 -2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -1.9047 -3.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1551 -1.1628 -3.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3886 0.3200 -3.6965 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8358 0.6765 -3.3114 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2082 0.1961 -1.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7555 -1.1989 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 1.1249 -1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 0.9490 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3063 0.2543 0.5307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7687 1.0025 1.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2717 2.3556 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 3.2929 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 3.0966 2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 4.6107 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 5.7119 2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 7.0667 2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 8.1353 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 9.4430 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 9.6967 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 8.6448 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 7.3364 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 0.1814 2.8869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9257 0.8749 4.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -0.2265 2.2878 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2104 0.0626 0.7737 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9212 1.2813 0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -1.1330 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -2.2352 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -1.7540 -4.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7737 -2.9981 -5.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.8205 -5.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -0.8287 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.6620 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 -0.7398 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 -1.1572 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -2.8851 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -1.6858 -3.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 0.7781 -4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 0.7794 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.2650 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.7675 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -1.3114 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -1.9298 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -1.4575 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.7908 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.7262 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 0.9717 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 4.6408 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 5.6392 3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 7.9586 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 10.2624 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 10.7143 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 8.8428 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 6.5373 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -0.7395 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.1593 4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 1.7757 4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 0.2044 4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -1.2870 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 0.3393 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 1.9954 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -3.6622 -4.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -3.5619 -5.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -2.7296 -6.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 -1.3245 -5.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.0942 -4.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -0.5221 -6.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 8 11 1 0 0 0 0 4 3 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 28 29 1 1 0 0 0 25 26 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 27 1 0 0 0 0 32 33 1 6 0 0 0 27 25 1 0 0 0 0 14 15 1 0 0 0 0 25 13 1 0 0 0 0 15 16 2 0 0 0 0 13 12 1 0 0 0 0 15 17 1 0 0 0 0 30 2 1 0 0 0 0 32 34 1 0 0 0 0 30 31 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 24 19 1 0 0 0 0 5 4 1 0 0 0 0 19 20 2 0 0 0 0 32 5 1 0 0 0 0 20 21 1 0 0 0 0 4 32 1 0 0 0 0 21 22 2 0 0 0 0 12 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 28 30 1 0 0 0 0 11 10 1 0 0 0 0 12 28 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 3 38 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 12 49 1 6 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 25 58 1 1 0 0 0 13 50 1 1 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 4 39 1 6 0 0 0 5 40 1 6 0 0 0 11 48 1 6 0 0 0 29 64 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 17 51 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 18 52 1 0 0 0 0 24 57 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 M END > <DATABASE_ID> NP0035986 > <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@]4(O[C@]4([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/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(18(2)16-29(23,32)25(17)31)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,32H,13-14,16H2,1-5H3/b12-11+,17-15-/t18-,20-,21+,23+,24-,26+,28+,29+/m0/s1 > <INCHI_KEY> QWCWFWSASCMKEX-ZWGNGGKISA-N > <FORMULA> C29H36O5 > <MOLECULAR_WEIGHT> 464.602 > <EXACT_MASS> 464.256274259 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 52.49138119448376 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl (2E)-3-phenylprop-2-enoate > <ALOGPS_LOGP> 4.53 > <JCHEM_LOGP> 5.638129696 > <ALOGPS_LOGS> -5.51 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.655393603342667 > <JCHEM_PKA_STRONGEST_BASIC> -3.824330837897917 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 131.2277 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.44e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl (2E)-3-phenylprop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+)RDKit 3D 70 74 0 0 0 0 0 0 0 0999 V2000 -3.1714 -0.4294 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.9340 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -1.2855 -2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -1.9047 -3.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1551 -1.1628 -3.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3886 0.3200 -3.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 0.6765 -3.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 0.1961 -1.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7555 -1.1989 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 1.1249 -1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 0.9490 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3063 0.2543 0.5307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7687 1.0025 1.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2717 2.3556 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 3.2929 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 3.0966 2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 4.6107 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 5.7119 2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 7.0667 2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 8.1353 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 9.4430 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 9.6967 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 8.6448 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 7.3364 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 0.1814 2.8869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9257 0.8749 4.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -0.2265 2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 0.0626 0.7737 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9212 1.2813 0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -1.1330 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -2.2352 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -1.7540 -4.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7737 -2.9981 -5.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.8205 -5.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -0.8287 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.6620 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 -0.7398 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 -1.1572 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -2.8851 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -1.6858 -3.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 0.7781 -4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 0.7794 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.2650 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.7675 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -1.3114 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -1.9298 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -1.4575 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.7908 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.7262 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 0.9717 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 4.6408 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 5.6392 3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 7.9586 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 10.2624 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 10.7143 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 8.8428 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 6.5373 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -0.7395 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.1593 4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 1.7757 4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 0.2044 4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -1.2870 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 0.3393 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 1.9954 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -3.6622 -4.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -3.5619 -5.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -2.7296 -6.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 -1.3245 -5.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.0942 -4.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -0.5221 -6.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 8 11 1 0 4 3 1 0 6 7 1 0 8 7 1 0 28 29 1 1 25 26 1 0 5 6 1 0 13 14 1 0 28 27 1 0 32 33 1 6 27 25 1 0 14 15 1 0 25 13 1 0 15 16 2 0 13 12 1 0 15 17 1 0 30 2 1 0 32 34 1 0 30 31 2 0 17 18 2 0 18 19 1 0 2 3 2 0 2 1 1 0 24 19 1 0 5 4 1 0 19 20 2 0 32 5 1 0 20 21 1 0 4 32 1 0 21 22 2 0 12 11 1 0 22 23 1 0 23 24 2 0 28 30 1 0 11 10 1 0 12 28 1 0 8 9 1 6 8 10 1 0 3 38 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 12 49 1 6 27 62 1 0 27 63 1 0 25 58 1 1 13 50 1 1 1 35 1 0 1 36 1 0 1 37 1 0 4 39 1 6 5 40 1 6 11 48 1 6 29 64 1 0 26 59 1 0 26 60 1 0 26 61 1 0 33 65 1 0 33 66 1 0 33 67 1 0 17 51 1 0 34 68 1 0 34 69 1 0 34 70 1 0 18 52 1 0 24 57 1 0 20 53 1 0 21 54 1 0 22 55 1 0 23 56 1 0 9 45 1 0 9 46 1 0 9 47 1 0 M END PDB for NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+)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 -3.171 -0.429 -0.208 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.946 -0.934 -0.910 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.968 -1.286 -2.210 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.924 -1.905 -3.041 0.00 0.00 C+0 HETATM 5 C UNK 0 0.155 -1.163 -3.805 0.00 0.00 C+0 HETATM 6 C UNK 0 0.389 0.320 -3.696 0.00 0.00 C+0 HETATM 7 C UNK 0 1.836 0.677 -3.311 0.00 0.00 C+0 HETATM 8 C UNK 0 2.208 0.196 -1.932 0.00 0.00 C+0 HETATM 9 C UNK 0 2.756 -1.199 -1.812 0.00 0.00 C+0 HETATM 10 O UNK 0 2.963 1.125 -1.130 0.00 0.00 O+0 HETATM 11 C UNK 0 1.594 0.949 -0.762 0.00 0.00 C+0 HETATM 12 C UNK 0 1.306 0.254 0.531 0.00 0.00 C+0 HETATM 13 C UNK 0 1.769 1.002 1.787 0.00 0.00 C+0 HETATM 14 O UNK 0 1.272 2.356 1.755 0.00 0.00 O+0 HETATM 15 C UNK 0 2.080 3.293 2.318 0.00 0.00 C+0 HETATM 16 O UNK 0 3.134 3.097 2.896 0.00 0.00 O+0 HETATM 17 C UNK 0 1.443 4.611 2.124 0.00 0.00 C+0 HETATM 18 C UNK 0 2.026 5.712 2.620 0.00 0.00 C+0 HETATM 19 C UNK 0 1.481 7.067 2.465 0.00 0.00 C+0 HETATM 20 C UNK 0 2.369 8.135 2.289 0.00 0.00 C+0 HETATM 21 C UNK 0 1.895 9.443 2.162 0.00 0.00 C+0 HETATM 22 C UNK 0 0.526 9.697 2.221 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.367 8.645 2.412 0.00 0.00 C+0 HETATM 24 C UNK 0 0.108 7.336 2.539 0.00 0.00 C+0 HETATM 25 C UNK 0 1.067 0.181 2.887 0.00 0.00 C+0 HETATM 26 C UNK 0 0.926 0.875 4.233 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.300 -0.227 2.288 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.210 0.063 0.774 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.921 1.281 0.538 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.726 -1.133 -0.067 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.175 -2.235 -0.033 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.024 -1.754 -4.561 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.774 -2.998 -5.382 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.024 -0.821 -5.205 0.00 0.00 C+0 HETATM 35 H UNK 0 -4.084 -0.829 -0.663 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.229 0.662 -0.252 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.180 -0.740 0.843 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.926 -1.157 -2.713 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.634 -2.885 -2.664 0.00 0.00 H+0 HETATM 40 H UNK 0 1.093 -1.686 -3.978 0.00 0.00 H+0 HETATM 41 H UNK 0 0.195 0.778 -4.674 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.307 0.779 -2.987 0.00 0.00 H+0 HETATM 43 H UNK 0 2.533 0.265 -4.051 0.00 0.00 H+0 HETATM 44 H UNK 0 1.945 1.768 -3.365 0.00 0.00 H+0 HETATM 45 H UNK 0 3.404 -1.311 -0.936 0.00 0.00 H+0 HETATM 46 H UNK 0 1.948 -1.930 -1.727 0.00 0.00 H+0 HETATM 47 H UNK 0 3.360 -1.458 -2.687 0.00 0.00 H+0 HETATM 48 H UNK 0 0.942 1.791 -0.962 0.00 0.00 H+0 HETATM 49 H UNK 0 1.798 -0.726 0.548 0.00 0.00 H+0 HETATM 50 H UNK 0 2.861 0.972 1.876 0.00 0.00 H+0 HETATM 51 H UNK 0 0.518 4.641 1.562 0.00 0.00 H+0 HETATM 52 H UNK 0 2.973 5.639 3.153 0.00 0.00 H+0 HETATM 53 H UNK 0 3.442 7.959 2.242 0.00 0.00 H+0 HETATM 54 H UNK 0 2.594 10.262 2.019 0.00 0.00 H+0 HETATM 55 H UNK 0 0.157 10.714 2.124 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.434 8.843 2.470 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.609 6.537 2.709 0.00 0.00 H+0 HETATM 58 H UNK 0 1.648 -0.740 3.040 0.00 0.00 H+0 HETATM 59 H UNK 0 1.906 1.159 4.627 0.00 0.00 H+0 HETATM 60 H UNK 0 0.307 1.776 4.166 0.00 0.00 H+0 HETATM 61 H UNK 0 0.455 0.204 4.960 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.482 -1.287 2.498 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.120 0.339 2.747 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.442 1.995 1.001 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.041 -3.662 -4.910 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.704 -3.562 -5.509 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.393 -2.730 -6.373 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.989 -1.325 -5.324 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.194 0.094 -4.629 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.673 -0.522 -6.199 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 30 3 1 CONECT 3 4 2 38 CONECT 4 3 5 32 39 CONECT 5 6 4 32 40 CONECT 6 7 5 41 42 CONECT 7 6 8 43 44 CONECT 8 11 7 9 10 CONECT 9 8 45 46 47 CONECT 10 11 8 CONECT 11 8 12 10 48 CONECT 12 13 11 28 49 CONECT 13 14 25 12 50 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 51 CONECT 18 17 19 52 CONECT 19 18 24 20 CONECT 20 19 21 53 CONECT 21 20 22 54 CONECT 22 21 23 55 CONECT 23 22 24 56 CONECT 24 19 23 57 CONECT 25 26 27 13 58 CONECT 26 25 59 60 61 CONECT 27 28 25 62 63 CONECT 28 29 27 30 12 CONECT 29 28 64 CONECT 30 2 31 28 CONECT 31 30 CONECT 32 33 34 5 4 CONECT 33 32 65 66 67 CONECT 34 32 68 69 70 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 4 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 7 CONECT 45 9 CONECT 46 9 CONECT 47 9 CONECT 48 11 CONECT 49 12 CONECT 50 13 CONECT 51 17 CONECT 52 18 CONECT 53 20 CONECT 54 21 CONECT 55 22 CONECT 56 23 CONECT 57 24 CONECT 58 25 CONECT 59 26 CONECT 60 26 CONECT 61 26 CONECT 62 27 CONECT 63 27 CONECT 64 29 CONECT 65 33 CONECT 66 33 CONECT 67 33 CONECT 68 34 CONECT 69 34 CONECT 70 34 MASTER 0 0 0 0 0 0 0 0 70 0 148 0 END 3D PDB for NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+)SMILES for NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+)[H]O[C@@]12C(=O)\C(=C([H])/[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(O[C@]4([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 NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+)InChI=1S/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(18(2)16-29(23,32)25(17)31)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,32H,13-14,16H2,1-5H3/b12-11+,17-15-/t18-,20-,21+,23+,24-,26+,28+,29+/m0/s1 Structure for NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+)3D Structure for NP0035986 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H36O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 464.6020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 464.25627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl (2E)-3-phenylprop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-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@]4(O[C@]4([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/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(18(2)16-29(23,32)25(17)31)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,32H,13-14,16H2,1-5H3/b12-11+,17-15-/t18-,20-,21+,23+,24-,26+,28+,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QWCWFWSASCMKEX-ZWGNGGKISA-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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