Showing NP-Card for spirioiridotectal E (NP0043110)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:36:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043110 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | spirioiridotectal E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | spirioiridotectal E is found in Iris tectorum. It was first documented in 2014 (Zhang, C.-L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043110 (spirioiridotectal E)Mrv1652306212102363D 81 83 0 0 0 0 999 V2000 -5.9927 4.3278 3.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 3.5272 2.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1778 2.2711 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 3.9417 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 3.2877 2.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5925 2.5501 3.6858 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3492 1.7967 3.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 2.6474 3.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 0.4598 3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 -0.4811 2.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7469 -1.7096 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -2.9444 3.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 -4.1600 3.9433 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5213 -5.0371 3.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -3.1238 1.6519 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0161 -3.6380 0.6867 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4895 -3.2881 -0.7053 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5303 -2.1011 -0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0199 -0.8739 -1.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7339 0.4811 -1.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0793 1.6832 -1.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5918 2.9991 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1735 4.0890 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -1.2087 -2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.1579 -3.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -0.7590 -3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -1.4898 -5.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.6404 -5.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -1.6264 -3.3779 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0004 -2.7860 -2.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9766 -2.5255 -1.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5852 -3.7451 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.4475 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -1.7987 0.9888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5413 -0.8136 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 3.7308 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 4.6276 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 5.2383 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 1.6306 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 1.6719 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 2.5225 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 4.8639 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 2.6048 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 4.0741 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 1.8537 4.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 3.2570 4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 3.1322 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 3.4262 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 2.0858 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -0.0283 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 0.0016 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.5553 4.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 -3.9074 4.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 -4.6888 3.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -4.5041 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -3.8196 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -4.7159 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -3.1426 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -4.1754 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -3.0402 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -0.7305 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 0.5222 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 0.6105 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 1.6448 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 1.6610 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 3.1076 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 3.0641 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 4.0163 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -0.1121 -4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.1871 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.6496 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -1.5923 -5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -1.9412 -4.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -0.7675 -3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -3.6975 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -2.9609 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -4.0034 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -3.5232 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -4.6358 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -1.6910 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.4424 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 31 33 1 6 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 10 35 1 0 0 0 0 25 27 1 0 0 0 0 34 35 1 0 0 0 0 31 32 1 0 0 0 0 15 12 1 0 0 0 0 12 13 1 0 0 0 0 15 34 1 0 0 0 0 13 14 1 0 0 0 0 24 29 1 0 0 0 0 9 7 2 0 0 0 0 29 30 1 0 0 0 0 7 6 1 0 0 0 0 20 21 1 0 0 0 0 30 31 1 0 0 0 0 21 22 1 0 0 0 0 11 10 1 0 0 0 0 22 23 1 0 0 0 0 34 18 1 0 0 0 0 18 17 1 1 0 0 0 27 28 2 0 0 0 0 17 16 1 0 0 0 0 27 72 1 0 0 0 0 16 15 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 10 9 1 0 0 0 0 4 2 2 3 0 0 0 18 19 1 0 0 0 0 2 1 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 18 31 1 0 0 0 0 7 8 1 0 0 0 0 19 61 1 1 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 11 52 1 0 0 0 0 10 51 1 6 0 0 0 15 56 1 1 0 0 0 34 81 1 1 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 9 50 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 33 80 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 4 42 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 M END 3D MOL for NP0043110 (spirioiridotectal E)RDKit 3D 81 83 0 0 0 0 0 0 0 0999 V2000 -5.9927 4.3278 3.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 3.5272 2.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1778 2.2711 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 3.9417 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 3.2877 2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 2.5501 3.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 1.7967 3.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 2.6474 3.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 0.4598 3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 -0.4811 2.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7469 -1.7096 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -2.9444 3.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 -4.1600 3.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -5.0371 3.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -3.1238 1.6519 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0161 -3.6380 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -3.2881 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -2.1011 -0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0199 -0.8739 -1.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7339 0.4811 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 1.6832 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 2.9991 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 4.0890 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -1.2087 -2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.1579 -3.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -0.7590 -3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -1.4898 -5.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.6404 -5.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -1.6264 -3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -2.7860 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -2.5255 -1.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5852 -3.7451 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.4475 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -1.7987 0.9888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5413 -0.8136 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 3.7308 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 4.6276 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 5.2383 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 1.6306 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 1.6719 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 2.5225 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 4.8639 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 2.6048 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 4.0741 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 1.8537 4.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 3.2570 4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 3.1322 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 3.4262 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 2.0858 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -0.0283 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 0.0016 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.5553 4.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 -3.9074 4.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 -4.6888 3.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -4.5041 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -3.8196 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -4.7159 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -3.1426 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -4.1754 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -3.0402 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -0.7305 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 0.5222 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 0.6105 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 1.6448 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 1.6610 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 3.1076 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 3.0641 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 4.0163 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -0.1121 -4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.1871 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.6496 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -1.5923 -5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -1.9412 -4.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -0.7675 -3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -3.6975 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -2.9609 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -4.0034 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -3.5232 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -4.6358 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -1.6910 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.4424 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 31 33 1 6 19 24 1 0 24 25 2 0 11 12 2 0 25 26 1 0 10 35 1 0 25 27 1 0 34 35 1 0 31 32 1 0 15 12 1 0 12 13 1 0 15 34 1 0 13 14 1 0 24 29 1 0 9 7 2 0 29 30 1 0 7 6 1 0 20 21 1 0 30 31 1 0 21 22 1 0 11 10 1 0 22 23 1 0 34 18 1 0 18 17 1 1 27 28 2 0 17 16 1 0 27 72 1 0 16 15 1 0 6 5 1 0 5 4 1 0 10 9 1 0 4 2 2 3 18 19 1 0 2 1 1 0 19 20 1 0 2 3 1 0 18 31 1 0 7 8 1 0 19 61 1 1 29 73 1 0 29 74 1 0 30 75 1 0 30 76 1 0 11 52 1 0 10 51 1 6 15 56 1 1 34 81 1 1 17 59 1 0 17 60 1 0 16 57 1 0 16 58 1 0 9 50 1 0 20 62 1 0 20 63 1 0 33 80 1 0 26 69 1 0 26 70 1 0 26 71 1 0 32 77 1 0 32 78 1 0 32 79 1 0 13 53 1 0 13 54 1 0 14 55 1 0 6 45 1 0 6 46 1 0 22 66 1 0 22 67 1 0 23 68 1 0 21 64 1 0 21 65 1 0 5 43 1 0 5 44 1 0 4 42 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 3 41 1 0 8 47 1 0 8 48 1 0 8 49 1 0 M END 3D SDF for NP0043110 (spirioiridotectal E)Mrv1652306212102363D 81 83 0 0 0 0 999 V2000 -5.9927 4.3278 3.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 3.5272 2.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1778 2.2711 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 3.9417 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 3.2877 2.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5925 2.5501 3.6858 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3492 1.7967 3.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 2.6474 3.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 0.4598 3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 -0.4811 2.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7469 -1.7096 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -2.9444 3.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 -4.1600 3.9433 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5213 -5.0371 3.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -3.1238 1.6519 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0161 -3.6380 0.6867 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4895 -3.2881 -0.7053 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5303 -2.1011 -0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0199 -0.8739 -1.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7339 0.4811 -1.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0793 1.6832 -1.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5918 2.9991 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1735 4.0890 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -1.2087 -2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.1579 -3.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -0.7590 -3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -1.4898 -5.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.6404 -5.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -1.6264 -3.3779 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0004 -2.7860 -2.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9766 -2.5255 -1.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5852 -3.7451 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.4475 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -1.7987 0.9888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5413 -0.8136 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 3.7308 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 4.6276 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 5.2383 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 1.6306 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 1.6719 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 2.5225 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 4.8639 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 2.6048 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 4.0741 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 1.8537 4.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 3.2570 4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 3.1322 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 3.4262 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 2.0858 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -0.0283 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 0.0016 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.5553 4.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 -3.9074 4.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 -4.6888 3.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -4.5041 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -3.8196 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -4.7159 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -3.1426 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -4.1754 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -3.0402 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -0.7305 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 0.5222 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 0.6105 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 1.6448 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 1.6610 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 3.1076 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 3.0641 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 4.0163 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -0.1121 -4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.1871 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.6496 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -1.5923 -5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -1.9412 -4.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -0.7675 -3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -3.6975 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -2.9609 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -4.0034 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -3.5232 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -4.6358 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -1.6910 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.4424 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 31 33 1 6 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 10 35 1 0 0 0 0 25 27 1 0 0 0 0 34 35 1 0 0 0 0 31 32 1 0 0 0 0 15 12 1 0 0 0 0 12 13 1 0 0 0 0 15 34 1 0 0 0 0 13 14 1 0 0 0 0 24 29 1 0 0 0 0 9 7 2 0 0 0 0 29 30 1 0 0 0 0 7 6 1 0 0 0 0 20 21 1 0 0 0 0 30 31 1 0 0 0 0 21 22 1 0 0 0 0 11 10 1 0 0 0 0 22 23 1 0 0 0 0 34 18 1 0 0 0 0 18 17 1 1 0 0 0 27 28 2 0 0 0 0 17 16 1 0 0 0 0 27 72 1 0 0 0 0 16 15 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 10 9 1 0 0 0 0 4 2 2 3 0 0 0 18 19 1 0 0 0 0 2 1 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 18 31 1 0 0 0 0 7 8 1 0 0 0 0 19 61 1 1 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 11 52 1 0 0 0 0 10 51 1 6 0 0 0 15 56 1 1 0 0 0 34 81 1 1 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 9 50 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 33 80 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 4 42 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 M END > <DATABASE_ID> NP0043110 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C1=C([H])[C@@]([H])(O[C@]2([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]21[C@@]([H])(\C(=C(\C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O5/c1-20(2)8-6-9-21(3)16-24-17-23(19-33)26-12-14-30(28(26)35-24)27(10-7-15-31)25(22(4)18-32)11-13-29(30,5)34/h8,16-18,24,26-28,31,33-34H,6-7,9-15,19H2,1-5H3/b21-16+,25-22+/t24-,26-,27+,28+,29-,30-/m0/s1 > <INCHI_KEY> UAIWZHQILBAHGX-LLBXMLNSSA-N > <FORMULA> C30H46O5 > <MOLECULAR_WEIGHT> 486.693 > <EXACT_MASS> 486.334524581 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 56.53273246093251 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(1S,2S,2'S,4'aS,6R,7'aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-2-hydroxy-4'-(hydroxymethyl)-6-(3-hydroxypropyl)-2-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-5-ylidene]propanal > <ALOGPS_LOGP> 3.68 > <JCHEM_LOGP> 3.657206341 > <ALOGPS_LOGS> -4.96 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.217172627748877 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.375652529910788 > <JCHEM_PKA_STRONGEST_BASIC> -1.982636090108127 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 144.1539 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.30e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(1S,2S,2'S,4'aS,6R,7'aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-2-hydroxy-4'-(hydroxymethyl)-6-(3-hydroxypropyl)-2-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-5-ylidene]propanal > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043110 (spirioiridotectal E)RDKit 3D 81 83 0 0 0 0 0 0 0 0999 V2000 -5.9927 4.3278 3.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 3.5272 2.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1778 2.2711 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 3.9417 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 3.2877 2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 2.5501 3.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 1.7967 3.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 2.6474 3.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 0.4598 3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 -0.4811 2.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7469 -1.7096 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -2.9444 3.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 -4.1600 3.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -5.0371 3.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -3.1238 1.6519 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0161 -3.6380 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -3.2881 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -2.1011 -0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0199 -0.8739 -1.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7339 0.4811 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 1.6832 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 2.9991 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 4.0890 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -1.2087 -2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.1579 -3.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -0.7590 -3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -1.4898 -5.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.6404 -5.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -1.6264 -3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -2.7860 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -2.5255 -1.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5852 -3.7451 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.4475 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -1.7987 0.9888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5413 -0.8136 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 3.7308 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 4.6276 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 5.2383 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 1.6306 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 1.6719 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 2.5225 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 4.8639 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 2.6048 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 4.0741 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 1.8537 4.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 3.2570 4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 3.1322 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 3.4262 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 2.0858 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -0.0283 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 0.0016 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.5553 4.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 -3.9074 4.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 -4.6888 3.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -4.5041 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -3.8196 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -4.7159 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -3.1426 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -4.1754 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -3.0402 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -0.7305 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 0.5222 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 0.6105 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 1.6448 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 1.6610 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 3.1076 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 3.0641 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 4.0163 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -0.1121 -4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.1871 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.6496 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -1.5923 -5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -1.9412 -4.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -0.7675 -3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -3.6975 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -2.9609 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -4.0034 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -3.5232 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -4.6358 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -1.6910 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.4424 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 31 33 1 6 19 24 1 0 24 25 2 0 11 12 2 0 25 26 1 0 10 35 1 0 25 27 1 0 34 35 1 0 31 32 1 0 15 12 1 0 12 13 1 0 15 34 1 0 13 14 1 0 24 29 1 0 9 7 2 0 29 30 1 0 7 6 1 0 20 21 1 0 30 31 1 0 21 22 1 0 11 10 1 0 22 23 1 0 34 18 1 0 18 17 1 1 27 28 2 0 17 16 1 0 27 72 1 0 16 15 1 0 6 5 1 0 5 4 1 0 10 9 1 0 4 2 2 3 18 19 1 0 2 1 1 0 19 20 1 0 2 3 1 0 18 31 1 0 7 8 1 0 19 61 1 1 29 73 1 0 29 74 1 0 30 75 1 0 30 76 1 0 11 52 1 0 10 51 1 6 15 56 1 1 34 81 1 1 17 59 1 0 17 60 1 0 16 57 1 0 16 58 1 0 9 50 1 0 20 62 1 0 20 63 1 0 33 80 1 0 26 69 1 0 26 70 1 0 26 71 1 0 32 77 1 0 32 78 1 0 32 79 1 0 13 53 1 0 13 54 1 0 14 55 1 0 6 45 1 0 6 46 1 0 22 66 1 0 22 67 1 0 23 68 1 0 21 64 1 0 21 65 1 0 5 43 1 0 5 44 1 0 4 42 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 3 41 1 0 8 47 1 0 8 48 1 0 8 49 1 0 M END PDB for NP0043110 (spirioiridotectal E)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 -5.993 4.328 3.202 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.812 3.527 2.718 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.178 2.271 1.976 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.554 3.942 2.965 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.271 3.288 2.526 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.593 2.550 3.686 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.349 1.797 3.245 0.00 0.00 C+0 HETATM 8 C UNK 0 0.874 2.647 3.037 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.404 0.460 3.067 0.00 0.00 C+0 HETATM 10 C UNK 0 0.694 -0.481 2.647 0.00 0.00 C+0 HETATM 11 C UNK 0 0.747 -1.710 3.514 0.00 0.00 C+0 HETATM 12 C UNK 0 0.449 -2.944 3.068 0.00 0.00 C+0 HETATM 13 C UNK 0 0.523 -4.160 3.943 0.00 0.00 C+0 HETATM 14 O UNK 0 1.521 -5.037 3.452 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.045 -3.124 1.652 0.00 0.00 C+0 HETATM 16 C UNK 0 1.016 -3.638 0.687 0.00 0.00 C+0 HETATM 17 C UNK 0 0.490 -3.288 -0.705 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.530 -2.101 -0.551 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.020 -0.874 -1.418 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.734 0.481 -1.141 0.00 0.00 C+0 HETATM 21 C UNK 0 0.079 1.683 -1.633 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.592 2.999 -1.261 0.00 0.00 C+0 HETATM 23 O UNK 0 0.174 4.089 -1.760 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.060 -1.209 -2.927 0.00 0.00 C+0 HETATM 25 C UNK 0 1.038 -1.158 -3.726 0.00 0.00 C+0 HETATM 26 C UNK 0 2.429 -0.759 -3.299 0.00 0.00 C+0 HETATM 27 C UNK 0 0.983 -1.490 -5.188 0.00 0.00 C+0 HETATM 28 O UNK 0 1.991 -1.640 -5.872 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.449 -1.626 -3.378 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.000 -2.786 -2.550 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.977 -2.526 -1.028 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.585 -3.745 -0.316 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.885 -1.448 -0.751 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.472 -1.799 0.989 0.00 0.00 C+0 HETATM 35 O UNK 0 0.541 -0.814 1.263 0.00 0.00 O+0 HETATM 36 H UNK 0 -6.600 3.731 3.890 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.619 4.628 2.355 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.690 5.238 3.730 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.321 1.631 1.756 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.874 1.672 2.573 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.665 2.523 1.028 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.411 4.864 3.529 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.437 2.605 1.687 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.610 4.074 2.141 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.310 1.854 4.141 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.323 3.257 4.481 0.00 0.00 H+0 HETATM 47 H UNK 0 1.158 3.132 3.977 0.00 0.00 H+0 HETATM 48 H UNK 0 0.676 3.426 2.294 0.00 0.00 H+0 HETATM 49 H UNK 0 1.740 2.086 2.682 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.365 -0.028 3.229 0.00 0.00 H+0 HETATM 51 H UNK 0 1.671 0.002 2.729 0.00 0.00 H+0 HETATM 52 H UNK 0 1.068 -1.555 4.541 0.00 0.00 H+0 HETATM 53 H UNK 0 0.771 -3.907 4.979 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.436 -4.689 3.952 0.00 0.00 H+0 HETATM 55 H UNK 0 2.326 -4.504 3.331 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.888 -3.820 1.671 0.00 0.00 H+0 HETATM 57 H UNK 0 1.181 -4.716 0.785 0.00 0.00 H+0 HETATM 58 H UNK 0 1.981 -3.143 0.853 0.00 0.00 H+0 HETATM 59 H UNK 0 0.029 -4.175 -1.148 0.00 0.00 H+0 HETATM 60 H UNK 0 1.339 -3.040 -1.350 0.00 0.00 H+0 HETATM 61 H UNK 0 1.020 -0.731 -1.111 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.719 0.522 -1.615 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.917 0.611 -0.070 0.00 0.00 H+0 HETATM 64 H UNK 0 0.213 1.645 -2.720 0.00 0.00 H+0 HETATM 65 H UNK 0 1.087 1.661 -1.200 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.678 3.108 -0.176 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.594 3.064 -1.695 0.00 0.00 H+0 HETATM 68 H UNK 0 1.065 4.016 -1.378 0.00 0.00 H+0 HETATM 69 H UNK 0 2.897 -0.112 -4.051 0.00 0.00 H+0 HETATM 70 H UNK 0 2.461 -0.187 -2.370 0.00 0.00 H+0 HETATM 71 H UNK 0 3.054 -1.650 -3.175 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.009 -1.592 -5.643 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.488 -1.941 -4.422 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.126 -0.768 -3.316 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.440 -3.697 -2.791 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.033 -2.961 -2.879 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.555 -4.003 -0.761 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.807 -3.523 0.732 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.955 -4.636 -0.375 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.766 -1.691 -1.086 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.437 -1.442 1.364 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 4 1 3 CONECT 3 2 39 40 41 CONECT 4 5 2 42 CONECT 5 6 4 43 44 CONECT 6 7 5 45 46 CONECT 7 9 6 8 CONECT 8 7 47 48 49 CONECT 9 7 10 50 CONECT 10 35 11 9 51 CONECT 11 12 10 52 CONECT 12 11 15 13 CONECT 13 12 14 53 54 CONECT 14 13 55 CONECT 15 12 34 16 56 CONECT 16 17 15 57 58 CONECT 17 18 16 59 60 CONECT 18 34 17 19 31 CONECT 19 24 18 20 61 CONECT 20 21 19 62 63 CONECT 21 20 22 64 65 CONECT 22 21 23 66 67 CONECT 23 22 68 CONECT 24 19 25 29 CONECT 25 24 26 27 CONECT 26 25 69 70 71 CONECT 27 25 28 72 CONECT 28 27 CONECT 29 24 30 73 74 CONECT 30 29 31 75 76 CONECT 31 33 32 30 18 CONECT 32 31 77 78 79 CONECT 33 31 80 CONECT 34 35 15 18 81 CONECT 35 10 34 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 3 CONECT 41 3 CONECT 42 4 CONECT 43 5 CONECT 44 5 CONECT 45 6 CONECT 46 6 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 11 CONECT 53 13 CONECT 54 13 CONECT 55 14 CONECT 56 15 CONECT 57 16 CONECT 58 16 CONECT 59 17 CONECT 60 17 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 22 CONECT 68 23 CONECT 69 26 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 29 CONECT 74 29 CONECT 75 30 CONECT 76 30 CONECT 77 32 CONECT 78 32 CONECT 79 32 CONECT 80 33 CONECT 81 34 MASTER 0 0 0 0 0 0 0 0 81 0 166 0 END SMILES for NP0043110 (spirioiridotectal E)[H]OC([H])([H])C1=C([H])[C@@]([H])(O[C@]2([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]21[C@@]([H])(\C(=C(\C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043110 (spirioiridotectal E)InChI=1S/C30H46O5/c1-20(2)8-6-9-21(3)16-24-17-23(19-33)26-12-14-30(28(26)35-24)27(10-7-15-31)25(22(4)18-32)11-13-29(30,5)34/h8,16-18,24,26-28,31,33-34H,6-7,9-15,19H2,1-5H3/b21-16+,25-22+/t24-,26-,27+,28+,29-,30-/m0/s1 3D Structure for NP0043110 (spirioiridotectal E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H46O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 486.6930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 486.33452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(1S,2S,2'S,4'aS,6R,7'aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-2-hydroxy-4'-(hydroxymethyl)-6-(3-hydroxypropyl)-2-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-5-ylidene]propanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(1S,2S,2'S,4'aS,6R,7'aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-2-hydroxy-4'-(hydroxymethyl)-6-(3-hydroxypropyl)-2-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-5-ylidene]propanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])C1=C([H])[C@@]([H])(O[C@]2([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]21[C@@]([H])(\C(=C(\C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O5/c1-20(2)8-6-9-21(3)16-24-17-23(19-33)26-12-14-30(28(26)35-24)27(10-7-15-31)25(22(4)18-32)11-13-29(30,5)34/h8,16-18,24,26-28,31,33-34H,6-7,9-15,19H2,1-5H3/b21-16+,25-22+/t24-,26-,27+,28+,29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UAIWZHQILBAHGX-LLBXMLNSSA-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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