Showing NP-Card for spirioiridotectal C (NP0043108)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:36:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043108 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | spirioiridotectal C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | spirioiridotectal C is found in Iris tectorum. It was first documented in 2014 (Zhang, C.-L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043108 (spirioiridotectal C)Mrv1652306212102363D 81 83 0 0 0 0 999 V2000 -1.4763 4.9197 3.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 3.9968 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 4.1296 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 3.0973 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 2.8198 3.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6432 1.5046 3.8350 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7409 0.2579 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -0.1167 2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -0.5103 2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -0.2873 2.8866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6603 -1.3190 3.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -2.2011 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -3.1741 4.4163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5356 -4.4900 4.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.2371 2.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0927 -1.5332 1.8039 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1373 -1.2205 0.3059 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6654 -1.2747 -0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3317 0.1106 -0.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1741 0.3481 -1.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4833 1.8010 -1.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9823 2.0718 -1.7523 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5790 1.3071 -2.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 0.3042 -2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 1.3547 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 2.4870 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.5226 -3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 2.3609 -3.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -0.8292 -3.2065 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2899 -2.1897 -2.5762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4874 -2.4589 -1.2841 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8554 -3.8635 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -2.5515 -1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.4887 1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5116 -0.2175 1.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 4.7365 4.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 4.8005 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 5.9604 3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 3.4239 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 3.9368 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 5.1403 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 2.4716 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 3.6341 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 2.8036 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 1.4659 4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 1.5082 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -0.2904 3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 0.6844 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 -1.0287 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -1.3958 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6867 3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -1.2888 4.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -3.0086 5.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -3.0973 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -4.5074 4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -3.2821 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 -0.5986 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -2.1543 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -1.9349 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -0.2386 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 0.8739 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -0.3016 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 0.0933 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 2.4852 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 2.0179 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 1.8447 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 3.1287 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 0.3753 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 3.4502 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 2.5759 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 2.3658 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.8609 -4.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 -0.8050 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -0.7489 -4.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -2.2726 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.9549 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -3.9226 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -4.2174 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -4.5946 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 -3.2590 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -2.0507 0.8593 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 8 1 0 0 0 0 30 31 1 0 0 0 0 7 6 1 0 0 0 0 11 10 1 0 0 0 0 6 5 1 0 0 0 0 34 18 1 0 0 0 0 5 4 1 0 0 0 0 18 17 1 1 0 0 0 4 2 2 3 0 0 0 17 16 1 0 0 0 0 2 1 1 0 0 0 0 16 15 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 10 9 1 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 27 28 2 0 0 0 0 18 31 1 0 0 0 0 27 72 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 1 0 0 0 15 56 1 6 0 0 0 34 81 1 6 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 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 6 45 1 0 0 0 0 6 46 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 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 M END 3D MOL for NP0043108 (spirioiridotectal C)RDKit 3D 81 83 0 0 0 0 0 0 0 0999 V2000 -1.4763 4.9197 3.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 3.9968 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 4.1296 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 3.0973 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 2.8198 3.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 1.5046 3.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 0.2579 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -0.1167 2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -0.5103 2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -0.2873 2.8866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6603 -1.3190 3.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -2.2011 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -3.1741 4.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -4.4900 4.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.2371 2.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0927 -1.5332 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.2205 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -1.2747 -0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3317 0.1106 -0.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1741 0.3481 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 1.8010 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 2.0718 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 1.3071 -2.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 0.3042 -2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 1.3547 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 2.4870 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.5226 -3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 2.3609 -3.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -0.8292 -3.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -2.1897 -2.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -2.4589 -1.2841 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8554 -3.8635 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -2.5515 -1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.4887 1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5116 -0.2175 1.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 4.7365 4.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 4.8005 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 5.9604 3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 3.4239 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 3.9368 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 5.1403 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 2.4716 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 3.6341 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 2.8036 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 1.4659 4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 1.5082 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -0.2904 3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 0.6844 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 -1.0287 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -1.3958 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6867 3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -1.2888 4.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -3.0086 5.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -3.0973 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -4.5074 4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -3.2821 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 -0.5986 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -2.1543 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -1.9349 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -0.2386 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 0.8739 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -0.3016 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 0.0933 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 2.4852 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 2.0179 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 1.8447 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 3.1287 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 0.3753 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 3.4502 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 2.5759 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 2.3658 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.8609 -4.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 -0.8050 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -0.7489 -4.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -2.2726 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.9549 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -3.9226 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -4.2174 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -4.5946 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 -3.2590 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -2.0507 0.8593 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 8 1 0 30 31 1 0 7 6 1 0 11 10 1 0 6 5 1 0 34 18 1 0 5 4 1 0 18 17 1 1 4 2 2 3 17 16 1 0 2 1 1 0 16 15 1 0 2 3 1 0 20 21 1 0 21 22 1 0 10 9 1 0 22 23 1 0 18 19 1 0 19 20 1 0 27 28 2 0 18 31 1 0 27 72 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 1 15 56 1 6 34 81 1 6 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 8 47 1 0 8 48 1 0 8 49 1 0 6 45 1 0 6 46 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 22 66 1 0 22 67 1 0 23 68 1 0 21 64 1 0 21 65 1 0 M END 3D SDF for NP0043108 (spirioiridotectal C)Mrv1652306212102363D 81 83 0 0 0 0 999 V2000 -1.4763 4.9197 3.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 3.9968 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 4.1296 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 3.0973 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 2.8198 3.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6432 1.5046 3.8350 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7409 0.2579 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -0.1167 2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -0.5103 2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -0.2873 2.8866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6603 -1.3190 3.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -2.2011 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -3.1741 4.4163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5356 -4.4900 4.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.2371 2.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0927 -1.5332 1.8039 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1373 -1.2205 0.3059 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6654 -1.2747 -0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3317 0.1106 -0.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1741 0.3481 -1.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4833 1.8010 -1.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9823 2.0718 -1.7523 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5790 1.3071 -2.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 0.3042 -2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 1.3547 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 2.4870 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.5226 -3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 2.3609 -3.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -0.8292 -3.2065 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2899 -2.1897 -2.5762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4874 -2.4589 -1.2841 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8554 -3.8635 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -2.5515 -1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.4887 1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5116 -0.2175 1.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 4.7365 4.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 4.8005 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 5.9604 3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 3.4239 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 3.9368 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 5.1403 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 2.4716 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 3.6341 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 2.8036 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 1.4659 4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 1.5082 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -0.2904 3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 0.6844 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 -1.0287 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -1.3958 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6867 3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -1.2888 4.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -3.0086 5.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -3.0973 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -4.5074 4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -3.2821 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 -0.5986 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -2.1543 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -1.9349 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -0.2386 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 0.8739 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -0.3016 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 0.0933 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 2.4852 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 2.0179 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 1.8447 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 3.1287 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 0.3753 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 3.4502 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 2.5759 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 2.3658 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.8609 -4.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 -0.8050 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -0.7489 -4.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -2.2726 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.9549 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -3.9226 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -4.2174 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -4.5946 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 -3.2590 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -2.0507 0.8593 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 8 1 0 0 0 0 30 31 1 0 0 0 0 7 6 1 0 0 0 0 11 10 1 0 0 0 0 6 5 1 0 0 0 0 34 18 1 0 0 0 0 5 4 1 0 0 0 0 18 17 1 1 0 0 0 4 2 2 3 0 0 0 17 16 1 0 0 0 0 2 1 1 0 0 0 0 16 15 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 10 9 1 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 27 28 2 0 0 0 0 18 31 1 0 0 0 0 27 72 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 1 0 0 0 15 56 1 6 0 0 0 34 81 1 6 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 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 6 45 1 0 0 0 0 6 46 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 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 M END > <DATABASE_ID> NP0043108 > <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-MPQCGDHHSA-N > <FORMULA> C30H46O5 > <MOLECULAR_WEIGHT> 486.693 > <EXACT_MASS> 486.334524581 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 56.09666363116504 > <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'-[(1Z)-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'-[(1Z)-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 NP0043108 (spirioiridotectal C)RDKit 3D 81 83 0 0 0 0 0 0 0 0999 V2000 -1.4763 4.9197 3.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 3.9968 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 4.1296 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 3.0973 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 2.8198 3.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 1.5046 3.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 0.2579 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -0.1167 2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -0.5103 2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -0.2873 2.8866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6603 -1.3190 3.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -2.2011 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -3.1741 4.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -4.4900 4.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.2371 2.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0927 -1.5332 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.2205 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -1.2747 -0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3317 0.1106 -0.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1741 0.3481 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 1.8010 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 2.0718 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 1.3071 -2.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 0.3042 -2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 1.3547 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 2.4870 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.5226 -3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 2.3609 -3.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -0.8292 -3.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -2.1897 -2.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -2.4589 -1.2841 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8554 -3.8635 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -2.5515 -1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.4887 1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5116 -0.2175 1.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 4.7365 4.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 4.8005 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 5.9604 3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 3.4239 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 3.9368 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 5.1403 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 2.4716 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 3.6341 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 2.8036 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 1.4659 4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 1.5082 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -0.2904 3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 0.6844 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 -1.0287 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -1.3958 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6867 3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -1.2888 4.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -3.0086 5.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -3.0973 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -4.5074 4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -3.2821 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 -0.5986 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -2.1543 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -1.9349 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -0.2386 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 0.8739 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -0.3016 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 0.0933 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 2.4852 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 2.0179 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 1.8447 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 3.1287 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 0.3753 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 3.4502 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 2.5759 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 2.3658 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.8609 -4.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 -0.8050 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -0.7489 -4.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -2.2726 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.9549 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -3.9226 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -4.2174 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -4.5946 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 -3.2590 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -2.0507 0.8593 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 8 1 0 30 31 1 0 7 6 1 0 11 10 1 0 6 5 1 0 34 18 1 0 5 4 1 0 18 17 1 1 4 2 2 3 17 16 1 0 2 1 1 0 16 15 1 0 2 3 1 0 20 21 1 0 21 22 1 0 10 9 1 0 22 23 1 0 18 19 1 0 19 20 1 0 27 28 2 0 18 31 1 0 27 72 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 1 15 56 1 6 34 81 1 6 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 8 47 1 0 8 48 1 0 8 49 1 0 6 45 1 0 6 46 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 22 66 1 0 22 67 1 0 23 68 1 0 21 64 1 0 21 65 1 0 M END PDB for NP0043108 (spirioiridotectal C)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 -1.476 4.920 3.903 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.399 3.997 2.719 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.129 4.130 1.918 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.338 3.097 2.366 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.655 2.820 3.042 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.643 1.505 3.835 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.741 0.258 2.976 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.141 -0.117 2.557 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.693 -0.510 2.608 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.230 -0.287 2.887 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.660 -1.319 3.819 0.00 0.00 C+0 HETATM 12 C UNK 0 0.289 -2.201 3.458 0.00 0.00 C+0 HETATM 13 C UNK 0 0.905 -3.174 4.416 0.00 0.00 C+0 HETATM 14 O UNK 0 0.536 -4.490 4.035 0.00 0.00 O+0 HETATM 15 C UNK 0 0.760 -2.237 2.026 0.00 0.00 C+0 HETATM 16 C UNK 0 2.093 -1.533 1.804 0.00 0.00 C+0 HETATM 17 C UNK 0 2.137 -1.220 0.306 0.00 0.00 C+0 HETATM 18 C UNK 0 0.665 -1.275 -0.246 0.00 0.00 C+0 HETATM 19 C UNK 0 0.332 0.111 -0.950 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.174 0.348 -1.267 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.483 1.801 -1.661 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.982 2.072 -1.752 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.579 1.307 -2.791 0.00 0.00 O+0 HETATM 24 C UNK 0 1.196 0.304 -2.216 0.00 0.00 C+0 HETATM 25 C UNK 0 2.041 1.355 -2.388 0.00 0.00 C+0 HETATM 26 C UNK 0 2.265 2.487 -1.417 0.00 0.00 C+0 HETATM 27 C UNK 0 2.874 1.523 -3.626 0.00 0.00 C+0 HETATM 28 O UNK 0 3.765 2.361 -3.716 0.00 0.00 O+0 HETATM 29 C UNK 0 1.000 -0.829 -3.207 0.00 0.00 C+0 HETATM 30 C UNK 0 1.290 -2.190 -2.576 0.00 0.00 C+0 HETATM 31 C UNK 0 0.487 -2.459 -1.284 0.00 0.00 C+0 HETATM 32 C UNK 0 0.855 -3.864 -0.778 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.902 -2.551 -1.641 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.177 -1.489 1.061 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.512 -0.218 1.648 0.00 0.00 O+0 HETATM 36 H UNK 0 -2.342 4.737 4.543 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.587 4.801 4.531 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.522 5.960 3.566 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.090 3.424 1.083 0.00 0.00 H+0 HETATM 40 H UNK 0 0.742 3.937 2.552 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.045 5.140 1.506 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.151 2.472 1.493 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.927 3.634 3.720 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.440 2.804 2.276 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.764 1.466 4.489 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.500 1.508 4.523 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.767 -0.290 3.438 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.590 0.684 1.962 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.163 -1.029 1.951 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.904 -1.396 2.011 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.073 0.687 3.357 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.026 -1.289 4.843 0.00 0.00 H+0 HETATM 53 H UNK 0 0.574 -3.009 5.447 0.00 0.00 H+0 HETATM 54 H UNK 0 1.996 -3.097 4.401 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.437 -4.507 4.013 0.00 0.00 H+0 HETATM 56 H UNK 0 0.849 -3.282 1.724 0.00 0.00 H+0 HETATM 57 H UNK 0 2.152 -0.599 2.376 0.00 0.00 H+0 HETATM 58 H UNK 0 2.942 -2.154 2.108 0.00 0.00 H+0 HETATM 59 H UNK 0 2.796 -1.935 -0.196 0.00 0.00 H+0 HETATM 60 H UNK 0 2.604 -0.239 0.170 0.00 0.00 H+0 HETATM 61 H UNK 0 0.597 0.874 -0.213 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.515 -0.302 -2.077 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.790 0.093 -0.400 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.050 2.485 -0.924 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.024 2.018 -2.632 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.490 1.845 -0.809 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.153 3.129 -1.979 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.557 0.375 -2.513 0.00 0.00 H+0 HETATM 69 H UNK 0 2.266 3.450 -1.940 0.00 0.00 H+0 HETATM 70 H UNK 0 1.495 2.576 -0.650 0.00 0.00 H+0 HETATM 71 H UNK 0 3.230 2.366 -0.914 0.00 0.00 H+0 HETATM 72 H UNK 0 2.656 0.861 -4.472 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.025 -0.805 -3.593 0.00 0.00 H+0 HETATM 74 H UNK 0 1.634 -0.749 -4.090 0.00 0.00 H+0 HETATM 75 H UNK 0 2.366 -2.273 -2.381 0.00 0.00 H+0 HETATM 76 H UNK 0 1.050 -2.955 -3.327 0.00 0.00 H+0 HETATM 77 H UNK 0 1.868 -3.923 -0.372 0.00 0.00 H+0 HETATM 78 H UNK 0 0.138 -4.217 -0.031 0.00 0.00 H+0 HETATM 79 H UNK 0 0.791 -4.595 -1.594 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.003 -3.259 -2.302 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.094 -2.051 0.859 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 8 6 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 NP0043108 (spirioiridotectal C)[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 NP0043108 (spirioiridotectal C)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 NP0043108 (spirioiridotectal C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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'-[(1Z)-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'-[(1Z)-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-MPQCGDHHSA-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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