Showing NP-Card for Resinacein H (NP0017704)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:22:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017704 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Resinacein H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Resinacein H is found in Ganoderma resinaceum. It was first documented in 2018 (PMID: 29490285). Based on a literature review very few articles have been published on Resinacein H. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017704 (Resinacein H)Mrv1652307042107273D 80 83 0 0 0 0 999 V2000 7.1995 -1.4251 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 -1.7171 0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8970 -1.8518 0.4699 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3130 -0.6220 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -0.5931 -1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 0.5564 0.6973 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3605 1.6792 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2590 2.2326 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 2.7681 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 1.3170 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 1.1565 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 0.8098 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 0.0948 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 1.5609 -0.9908 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 3.0237 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 1.2609 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.7963 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 1.1567 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 1.0130 2.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 1.6993 1.3156 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7812 1.0373 0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6108 -0.4535 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -0.0515 0.9272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7334 -1.0446 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 0.7560 1.3827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3146 -0.1818 1.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6510 -1.1609 0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1975 -2.3051 1.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -1.6403 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1127 -3.0725 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 -1.6923 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.7017 -0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7547 0.3781 -1.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7405 1.4830 -1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2900 1.6350 -2.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 -2.9947 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -3.9853 1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -3.1396 1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2311 -1.8214 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -1.8757 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 -0.3269 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -0.9195 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -2.1059 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -2.6802 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 0.2187 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.9080 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 3.1597 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 2.6374 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 1.5154 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 3.5625 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 1.2428 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 3.6895 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 3.1334 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 3.2859 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 2.7987 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 1.5207 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -0.8596 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -0.7298 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -0.9794 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -1.5508 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -1.7770 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.4841 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 1.5972 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 1.2061 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 0.4613 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 -0.6733 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 -0.7468 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9526 -2.0852 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -3.1441 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 -3.5244 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -3.7655 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -0.8143 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 -2.5480 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -2.0148 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.2868 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -0.0552 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 0.7885 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 2.4918 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.1463 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 -2.4143 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 17 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 2 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 21 10 1 0 0 0 0 32 23 1 0 0 0 0 21 14 1 0 0 0 0 34 16 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 42 1 1 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 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 9 50 1 0 0 0 0 11 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 6 0 0 0 28 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 6 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 1 0 0 0 35 79 1 0 0 0 0 38 80 1 0 0 0 0 M END 3D MOL for NP0017704 (Resinacein H)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 7.1995 -1.4251 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 -1.7171 0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8970 -1.8518 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -0.6220 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -0.5931 -1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 0.5564 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 1.6792 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2590 2.2326 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 2.7681 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 1.3170 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 1.1565 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 0.8098 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 0.0948 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 1.5609 -0.9908 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 3.0237 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 1.2609 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.7963 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 1.1567 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 1.0130 2.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 1.6993 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 1.0373 0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6108 -0.4535 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -0.0515 0.9272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7334 -1.0446 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 0.7560 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -0.1818 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 -1.1609 0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1975 -2.3051 1.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -1.6403 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1127 -3.0725 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 -1.6923 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.7017 -0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7547 0.3781 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 1.4830 -1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2900 1.6350 -2.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 -2.9947 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -3.9853 1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -3.1396 1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2311 -1.8214 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -1.8757 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 -0.3269 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -0.9195 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -2.1059 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -2.6802 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 0.2187 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.9080 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 3.1597 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 2.6374 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 1.5154 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 3.5625 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 1.2428 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 3.6895 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 3.1334 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 3.2859 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 2.7987 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 1.5207 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -0.8596 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -0.7298 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -0.9794 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -1.5508 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -1.7770 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.4841 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 1.5972 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 1.2061 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 0.4613 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 -0.6733 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 -0.7468 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9526 -2.0852 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -3.1441 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 -3.5244 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -3.7655 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -0.8143 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 -2.5480 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -2.0148 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.2868 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -0.0552 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 0.7885 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 2.4918 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.1463 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 -2.4143 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 1 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 1 17 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 2 36 1 0 36 37 2 0 36 38 1 0 21 10 1 0 32 23 1 0 21 14 1 0 34 16 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 1 3 43 1 0 3 44 1 0 6 45 1 0 6 46 1 0 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 11 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 24 60 1 0 24 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 26 65 1 0 26 66 1 0 27 67 1 6 28 68 1 0 30 69 1 0 30 70 1 0 30 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 6 33 76 1 0 33 77 1 0 34 78 1 1 35 79 1 0 38 80 1 0 M END 3D SDF for NP0017704 (Resinacein H)Mrv1652307042107273D 80 83 0 0 0 0 999 V2000 7.1995 -1.4251 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 -1.7171 0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8970 -1.8518 0.4699 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3130 -0.6220 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -0.5931 -1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 0.5564 0.6973 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3605 1.6792 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2590 2.2326 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 2.7681 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 1.3170 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 1.1565 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 0.8098 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 0.0948 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 1.5609 -0.9908 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 3.0237 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 1.2609 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.7963 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 1.1567 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 1.0130 2.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 1.6993 1.3156 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7812 1.0373 0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6108 -0.4535 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -0.0515 0.9272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7334 -1.0446 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 0.7560 1.3827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3146 -0.1818 1.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6510 -1.1609 0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1975 -2.3051 1.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -1.6403 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1127 -3.0725 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 -1.6923 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.7017 -0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7547 0.3781 -1.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7405 1.4830 -1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2900 1.6350 -2.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 -2.9947 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -3.9853 1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -3.1396 1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2311 -1.8214 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -1.8757 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 -0.3269 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -0.9195 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -2.1059 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -2.6802 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 0.2187 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.9080 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 3.1597 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 2.6374 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 1.5154 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 3.5625 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 1.2428 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 3.6895 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 3.1334 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 3.2859 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 2.7987 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 1.5207 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -0.8596 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -0.7298 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -0.9794 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -1.5508 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -1.7770 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.4841 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 1.5972 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 1.2061 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 0.4613 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 -0.6733 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 -0.7468 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9526 -2.0852 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -3.1441 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 -3.5244 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -3.7655 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -0.8143 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 -2.5480 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -2.0148 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.2868 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -0.0552 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 0.7885 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 2.4918 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.1463 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 -2.4143 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 17 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 2 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 21 10 1 0 0 0 0 32 23 1 0 0 0 0 21 14 1 0 0 0 0 34 16 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 42 1 1 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 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 9 50 1 0 0 0 0 11 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 6 0 0 0 28 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 6 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 1 0 0 0 35 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > <DATABASE_ID> NP0017704 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@](O[H])(C1=C([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h12,15,17,19,21,32,34,38H,8-11,13-14H2,1-7H3,(H,36,37)/t15-,17-,19+,21-,27-,28+,29-,30-/m0/s1 > <INCHI_KEY> OJQDQVKLMQPWJL-CZCMAUKGSA-N > <FORMULA> C30H42O8 > <MOLECULAR_WEIGHT> 530.658 > <EXACT_MASS> 530.287968312 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 57.0332667134586 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,6S)-6-[(2S,5S,7S,9S,11R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid > <ALOGPS_LOGP> 2.87 > <JCHEM_LOGP> 2.1762015343333343 > <ALOGPS_LOGS> -4.49 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.027059123819999 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.177216316779804 > <JCHEM_PKA_STRONGEST_BASIC> -0.8070085869631104 > <JCHEM_POLAR_SURFACE_AREA> 149.2 > <JCHEM_REFRACTIVITY> 141.20710000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.70e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,6S)-6-[(2S,5S,7S,9S,11R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017704 (Resinacein H)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 7.1995 -1.4251 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 -1.7171 0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8970 -1.8518 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -0.6220 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -0.5931 -1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 0.5564 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 1.6792 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2590 2.2326 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 2.7681 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 1.3170 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 1.1565 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 0.8098 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 0.0948 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 1.5609 -0.9908 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 3.0237 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 1.2609 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.7963 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 1.1567 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 1.0130 2.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 1.6993 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 1.0373 0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6108 -0.4535 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -0.0515 0.9272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7334 -1.0446 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 0.7560 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -0.1818 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 -1.1609 0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1975 -2.3051 1.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -1.6403 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1127 -3.0725 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 -1.6923 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.7017 -0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7547 0.3781 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 1.4830 -1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2900 1.6350 -2.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 -2.9947 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -3.9853 1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -3.1396 1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2311 -1.8214 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -1.8757 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 -0.3269 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -0.9195 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -2.1059 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -2.6802 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 0.2187 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.9080 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 3.1597 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 2.6374 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 1.5154 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 3.5625 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 1.2428 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 3.6895 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 3.1334 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 3.2859 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 2.7987 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 1.5207 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -0.8596 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -0.7298 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -0.9794 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -1.5508 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -1.7770 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.4841 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 1.5972 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 1.2061 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 0.4613 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 -0.6733 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 -0.7468 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9526 -2.0852 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -3.1441 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 -3.5244 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -3.7655 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -0.8143 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 -2.5480 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -2.0148 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.2868 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -0.0552 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 0.7885 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 2.4918 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.1463 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 -2.4143 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 1 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 1 17 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 2 36 1 0 36 37 2 0 36 38 1 0 21 10 1 0 32 23 1 0 21 14 1 0 34 16 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 1 3 43 1 0 3 44 1 0 6 45 1 0 6 46 1 0 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 11 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 24 60 1 0 24 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 26 65 1 0 26 66 1 0 27 67 1 6 28 68 1 0 30 69 1 0 30 70 1 0 30 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 6 33 76 1 0 33 77 1 0 34 78 1 1 35 79 1 0 38 80 1 0 M END PDB for NP0017704 (Resinacein H)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 7.199 -1.425 -0.472 0.00 0.00 C+0 HETATM 2 C UNK 0 6.365 -1.717 0.754 0.00 0.00 C+0 HETATM 3 C UNK 0 4.897 -1.852 0.470 0.00 0.00 C+0 HETATM 4 C UNK 0 4.313 -0.622 -0.122 0.00 0.00 C+0 HETATM 5 O UNK 0 4.147 -0.593 -1.321 0.00 0.00 O+0 HETATM 6 C UNK 0 3.933 0.556 0.697 0.00 0.00 C+0 HETATM 7 C UNK 0 3.361 1.679 -0.119 0.00 0.00 C+0 HETATM 8 C UNK 0 4.259 2.233 -1.168 0.00 0.00 C+0 HETATM 9 O UNK 0 3.091 2.768 0.766 0.00 0.00 O+0 HETATM 10 C UNK 0 2.008 1.317 -0.684 0.00 0.00 C+0 HETATM 11 C UNK 0 1.755 1.157 -1.985 0.00 0.00 C+0 HETATM 12 C UNK 0 0.315 0.810 -2.133 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.222 0.095 -2.978 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.260 1.561 -0.991 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.001 3.024 -1.275 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.601 1.261 -0.574 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.798 0.796 0.676 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.825 1.157 1.719 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.096 1.013 2.907 0.00 0.00 O+0 HETATM 20 C UNK 0 0.497 1.699 1.316 0.00 0.00 C+0 HETATM 21 C UNK 0 0.781 1.037 0.024 0.00 0.00 C+0 HETATM 22 C UNK 0 0.611 -0.454 0.168 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.981 -0.052 0.927 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.733 -1.045 2.044 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.199 0.756 1.383 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.315 -0.182 1.674 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.651 -1.161 0.624 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.197 -2.305 1.255 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.552 -1.640 -0.259 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.113 -3.072 0.025 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.140 -1.692 -1.685 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.368 -0.702 -0.362 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.755 0.378 -1.345 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.740 1.483 -1.476 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.290 1.635 -2.788 0.00 0.00 O+0 HETATM 36 C UNK 0 6.863 -2.995 1.309 0.00 0.00 C+0 HETATM 37 O UNK 0 6.102 -3.985 1.345 0.00 0.00 O+0 HETATM 38 O UNK 0 8.152 -3.140 1.796 0.00 0.00 O+0 HETATM 39 H UNK 0 8.231 -1.821 -0.366 0.00 0.00 H+0 HETATM 40 H UNK 0 6.663 -1.876 -1.331 0.00 0.00 H+0 HETATM 41 H UNK 0 7.193 -0.327 -0.622 0.00 0.00 H+0 HETATM 42 H UNK 0 6.584 -0.920 1.497 0.00 0.00 H+0 HETATM 43 H UNK 0 4.322 -2.106 1.370 0.00 0.00 H+0 HETATM 44 H UNK 0 4.751 -2.680 -0.249 0.00 0.00 H+0 HETATM 45 H UNK 0 3.161 0.219 1.426 0.00 0.00 H+0 HETATM 46 H UNK 0 4.779 0.908 1.347 0.00 0.00 H+0 HETATM 47 H UNK 0 4.789 3.160 -0.784 0.00 0.00 H+0 HETATM 48 H UNK 0 3.625 2.637 -2.003 0.00 0.00 H+0 HETATM 49 H UNK 0 4.979 1.515 -1.558 0.00 0.00 H+0 HETATM 50 H UNK 0 2.897 3.563 0.200 0.00 0.00 H+0 HETATM 51 H UNK 0 2.434 1.243 -2.838 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.345 3.689 -0.487 0.00 0.00 H+0 HETATM 53 H UNK 0 1.104 3.133 -1.430 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.485 3.286 -2.211 0.00 0.00 H+0 HETATM 55 H UNK 0 0.368 2.799 1.254 0.00 0.00 H+0 HETATM 56 H UNK 0 1.291 1.521 2.029 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.287 -0.860 -0.297 0.00 0.00 H+0 HETATM 58 H UNK 0 0.606 -0.730 1.254 0.00 0.00 H+0 HETATM 59 H UNK 0 1.472 -0.979 -0.323 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.768 -1.551 1.966 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.542 -1.777 2.039 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.870 -0.484 3.016 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.428 1.597 0.727 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.886 1.206 2.370 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.220 0.461 1.897 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.129 -0.673 2.667 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.528 -0.747 0.039 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.953 -2.085 1.842 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.992 -3.144 0.156 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.670 -3.524 0.868 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.304 -3.765 -0.832 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.735 -0.814 -1.926 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.879 -2.548 -1.627 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.408 -2.015 -2.426 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.559 -1.287 -0.850 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.882 -0.055 -2.373 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.781 0.789 -1.107 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.230 2.492 -1.254 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.912 1.146 -3.373 0.00 0.00 H+0 HETATM 80 H UNK 0 8.730 -2.414 2.167 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 36 42 CONECT 3 2 4 43 44 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 45 46 CONECT 7 6 8 9 10 CONECT 8 7 47 48 49 CONECT 9 7 50 CONECT 10 7 11 21 CONECT 11 10 12 51 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 21 CONECT 15 14 52 53 54 CONECT 16 14 17 34 CONECT 17 16 18 23 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 55 56 CONECT 21 20 22 10 14 CONECT 22 21 57 58 59 CONECT 23 17 24 25 32 CONECT 24 23 60 61 62 CONECT 25 23 26 63 64 CONECT 26 25 27 65 66 CONECT 27 26 28 29 67 CONECT 28 27 68 CONECT 29 27 30 31 32 CONECT 30 29 69 70 71 CONECT 31 29 72 73 74 CONECT 32 29 33 23 75 CONECT 33 32 34 76 77 CONECT 34 33 35 16 78 CONECT 35 34 79 CONECT 36 2 37 38 CONECT 37 36 CONECT 38 36 80 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 3 CONECT 44 3 CONECT 45 6 CONECT 46 6 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 11 CONECT 52 15 CONECT 53 15 CONECT 54 15 CONECT 55 20 CONECT 56 20 CONECT 57 22 CONECT 58 22 CONECT 59 22 CONECT 60 24 CONECT 61 24 CONECT 62 24 CONECT 63 25 CONECT 64 25 CONECT 65 26 CONECT 66 26 CONECT 67 27 CONECT 68 28 CONECT 69 30 CONECT 70 30 CONECT 71 30 CONECT 72 31 CONECT 73 31 CONECT 74 31 CONECT 75 32 CONECT 76 33 CONECT 77 33 CONECT 78 34 CONECT 79 35 CONECT 80 38 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0017704 (Resinacein H)[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@](O[H])(C1=C([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0017704 (Resinacein H)InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h12,15,17,19,21,32,34,38H,8-11,13-14H2,1-7H3,(H,36,37)/t15-,17-,19+,21-,27-,28+,29-,30-/m0/s1 3D Structure for NP0017704 (Resinacein H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H42O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 530.6580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 530.28797 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,6S)-6-[(2S,5S,7S,9S,11R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,6S)-6-[(2S,5S,7S,9S,11R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CC(=O)C[C@](C)(O)C1=CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1C[C@@H]3O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h12,15,17,19,21,32,34,38H,8-11,13-14H2,1-7H3,(H,36,37)/t15?,17-,19?,21-,27-,28+,29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OJQDQVKLMQPWJL-CZCMAUKGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA023682 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442398 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590937 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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