Showing NP-Card for Resinacein K (NP0017707)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:22:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017707 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Resinacein K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganoderenic Acid H is also known as ganoderenate H. Resinacein K is found in Ganoderma applanatum and Ganoderma resinaceum. It was first documented in 2018 (PMID: 29490285). Based on a literature review very few articles have been published on Ganoderenic Acid H. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017707 (Resinacein K)Mrv1652307042107273D 77 80 0 0 0 0 999 V2000 3.2633 1.5431 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 0.2575 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 0.1215 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -0.9316 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -1.9048 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.8920 1.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0594 -0.0562 0.8650 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2985 -0.5745 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3990 -0.0984 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5038 -0.7465 2.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4408 0.5766 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -0.5540 -0.7198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9476 -1.9433 -0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5338 -2.1877 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -3.3112 -1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.8816 -1.1762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0962 -0.4936 -2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.7021 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 0.4037 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 1.5889 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 2.7352 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 1.4323 -0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8170 0.0113 -0.2938 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4968 -0.3759 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 0.3592 0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8664 -0.7836 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 1.5373 1.4211 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4874 2.4376 0.8398 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4348 1.8280 -0.1169 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7163 2.3587 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4807 0.2973 -0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1666 -0.2436 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 -0.0863 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.1361 -0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8828 -1.5983 -0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4715 -1.7024 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -2.6749 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 2.3982 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 1.7875 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 1.3178 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 0.9913 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -1.9230 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -0.3607 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 1.0202 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -1.6858 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -0.1248 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3763 -0.3657 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.4541 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -0.6140 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 -2.1451 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -2.7044 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -1.3088 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 0.4931 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -0.4145 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 1.9169 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 1.9856 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 0.4612 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -1.3211 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -0.4436 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 -0.3954 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 -1.0087 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.6689 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 2.1227 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 1.2195 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 3.3322 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 2.9260 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 2.0579 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0276 2.7684 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 0.3111 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 -0.2320 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 -1.3246 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -1.0858 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6482 0.0381 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1123 0.6763 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 0.3797 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -2.2619 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -1.8785 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 19 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 23 12 1 0 0 0 0 34 25 1 0 0 0 0 23 16 1 0 0 0 0 36 18 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 6 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 6 0 0 0 30 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 6 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END 3D MOL for NP0017707 (Resinacein K)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 3.2633 1.5431 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 0.2575 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 0.1215 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -0.9316 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -1.9048 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.8920 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -0.0562 0.8650 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2985 -0.5745 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3990 -0.0984 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5038 -0.7465 2.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4408 0.5766 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -0.5540 -0.7198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9476 -1.9433 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 -2.1877 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -3.3112 -1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.8816 -1.1762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0962 -0.4936 -2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.7021 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 0.4037 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 1.5889 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 2.7352 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 1.4323 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 0.0113 -0.2938 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4968 -0.3759 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 0.3592 0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8664 -0.7836 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 1.5373 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 2.4376 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 1.8280 -0.1169 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7163 2.3587 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4807 0.2973 -0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1666 -0.2436 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 -0.0863 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.1361 -0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8828 -1.5983 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -1.7024 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -2.6749 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 2.3982 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 1.7875 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 1.3178 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 0.9913 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -1.9230 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -0.3607 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 1.0202 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -1.6858 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -0.1248 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3763 -0.3657 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.4541 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -0.6140 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 -2.1451 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -2.7044 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -1.3088 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 0.4931 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -0.4145 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 1.9169 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 1.9856 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 0.4612 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -1.3211 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -0.4436 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 -0.3954 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 -1.0087 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.6689 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 2.1227 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 1.2195 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 3.3322 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 2.9260 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 2.0579 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0276 2.7684 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 0.3111 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 -0.2320 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 -1.3246 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -1.0858 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6482 0.0381 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1123 0.6763 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 0.3797 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -2.2619 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -1.8785 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 1 19 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 1 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 23 12 1 0 34 25 1 0 23 16 1 0 36 18 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 6 42 1 0 6 43 1 0 7 44 1 6 8 45 1 0 8 46 1 0 8 47 1 0 11 48 1 0 12 49 1 6 13 50 1 0 13 51 1 0 17 52 1 0 17 53 1 0 17 54 1 0 22 55 1 0 22 56 1 0 24 57 1 0 24 58 1 0 24 59 1 0 26 60 1 0 26 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 28 65 1 0 28 66 1 0 29 67 1 6 30 68 1 0 32 69 1 0 32 70 1 0 32 71 1 0 33 72 1 0 33 73 1 0 33 74 1 0 34 75 1 6 35 76 1 0 35 77 1 0 M END 3D SDF for NP0017707 (Resinacein K)Mrv1652307042107273D 77 80 0 0 0 0 999 V2000 3.2633 1.5431 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 0.2575 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 0.1215 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -0.9316 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -1.9048 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.8920 1.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0594 -0.0562 0.8650 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2985 -0.5745 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3990 -0.0984 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5038 -0.7465 2.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4408 0.5766 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -0.5540 -0.7198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9476 -1.9433 -0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5338 -2.1877 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -3.3112 -1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.8816 -1.1762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0962 -0.4936 -2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.7021 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 0.4037 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 1.5889 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 2.7352 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 1.4323 -0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8170 0.0113 -0.2938 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4968 -0.3759 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 0.3592 0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8664 -0.7836 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 1.5373 1.4211 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4874 2.4376 0.8398 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4348 1.8280 -0.1169 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7163 2.3587 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4807 0.2973 -0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1666 -0.2436 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 -0.0863 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.1361 -0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8828 -1.5983 -0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4715 -1.7024 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -2.6749 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 2.3982 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 1.7875 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 1.3178 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 0.9913 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -1.9230 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -0.3607 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 1.0202 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -1.6858 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -0.1248 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3763 -0.3657 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.4541 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -0.6140 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 -2.1451 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -2.7044 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -1.3088 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 0.4931 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -0.4145 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 1.9169 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 1.9856 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 0.4612 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -1.3211 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -0.4436 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 -0.3954 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 -1.0087 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.6689 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 2.1227 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 1.2195 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 3.3322 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 2.9260 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 2.0579 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0276 2.7684 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 0.3111 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 -0.2320 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 -1.3246 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -1.0858 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6482 0.0381 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1123 0.6763 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 0.3797 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -2.2619 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -1.8785 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 19 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 23 12 1 0 0 0 0 34 25 1 0 0 0 0 23 16 1 0 0 0 0 36 18 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 6 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 6 0 0 0 30 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 6 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > <DATABASE_ID> NP0017707 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])[C@@]1([H])C([H])([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])C3=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18,21-22,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16-,18+,21-,22-,28-,29+,30-/m0/s1 > <INCHI_KEY> SXBOKJLQZQAVPU-MRRHUKJASA-N > <FORMULA> C30H40O7 > <MOLECULAR_WEIGHT> 512.643 > <EXACT_MASS> 512.277403628 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 56.50021186706692 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5Z)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid > <ALOGPS_LOGP> 3.75 > <JCHEM_LOGP> 3.821075275000001 > <ALOGPS_LOGS> -5.02 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 18.963697610285717 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.278999455723399 > <JCHEM_PKA_STRONGEST_BASIC> -0.7785286564115809 > <JCHEM_POLAR_SURFACE_AREA> 125.81 > <JCHEM_REFRACTIVITY> 138.93370000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.93e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5Z)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017707 (Resinacein K)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 3.2633 1.5431 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 0.2575 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 0.1215 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -0.9316 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -1.9048 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.8920 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -0.0562 0.8650 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2985 -0.5745 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3990 -0.0984 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5038 -0.7465 2.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4408 0.5766 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -0.5540 -0.7198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9476 -1.9433 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 -2.1877 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -3.3112 -1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.8816 -1.1762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0962 -0.4936 -2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.7021 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 0.4037 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 1.5889 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 2.7352 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 1.4323 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 0.0113 -0.2938 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4968 -0.3759 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 0.3592 0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8664 -0.7836 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 1.5373 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 2.4376 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 1.8280 -0.1169 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7163 2.3587 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4807 0.2973 -0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1666 -0.2436 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 -0.0863 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.1361 -0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8828 -1.5983 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -1.7024 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -2.6749 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 2.3982 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 1.7875 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 1.3178 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 0.9913 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -1.9230 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -0.3607 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 1.0202 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -1.6858 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -0.1248 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3763 -0.3657 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.4541 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -0.6140 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 -2.1451 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -2.7044 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -1.3088 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 0.4931 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -0.4145 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 1.9169 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 1.9856 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 0.4612 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -1.3211 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -0.4436 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 -0.3954 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 -1.0087 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.6689 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 2.1227 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 1.2195 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 3.3322 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 2.9260 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 2.0579 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0276 2.7684 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 0.3111 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 -0.2320 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 -1.3246 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -1.0858 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6482 0.0381 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1123 0.6763 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 0.3797 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -2.2619 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -1.8785 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 1 19 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 1 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 23 12 1 0 34 25 1 0 23 16 1 0 36 18 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 6 42 1 0 6 43 1 0 7 44 1 6 8 45 1 0 8 46 1 0 8 47 1 0 11 48 1 0 12 49 1 6 13 50 1 0 13 51 1 0 17 52 1 0 17 53 1 0 17 54 1 0 22 55 1 0 22 56 1 0 24 57 1 0 24 58 1 0 24 59 1 0 26 60 1 0 26 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 28 65 1 0 28 66 1 0 29 67 1 6 30 68 1 0 32 69 1 0 32 70 1 0 32 71 1 0 33 72 1 0 33 73 1 0 33 74 1 0 34 75 1 6 35 76 1 0 35 77 1 0 M END PDB for NP0017707 (Resinacein K)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 3.263 1.543 -1.450 0.00 0.00 C+0 HETATM 2 C UNK 0 3.297 0.258 -0.598 0.00 0.00 C+0 HETATM 3 C UNK 0 4.386 0.122 0.086 0.00 0.00 C+0 HETATM 4 C UNK 0 4.750 -0.932 0.965 0.00 0.00 C+0 HETATM 5 O UNK 0 4.067 -1.905 1.238 0.00 0.00 O+0 HETATM 6 C UNK 0 6.068 -0.892 1.636 0.00 0.00 C+0 HETATM 7 C UNK 0 7.059 -0.056 0.865 0.00 0.00 C+0 HETATM 8 C UNK 0 7.298 -0.575 -0.519 0.00 0.00 C+0 HETATM 9 C UNK 0 8.399 -0.098 1.561 0.00 0.00 C+0 HETATM 10 O UNK 0 8.504 -0.747 2.607 0.00 0.00 O+0 HETATM 11 O UNK 0 9.441 0.577 1.013 0.00 0.00 O+0 HETATM 12 C UNK 0 2.160 -0.554 -0.720 0.00 0.00 C+0 HETATM 13 C UNK 0 1.948 -1.943 -0.324 0.00 0.00 C+0 HETATM 14 C UNK 0 0.534 -2.188 -0.917 0.00 0.00 C+0 HETATM 15 O UNK 0 0.110 -3.311 -1.091 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.072 -0.882 -1.176 0.00 0.00 C+0 HETATM 17 C UNK 0 0.096 -0.494 -2.658 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.475 -0.702 -0.793 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.798 0.404 -0.122 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.950 1.589 -0.193 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.377 2.735 -0.043 0.00 0.00 O+0 HETATM 22 C UNK 0 0.544 1.432 -0.466 0.00 0.00 C+0 HETATM 23 C UNK 0 0.817 0.011 -0.294 0.00 0.00 C+0 HETATM 24 C UNK 0 0.497 -0.376 1.151 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.061 0.359 0.658 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.866 -0.784 1.673 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.452 1.537 1.421 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.487 2.438 0.840 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.435 1.828 -0.117 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.716 2.359 -0.011 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.481 0.297 -0.079 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.167 -0.244 1.117 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.316 -0.086 -1.303 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.092 -0.136 -0.337 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.883 -1.598 -0.619 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.471 -1.702 -1.166 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.257 -2.675 -1.927 0.00 0.00 O+0 HETATM 38 H UNK 0 2.949 2.398 -0.876 0.00 0.00 H+0 HETATM 39 H UNK 0 4.311 1.788 -1.796 0.00 0.00 H+0 HETATM 40 H UNK 0 2.733 1.318 -2.389 0.00 0.00 H+0 HETATM 41 H UNK 0 5.104 0.991 -0.054 0.00 0.00 H+0 HETATM 42 H UNK 0 6.468 -1.923 1.782 0.00 0.00 H+0 HETATM 43 H UNK 0 5.932 -0.361 2.624 0.00 0.00 H+0 HETATM 44 H UNK 0 6.786 1.020 0.889 0.00 0.00 H+0 HETATM 45 H UNK 0 7.211 -1.686 -0.488 0.00 0.00 H+0 HETATM 46 H UNK 0 6.721 -0.125 -1.320 0.00 0.00 H+0 HETATM 47 H UNK 0 8.376 -0.366 -0.778 0.00 0.00 H+0 HETATM 48 H UNK 0 10.414 0.454 1.253 0.00 0.00 H+0 HETATM 49 H UNK 0 1.993 -0.614 -1.905 0.00 0.00 H+0 HETATM 50 H UNK 0 1.706 -2.145 0.750 0.00 0.00 H+0 HETATM 51 H UNK 0 2.547 -2.704 -0.821 0.00 0.00 H+0 HETATM 52 H UNK 0 0.610 -1.309 -3.219 0.00 0.00 H+0 HETATM 53 H UNK 0 0.538 0.493 -2.789 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.936 -0.415 -3.113 0.00 0.00 H+0 HETATM 55 H UNK 0 0.713 1.917 -1.418 0.00 0.00 H+0 HETATM 56 H UNK 0 0.988 1.986 0.416 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.097 0.461 1.621 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.039 -1.321 1.237 0.00 0.00 H+0 HETATM 59 H UNK 0 1.442 -0.444 1.719 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.164 -0.395 2.472 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.798 -1.009 2.222 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.403 -1.669 1.263 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.580 2.123 1.756 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.898 1.220 2.424 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.020 3.332 0.343 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.122 2.926 1.645 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.079 2.058 -1.164 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.028 2.768 -0.852 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.067 0.311 2.048 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.278 -0.232 0.898 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.931 -1.325 1.190 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.754 -1.086 -1.216 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.648 0.038 -2.182 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.112 0.676 -1.424 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.827 0.380 -1.316 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.050 -2.262 0.222 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.593 -1.879 -1.429 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 12 CONECT 3 2 4 41 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 42 43 CONECT 7 6 8 9 44 CONECT 8 7 45 46 47 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 48 CONECT 12 2 13 23 49 CONECT 13 12 14 50 51 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 23 CONECT 17 16 52 53 54 CONECT 18 16 19 36 CONECT 19 18 20 25 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 55 56 CONECT 23 22 24 12 16 CONECT 24 23 57 58 59 CONECT 25 19 26 27 34 CONECT 26 25 60 61 62 CONECT 27 25 28 63 64 CONECT 28 27 29 65 66 CONECT 29 28 30 31 67 CONECT 30 29 68 CONECT 31 29 32 33 34 CONECT 32 31 69 70 71 CONECT 33 31 72 73 74 CONECT 34 31 35 25 75 CONECT 35 34 36 76 77 CONECT 36 35 37 18 CONECT 37 36 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 8 CONECT 47 8 CONECT 48 11 CONECT 49 12 CONECT 50 13 CONECT 51 13 CONECT 52 17 CONECT 53 17 CONECT 54 17 CONECT 55 22 CONECT 56 22 CONECT 57 24 CONECT 58 24 CONECT 59 24 CONECT 60 26 CONECT 61 26 CONECT 62 26 CONECT 63 27 CONECT 64 27 CONECT 65 28 CONECT 66 28 CONECT 67 29 CONECT 68 30 CONECT 69 32 CONECT 70 32 CONECT 71 32 CONECT 72 33 CONECT 73 33 CONECT 74 33 CONECT 75 34 CONECT 76 35 CONECT 77 35 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END SMILES for NP0017707 (Resinacein K)[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])[C@@]1([H])C([H])([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])C3=O)C([H])([H])[H] INCHI for NP0017707 (Resinacein K)InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18,21-22,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16-,18+,21-,22-,28-,29+,30-/m0/s1 3D Structure for NP0017707 (Resinacein K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H40O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 512.6430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 512.27740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5Z)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5Z)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CC(=O)\C=C(\C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18,21-22,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16?,18-,21?,22+,28+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SXBOKJLQZQAVPU-MRRHUKJASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA023685 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58802237 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131675986 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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