Showing NP-Card for Igniarine (NP0017354)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:05:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:25:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017354 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Igniarine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Igniarine is found in Phellinus igniarius. It was first documented in 2018 (PMID: 29232973). Based on a literature review very few articles have been published on Igniarine. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017354 (Igniarine)Mrv1652307042107253D 77 81 0 0 0 0 999 V2000 8.4574 1.8584 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 1.2093 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 1.8595 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 0.9847 -0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 -0.2463 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -1.5017 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -2.5555 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -1.6282 -0.7364 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0592 -3.0789 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -0.7195 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4124 -0.8597 1.4554 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0829 -0.1984 1.8434 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7328 0.5254 0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6306 1.7140 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 0.8230 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 0.3178 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -0.0675 -1.9412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8348 -0.1170 -1.7847 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1149 -0.5997 -0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3823 -1.8522 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 0.0851 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3976 0.8977 -1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -1.3571 -0.8644 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7214 -1.4040 -0.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4439 -0.8550 0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7331 -0.4867 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.3248 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0594 0.1378 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 1.6025 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 0.4703 0.6869 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8706 1.8544 0.9971 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3990 1.7089 1.3283 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8447 -0.1287 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1638 1.0574 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8254 2.4710 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 2.5693 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 2.9431 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -1.2907 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.2915 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -3.5634 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -3.6007 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 0.3196 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -0.3605 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -1.8824 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 0.5118 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -0.9213 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 1.6736 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.5815 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.0381 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -1.0757 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 0.6630 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 0.8853 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -0.8013 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -1.6965 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -2.3333 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -2.5962 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 1.0100 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 0.3233 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 1.8799 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.9621 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -1.8087 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 -0.9464 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -2.4980 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 -1.7061 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 -1.0792 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -0.5063 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -0.3628 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 1.1210 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1858 2.0019 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 2.3947 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 1.3968 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 -0.2124 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 2.4587 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 2.3056 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 2.7620 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 1.3426 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 -0.9317 0.6946 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 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 16 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 5 33 2 0 0 0 0 33 2 1 0 0 0 0 19 10 1 0 0 0 0 30 21 1 0 0 0 0 19 13 1 0 0 0 0 32 15 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 8 38 1 6 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 1 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 20 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 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 1 0 0 0 26 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 1 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 M END 3D MOL for NP0017354 (Igniarine)RDKit 3D 77 81 0 0 0 0 0 0 0 0999 V2000 8.4574 1.8584 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 1.2093 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 1.8595 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 0.9847 -0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 -0.2463 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -1.5017 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -2.5555 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -1.6282 -0.7364 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0592 -3.0789 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -0.7195 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4124 -0.8597 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -0.1984 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 0.5254 0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6306 1.7140 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 0.8230 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 0.3178 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -0.0675 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 -0.1170 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -0.5997 -0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3823 -1.8522 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 0.0851 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3976 0.8977 -1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -1.3571 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 -1.4040 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 -0.8550 0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7331 -0.4867 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.3248 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0594 0.1378 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 1.6025 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 0.4703 0.6869 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8706 1.8544 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 1.7089 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -0.1287 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1638 1.0574 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8254 2.4710 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 2.5693 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 2.9431 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -1.2907 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.2915 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -3.5634 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -3.6007 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 0.3196 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -0.3605 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -1.8824 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 0.5118 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -0.9213 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 1.6736 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.5815 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.0381 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -1.0757 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 0.6630 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 0.8853 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -0.8013 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -1.6965 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -2.3333 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -2.5962 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 1.0100 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 0.3233 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 1.8799 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.9621 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -1.8087 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 -0.9464 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -2.4980 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 -1.7061 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 -1.0792 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -0.5063 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -0.3628 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 1.1210 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1858 2.0019 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 2.3947 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 1.3968 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 -0.2124 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 2.4587 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 2.3056 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 2.7620 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 1.3426 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 -0.9317 0.6946 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 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 16 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 5 33 2 0 33 2 1 0 19 10 1 0 30 21 1 0 19 13 1 0 32 15 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 8 38 1 6 9 39 1 0 9 40 1 0 9 41 1 0 10 42 1 1 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 14 47 1 0 14 48 1 0 14 49 1 0 17 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 20 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 25 64 1 1 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 29 70 1 0 29 71 1 0 30 72 1 1 31 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 33 77 1 0 M END 3D SDF for NP0017354 (Igniarine)Mrv1652307042107253D 77 81 0 0 0 0 999 V2000 8.4574 1.8584 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 1.2093 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 1.8595 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 0.9847 -0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 -0.2463 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -1.5017 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -2.5555 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -1.6282 -0.7364 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0592 -3.0789 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -0.7195 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4124 -0.8597 1.4554 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0829 -0.1984 1.8434 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7328 0.5254 0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6306 1.7140 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 0.8230 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 0.3178 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -0.0675 -1.9412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8348 -0.1170 -1.7847 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1149 -0.5997 -0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3823 -1.8522 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 0.0851 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3976 0.8977 -1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -1.3571 -0.8644 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7214 -1.4040 -0.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4439 -0.8550 0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7331 -0.4867 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.3248 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0594 0.1378 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 1.6025 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 0.4703 0.6869 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8706 1.8544 0.9971 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3990 1.7089 1.3283 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8447 -0.1287 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1638 1.0574 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8254 2.4710 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 2.5693 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 2.9431 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -1.2907 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.2915 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -3.5634 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -3.6007 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 0.3196 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -0.3605 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -1.8824 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 0.5118 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -0.9213 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 1.6736 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.5815 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.0381 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -1.0757 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 0.6630 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 0.8853 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -0.8013 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -1.6965 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -2.3333 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -2.5962 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 1.0100 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 0.3233 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 1.8799 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.9621 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -1.8087 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 -0.9464 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -2.4980 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 -1.7061 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 -1.0792 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -0.5063 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -0.3628 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 1.1210 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1858 2.0019 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 2.3947 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 1.3968 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 -0.2124 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 2.4587 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 2.3056 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 2.7620 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 1.3426 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 -0.9317 0.6946 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 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 16 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 5 33 2 0 0 0 0 33 2 1 0 0 0 0 19 10 1 0 0 0 0 30 21 1 0 0 0 0 19 13 1 0 0 0 0 32 15 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 8 38 1 6 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 1 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 20 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 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 1 0 0 0 26 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 1 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 M END > <DATABASE_ID> NP0017354 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C(=O)C2=C([H])C(=C([H])O2)C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O3/c1-18-16-23(33-17-18)26(32)19(2)20-10-14-30(7)22-8-9-24-27(3,4)25(31)12-13-28(24,5)21(22)11-15-29(20,30)6/h16-17,19-20,24-25,31H,8-15H2,1-7H3/t19-,20-,24-,25-,28+,29-,30+/m0/s1 > <INCHI_KEY> BRGPOTGGFUVACV-ILCZTSEPSA-N > <FORMULA> C30H44O3 > <MOLECULAR_WEIGHT> 452.679 > <EXACT_MASS> 452.329045277 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 54.36509286343018 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(2S,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-1-(4-methylfuran-2-yl)propan-1-one > <ALOGPS_LOGP> 6.35 > <JCHEM_LOGP> 6.310590745333334 > <ALOGPS_LOGS> -4.86 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.553786825962863 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.884199295514673 > <JCHEM_PKA_STRONGEST_BASIC> -0.803780188971582 > <JCHEM_POLAR_SURFACE_AREA> 50.44 > <JCHEM_REFRACTIVITY> 133.6826 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.18e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(2S,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-1-(4-methylfuran-2-yl)propan-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017354 (Igniarine)RDKit 3D 77 81 0 0 0 0 0 0 0 0999 V2000 8.4574 1.8584 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 1.2093 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 1.8595 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 0.9847 -0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 -0.2463 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -1.5017 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -2.5555 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -1.6282 -0.7364 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0592 -3.0789 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -0.7195 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4124 -0.8597 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -0.1984 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 0.5254 0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6306 1.7140 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 0.8230 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 0.3178 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -0.0675 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 -0.1170 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -0.5997 -0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3823 -1.8522 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 0.0851 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3976 0.8977 -1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -1.3571 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 -1.4040 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 -0.8550 0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7331 -0.4867 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.3248 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0594 0.1378 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 1.6025 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 0.4703 0.6869 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8706 1.8544 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 1.7089 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -0.1287 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1638 1.0574 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8254 2.4710 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 2.5693 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 2.9431 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -1.2907 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.2915 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -3.5634 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -3.6007 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 0.3196 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -0.3605 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -1.8824 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 0.5118 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -0.9213 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 1.6736 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.5815 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.0381 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -1.0757 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 0.6630 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 0.8853 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -0.8013 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -1.6965 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -2.3333 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -2.5962 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 1.0100 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 0.3233 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 1.8799 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.9621 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -1.8087 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 -0.9464 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -2.4980 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 -1.7061 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 -1.0792 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -0.5063 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -0.3628 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 1.1210 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1858 2.0019 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 2.3947 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 1.3968 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 -0.2124 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 2.4587 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 2.3056 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 2.7620 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 1.3426 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 -0.9317 0.6946 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 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 16 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 5 33 2 0 33 2 1 0 19 10 1 0 30 21 1 0 19 13 1 0 32 15 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 8 38 1 6 9 39 1 0 9 40 1 0 9 41 1 0 10 42 1 1 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 14 47 1 0 14 48 1 0 14 49 1 0 17 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 20 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 25 64 1 1 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 29 70 1 0 29 71 1 0 30 72 1 1 31 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 33 77 1 0 M END PDB for NP0017354 (Igniarine)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 8.457 1.858 0.765 0.00 0.00 C+0 HETATM 2 C UNK 0 7.171 1.209 0.354 0.00 0.00 C+0 HETATM 3 C UNK 0 6.061 1.859 -0.123 0.00 0.00 C+0 HETATM 4 O UNK 0 5.139 0.985 -0.376 0.00 0.00 O+0 HETATM 5 C UNK 0 5.533 -0.246 -0.105 0.00 0.00 C+0 HETATM 6 C UNK 0 4.812 -1.502 -0.244 0.00 0.00 C+0 HETATM 7 O UNK 0 5.417 -2.555 0.079 0.00 0.00 O+0 HETATM 8 C UNK 0 3.419 -1.628 -0.736 0.00 0.00 C+0 HETATM 9 C UNK 0 3.059 -3.079 -0.773 0.00 0.00 C+0 HETATM 10 C UNK 0 2.541 -0.720 -0.023 0.00 0.00 C+0 HETATM 11 C UNK 0 2.412 -0.860 1.455 0.00 0.00 C+0 HETATM 12 C UNK 0 1.083 -0.198 1.843 0.00 0.00 C+0 HETATM 13 C UNK 0 0.733 0.525 0.564 0.00 0.00 C+0 HETATM 14 C UNK 0 1.631 1.714 0.487 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.687 0.823 0.372 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.361 0.318 -0.654 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.671 -0.068 -1.941 0.00 0.00 C+0 HETATM 18 C UNK 0 0.835 -0.117 -1.785 0.00 0.00 C+0 HETATM 19 C UNK 0 1.115 -0.600 -0.415 0.00 0.00 C+0 HETATM 20 C UNK 0 0.382 -1.852 -0.087 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.827 0.085 -0.646 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.398 0.898 -1.783 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.218 -1.357 -0.864 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.721 -1.404 -0.969 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.444 -0.855 0.198 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.733 -0.487 -0.228 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.837 0.325 0.867 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.059 0.138 2.379 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.602 1.603 0.505 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.366 0.470 0.687 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.871 1.854 0.997 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.399 1.709 1.328 0.00 0.00 C+0 HETATM 33 C UNK 0 6.845 -0.129 0.370 0.00 0.00 C+0 HETATM 34 H UNK 0 9.164 1.057 1.031 0.00 0.00 H+0 HETATM 35 H UNK 0 8.825 2.471 -0.080 0.00 0.00 H+0 HETATM 36 H UNK 0 8.267 2.569 1.607 0.00 0.00 H+0 HETATM 37 H UNK 0 5.988 2.943 -0.260 0.00 0.00 H+0 HETATM 38 H UNK 0 3.459 -1.291 -1.815 0.00 0.00 H+0 HETATM 39 H UNK 0 2.188 -3.292 -1.422 0.00 0.00 H+0 HETATM 40 H UNK 0 3.914 -3.563 -1.350 0.00 0.00 H+0 HETATM 41 H UNK 0 3.074 -3.601 0.181 0.00 0.00 H+0 HETATM 42 H UNK 0 2.968 0.320 -0.202 0.00 0.00 H+0 HETATM 43 H UNK 0 3.254 -0.361 2.003 0.00 0.00 H+0 HETATM 44 H UNK 0 2.358 -1.882 1.827 0.00 0.00 H+0 HETATM 45 H UNK 0 1.248 0.512 2.685 0.00 0.00 H+0 HETATM 46 H UNK 0 0.321 -0.921 2.127 0.00 0.00 H+0 HETATM 47 H UNK 0 2.485 1.674 1.228 0.00 0.00 H+0 HETATM 48 H UNK 0 1.022 2.582 0.893 0.00 0.00 H+0 HETATM 49 H UNK 0 1.937 2.038 -0.505 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.997 -1.076 -2.263 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.971 0.663 -2.716 0.00 0.00 H+0 HETATM 52 H UNK 0 1.208 0.885 -1.999 0.00 0.00 H+0 HETATM 53 H UNK 0 1.219 -0.801 -2.576 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.558 -1.696 0.486 0.00 0.00 H+0 HETATM 55 H UNK 0 0.050 -2.333 -1.054 0.00 0.00 H+0 HETATM 56 H UNK 0 0.948 -2.596 0.507 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.479 1.010 -1.764 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.158 0.323 -2.724 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.877 1.880 -1.909 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.885 -1.962 0.002 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.820 -1.809 -1.774 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.022 -0.946 -1.939 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.982 -2.498 -1.089 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.623 -1.706 0.920 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.094 -1.079 -0.905 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.267 -0.506 2.816 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.026 -0.363 2.572 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.099 1.121 2.884 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.186 2.002 1.343 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.954 2.395 0.136 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.347 1.397 -0.311 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.866 -0.212 1.436 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.920 2.459 0.047 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.410 2.306 1.828 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.991 2.762 1.292 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.318 1.343 2.373 0.00 0.00 H+0 HETATM 77 H UNK 0 7.501 -0.932 0.695 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 33 CONECT 3 2 4 37 CONECT 4 3 5 CONECT 5 4 6 33 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 38 CONECT 9 8 39 40 41 CONECT 10 8 11 19 42 CONECT 11 10 12 43 44 CONECT 12 11 13 45 46 CONECT 13 12 14 15 19 CONECT 14 13 47 48 49 CONECT 15 13 16 32 CONECT 16 15 17 21 CONECT 17 16 18 50 51 CONECT 18 17 19 52 53 CONECT 19 18 20 10 13 CONECT 20 19 54 55 56 CONECT 21 16 22 23 30 CONECT 22 21 57 58 59 CONECT 23 21 24 60 61 CONECT 24 23 25 62 63 CONECT 25 24 26 27 64 CONECT 26 25 65 CONECT 27 25 28 29 30 CONECT 28 27 66 67 68 CONECT 29 27 69 70 71 CONECT 30 27 31 21 72 CONECT 31 30 32 73 74 CONECT 32 31 15 75 76 CONECT 33 5 2 77 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 8 CONECT 39 9 CONECT 40 9 CONECT 41 9 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 12 CONECT 46 12 CONECT 47 14 CONECT 48 14 CONECT 49 14 CONECT 50 17 CONECT 51 17 CONECT 52 18 CONECT 53 18 CONECT 54 20 CONECT 55 20 CONECT 56 20 CONECT 57 22 CONECT 58 22 CONECT 59 22 CONECT 60 23 CONECT 61 23 CONECT 62 24 CONECT 63 24 CONECT 64 25 CONECT 65 26 CONECT 66 28 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 29 CONECT 72 30 CONECT 73 31 CONECT 74 31 CONECT 75 32 CONECT 76 32 CONECT 77 33 MASTER 0 0 0 0 0 0 0 0 77 0 162 0 END SMILES for NP0017354 (Igniarine)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C(=O)C2=C([H])C(=C([H])O2)C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0017354 (Igniarine)InChI=1S/C30H44O3/c1-18-16-23(33-17-18)26(32)19(2)20-10-14-30(7)22-8-9-24-27(3,4)25(31)12-13-28(24,5)21(22)11-15-29(20,30)6/h16-17,19-20,24-25,31H,8-15H2,1-7H3/t19-,20-,24-,25-,28+,29-,30+/m0/s1 3D Structure for NP0017354 (Igniarine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H44O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 452.6790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 452.32905 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(2S,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-1-(4-methylfuran-2-yl)propan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(2S,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-1-(4-methylfuran-2-yl)propan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC([C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3)C(=O)C1=CC(C)=CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O3/c1-18-16-23(33-17-18)26(32)19(2)20-10-14-30(7)22-8-9-24-27(3,4)25(31)12-13-28(24,5)21(22)11-15-29(20,30)6/h16-17,19-20,24-25,31H,8-15H2,1-7H3/t19?,20-,24?,25-,28+,29-,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BRGPOTGGFUVACV-ILCZTSEPSA-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 | NPA024597 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439913 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591710 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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