Showing NP-Card for Butyl lucidenate E2 (NP0011471)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:08:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:09:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011471 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Butyl lucidenate E2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Butyl lucidenate E2 is found in Ganoderma lucidum. It was first documented in 2013 (PMID: 23357630). Based on a literature review very few articles have been published on Butyl Lucidenate E2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011471 (Butyl lucidenate E2)Mrv1652307012121543D 89 92 0 0 0 0 999 V2000 10.1137 0.6868 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 -0.2225 -1.1044 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0744 -0.1061 -2.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8386 -1.0064 -2.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1202 -0.5439 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -1.1303 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -2.0963 -1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 -0.6108 0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9691 -1.4629 0.6676 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0617 -1.1940 1.7781 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8850 -1.3329 3.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -0.1260 1.8345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5159 1.3075 1.7531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2443 2.0757 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 3.2540 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 1.0660 1.5372 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1291 0.9001 2.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 1.3207 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.5274 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -0.8568 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 -1.5792 -1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -1.2197 0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6087 -2.5267 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -3.5136 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -4.9273 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 -3.1002 2.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -0.1245 0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3950 0.3576 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 1.0715 -1.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5360 2.1111 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.0631 -2.2753 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9939 0.6884 -3.0109 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2011 0.5488 -2.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2325 1.3760 -2.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 0.8865 -0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8908 1.7816 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 -0.2839 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 1.7634 -0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3253 2.4288 0.6174 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8622 2.4840 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 3.5310 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 0.8751 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7543 1.6221 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8333 0.2032 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2959 0.1625 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2509 -1.2618 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6949 -0.3946 -3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6916 0.9349 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 -2.0517 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -0.8583 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 0.4550 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.8020 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -1.6388 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -2.5086 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.1779 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.4582 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -1.5635 3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -2.2373 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.1916 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 1.5940 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 1.7252 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -0.0929 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 1.4917 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 1.3776 3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -1.1310 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -5.2725 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -4.9945 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -5.6012 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 0.5061 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 1.3025 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.3856 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 2.8321 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 1.6092 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 2.6180 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -0.8492 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -0.1239 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 0.1656 -3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 1.7419 -3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 -0.5280 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0889 0.8878 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8444 1.2991 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 1.7020 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7836 2.8170 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -0.5150 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -0.1264 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 -1.1804 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 2.6116 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 1.8076 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 3.4359 0.6853 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 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 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 1 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 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 6 0 0 0 19 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 27 12 1 0 0 0 0 38 29 1 0 0 0 0 27 16 1 0 0 0 0 40 18 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 1 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 1 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 22 65 1 1 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 1 0 0 0 34 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 87 1 6 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 M END 3D MOL for NP0011471 (Butyl lucidenate E2)RDKit 3D 89 92 0 0 0 0 0 0 0 0999 V2000 10.1137 0.6868 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 -0.2225 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0744 -0.1061 -2.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8386 -1.0064 -2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -0.5439 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -1.1303 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -2.0963 -1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 -0.6108 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 -1.4629 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 -1.1940 1.7781 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8850 -1.3329 3.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -0.1260 1.8345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5159 1.3075 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 2.0757 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 3.2540 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 1.0660 1.5372 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1291 0.9001 2.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 1.3207 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.5274 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -0.8568 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 -1.5792 -1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -1.2197 0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6087 -2.5267 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -3.5136 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -4.9273 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 -3.1002 2.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -0.1245 0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3950 0.3576 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 1.0715 -1.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5360 2.1111 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.0631 -2.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 0.6884 -3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 0.5488 -2.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2325 1.3760 -2.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 0.8865 -0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8908 1.7816 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 -0.2839 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 1.7634 -0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3253 2.4288 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 2.4840 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 3.5310 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 0.8751 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7543 1.6221 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8333 0.2032 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2959 0.1625 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2509 -1.2618 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6949 -0.3946 -3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6916 0.9349 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 -2.0517 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -0.8583 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 0.4550 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.8020 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -1.6388 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -2.5086 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.1779 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.4582 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -1.5635 3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -2.2373 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.1916 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 1.5940 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 1.7252 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -0.0929 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 1.4917 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 1.3776 3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -1.1310 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -5.2725 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -4.9945 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -5.6012 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 0.5061 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 1.3025 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.3856 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 2.8321 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 1.6092 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 2.6180 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -0.8492 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -0.1239 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 0.1656 -3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 1.7419 -3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 -0.5280 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0889 0.8878 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8444 1.2991 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 1.7020 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7836 2.8170 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -0.5150 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -0.1264 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 -1.1804 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 2.6116 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 1.8076 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 3.4359 0.6853 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 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 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 0 24 25 1 0 24 26 2 0 22 27 1 0 27 28 1 6 19 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 1 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 27 12 1 0 38 29 1 0 27 16 1 0 40 18 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 8 51 1 0 8 52 1 0 9 53 1 0 9 54 1 0 10 55 1 1 11 56 1 0 11 57 1 0 11 58 1 0 12 59 1 1 13 60 1 0 13 61 1 0 17 62 1 0 17 63 1 0 17 64 1 0 22 65 1 1 25 66 1 0 25 67 1 0 25 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 30 72 1 0 30 73 1 0 30 74 1 0 31 75 1 0 31 76 1 0 32 77 1 0 32 78 1 0 33 79 1 1 34 80 1 0 36 81 1 0 36 82 1 0 36 83 1 0 37 84 1 0 37 85 1 0 37 86 1 0 38 87 1 6 39 88 1 0 39 89 1 0 M END 3D SDF for NP0011471 (Butyl lucidenate E2)Mrv1652307012121543D 89 92 0 0 0 0 999 V2000 10.1137 0.6868 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 -0.2225 -1.1044 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0744 -0.1061 -2.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8386 -1.0064 -2.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1202 -0.5439 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -1.1303 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -2.0963 -1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 -0.6108 0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9691 -1.4629 0.6676 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0617 -1.1940 1.7781 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8850 -1.3329 3.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -0.1260 1.8345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5159 1.3075 1.7531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2443 2.0757 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 3.2540 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 1.0660 1.5372 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1291 0.9001 2.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 1.3207 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.5274 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -0.8568 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 -1.5792 -1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -1.2197 0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6087 -2.5267 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -3.5136 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -4.9273 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 -3.1002 2.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -0.1245 0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3950 0.3576 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 1.0715 -1.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5360 2.1111 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.0631 -2.2753 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9939 0.6884 -3.0109 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2011 0.5488 -2.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2325 1.3760 -2.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 0.8865 -0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8908 1.7816 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 -0.2839 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 1.7634 -0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3253 2.4288 0.6174 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8622 2.4840 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 3.5310 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 0.8751 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7543 1.6221 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8333 0.2032 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2959 0.1625 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2509 -1.2618 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6949 -0.3946 -3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6916 0.9349 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 -2.0517 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -0.8583 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 0.4550 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.8020 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -1.6388 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -2.5086 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.1779 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.4582 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -1.5635 3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -2.2373 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.1916 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 1.5940 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 1.7252 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -0.0929 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 1.4917 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 1.3776 3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -1.1310 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -5.2725 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -4.9945 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -5.6012 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 0.5061 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 1.3025 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.3856 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 2.8321 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 1.6092 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 2.6180 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -0.8492 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -0.1239 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 0.1656 -3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 1.7419 -3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 -0.5280 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0889 0.8878 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8444 1.2991 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 1.7020 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7836 2.8170 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -0.5150 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -0.1264 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 -1.1804 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 2.6116 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 1.8076 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 3.4359 0.6853 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 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 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 1 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 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 6 0 0 0 19 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 27 12 1 0 0 0 0 38 29 1 0 0 0 0 27 16 1 0 0 0 0 40 18 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 1 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 1 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 22 65 1 1 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 1 0 0 0 34 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 87 1 6 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 M END > <DATABASE_ID> NP0011471 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1(C(=O)C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3=O)C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H48O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20,22-23,29,36H,9-17H2,1-8H3/t18-,20-,22-,23+,29-,31+,32+,33+/m1/s1 > <INCHI_KEY> GEKHMMSACYDGPN-ODXCNMBOSA-N > <FORMULA> C33H48O8 > <MOLECULAR_WEIGHT> 572.739 > <EXACT_MASS> 572.334918506 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 63.93040338873827 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> butyl (4R)-4-[(2S,5S,7S,11R,14R,15R,16S)-16-(acetyloxy)-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]pentanoate > <ALOGPS_LOGP> 4.13 > <JCHEM_LOGP> 4.809763747333332 > <ALOGPS_LOGS> -5.55 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.268495195683393 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.857764723179272 > <JCHEM_PKA_STRONGEST_BASIC> -0.7785751740549322 > <JCHEM_POLAR_SURFACE_AREA> 124.04000000000002 > <JCHEM_REFRACTIVITY> 152.82150000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.61e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> butyl (4R)-4-[(2S,5S,7S,11R,14R,15R,16S)-16-(acetyloxy)-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]pentanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011471 (Butyl lucidenate E2)RDKit 3D 89 92 0 0 0 0 0 0 0 0999 V2000 10.1137 0.6868 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 -0.2225 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0744 -0.1061 -2.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8386 -1.0064 -2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -0.5439 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -1.1303 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -2.0963 -1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 -0.6108 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 -1.4629 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 -1.1940 1.7781 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8850 -1.3329 3.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -0.1260 1.8345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5159 1.3075 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 2.0757 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 3.2540 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 1.0660 1.5372 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1291 0.9001 2.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 1.3207 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.5274 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -0.8568 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 -1.5792 -1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -1.2197 0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6087 -2.5267 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -3.5136 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -4.9273 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 -3.1002 2.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -0.1245 0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3950 0.3576 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 1.0715 -1.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5360 2.1111 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.0631 -2.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 0.6884 -3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 0.5488 -2.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2325 1.3760 -2.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 0.8865 -0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8908 1.7816 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 -0.2839 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 1.7634 -0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3253 2.4288 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 2.4840 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 3.5310 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 0.8751 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7543 1.6221 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8333 0.2032 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2959 0.1625 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2509 -1.2618 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6949 -0.3946 -3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6916 0.9349 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 -2.0517 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -0.8583 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 0.4550 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.8020 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -1.6388 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -2.5086 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.1779 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.4582 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -1.5635 3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -2.2373 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.1916 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 1.5940 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 1.7252 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -0.0929 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 1.4917 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 1.3776 3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -1.1310 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -5.2725 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -4.9945 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -5.6012 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 0.5061 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 1.3025 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.3856 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 2.8321 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 1.6092 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 2.6180 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -0.8492 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -0.1239 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 0.1656 -3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 1.7419 -3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 -0.5280 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0889 0.8878 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8444 1.2991 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 1.7020 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7836 2.8170 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -0.5150 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -0.1264 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 -1.1804 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 2.6116 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 1.8076 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 3.4359 0.6853 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 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 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 0 24 25 1 0 24 26 2 0 22 27 1 0 27 28 1 6 19 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 1 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 27 12 1 0 38 29 1 0 27 16 1 0 40 18 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 8 51 1 0 8 52 1 0 9 53 1 0 9 54 1 0 10 55 1 1 11 56 1 0 11 57 1 0 11 58 1 0 12 59 1 1 13 60 1 0 13 61 1 0 17 62 1 0 17 63 1 0 17 64 1 0 22 65 1 1 25 66 1 0 25 67 1 0 25 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 30 72 1 0 30 73 1 0 30 74 1 0 31 75 1 0 31 76 1 0 32 77 1 0 32 78 1 0 33 79 1 1 34 80 1 0 36 81 1 0 36 82 1 0 36 83 1 0 37 84 1 0 37 85 1 0 37 86 1 0 38 87 1 6 39 88 1 0 39 89 1 0 M END PDB for NP0011471 (Butyl lucidenate E2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 10.114 0.687 -1.274 0.00 0.00 C+0 HETATM 2 C UNK 0 8.917 -0.223 -1.104 0.00 0.00 C+0 HETATM 3 C UNK 0 8.074 -0.106 -2.356 0.00 0.00 C+0 HETATM 4 C UNK 0 6.839 -1.006 -2.252 0.00 0.00 C+0 HETATM 5 O UNK 0 6.120 -0.544 -1.110 0.00 0.00 O+0 HETATM 6 C UNK 0 4.927 -1.130 -0.699 0.00 0.00 C+0 HETATM 7 O UNK 0 4.498 -2.096 -1.379 0.00 0.00 O+0 HETATM 8 C UNK 0 4.196 -0.611 0.518 0.00 0.00 C+0 HETATM 9 C UNK 0 2.969 -1.463 0.668 0.00 0.00 C+0 HETATM 10 C UNK 0 2.062 -1.194 1.778 0.00 0.00 C+0 HETATM 11 C UNK 0 2.885 -1.333 3.082 0.00 0.00 C+0 HETATM 12 C UNK 0 1.094 -0.126 1.835 0.00 0.00 C+0 HETATM 13 C UNK 0 1.516 1.308 1.753 0.00 0.00 C+0 HETATM 14 C UNK 0 0.244 2.076 1.418 0.00 0.00 C+0 HETATM 15 O UNK 0 0.229 3.254 1.129 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.829 1.066 1.537 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.129 0.900 2.986 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.024 1.321 0.709 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.403 0.527 -0.283 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.876 -0.857 -0.366 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.135 -1.579 -1.305 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.011 -1.220 0.832 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.609 -2.527 0.827 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.092 -3.514 1.679 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.622 -4.927 1.637 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.958 -3.100 2.485 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.067 -0.125 0.919 0.00 0.00 C+0 HETATM 28 C UNK 0 0.395 0.358 -0.458 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.339 1.071 -1.271 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.536 2.111 -2.066 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.826 0.063 -2.275 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.994 0.688 -3.011 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.201 0.549 -2.075 0.00 0.00 C+0 HETATM 34 O UNK 0 -7.232 1.376 -2.538 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.781 0.887 -0.677 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.891 1.782 -0.104 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.656 -0.284 0.233 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.543 1.763 -0.714 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.325 2.429 0.617 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.862 2.484 0.959 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.358 3.531 1.460 0.00 0.00 O+0 HETATM 42 H UNK 0 10.534 0.875 -0.268 0.00 0.00 H+0 HETATM 43 H UNK 0 9.754 1.622 -1.773 0.00 0.00 H+0 HETATM 44 H UNK 0 10.833 0.203 -1.935 0.00 0.00 H+0 HETATM 45 H UNK 0 8.296 0.163 -0.263 0.00 0.00 H+0 HETATM 46 H UNK 0 9.251 -1.262 -0.942 0.00 0.00 H+0 HETATM 47 H UNK 0 8.695 -0.395 -3.217 0.00 0.00 H+0 HETATM 48 H UNK 0 7.692 0.935 -2.426 0.00 0.00 H+0 HETATM 49 H UNK 0 7.159 -2.052 -2.101 0.00 0.00 H+0 HETATM 50 H UNK 0 6.175 -0.858 -3.114 0.00 0.00 H+0 HETATM 51 H UNK 0 4.068 0.455 0.476 0.00 0.00 H+0 HETATM 52 H UNK 0 4.882 -0.802 1.400 0.00 0.00 H+0 HETATM 53 H UNK 0 2.465 -1.639 -0.321 0.00 0.00 H+0 HETATM 54 H UNK 0 3.401 -2.509 0.866 0.00 0.00 H+0 HETATM 55 H UNK 0 1.431 -2.178 1.862 0.00 0.00 H+0 HETATM 56 H UNK 0 3.516 -0.458 3.248 0.00 0.00 H+0 HETATM 57 H UNK 0 2.191 -1.563 3.915 0.00 0.00 H+0 HETATM 58 H UNK 0 3.512 -2.237 2.934 0.00 0.00 H+0 HETATM 59 H UNK 0 0.624 -0.192 2.893 0.00 0.00 H+0 HETATM 60 H UNK 0 2.210 1.594 0.985 0.00 0.00 H+0 HETATM 61 H UNK 0 1.805 1.725 2.752 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.339 -0.093 3.356 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.074 1.492 3.195 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.385 1.378 3.671 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.777 -1.131 1.664 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.482 -5.272 2.687 0.00 0.00 H+0 HETATM 67 H UNK 0 0.380 -4.995 1.167 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.369 -5.601 1.175 0.00 0.00 H+0 HETATM 69 H UNK 0 1.470 0.506 -0.537 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.091 1.303 -0.752 0.00 0.00 H+0 HETATM 71 H UNK 0 0.111 -0.386 -1.248 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.056 2.832 -1.343 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.665 1.609 -2.577 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.115 2.618 -2.832 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.256 -0.849 -1.810 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.033 -0.124 -2.998 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.202 0.166 -3.969 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.879 1.742 -3.247 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.497 -0.528 -2.144 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.089 0.888 -2.472 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.844 1.299 -0.431 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.879 1.702 1.007 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.784 2.817 -0.464 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.608 -0.515 0.538 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.200 -0.126 1.212 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.167 -1.180 -0.210 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.821 2.612 -1.412 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.867 1.808 1.373 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.755 3.436 0.685 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 45 46 CONECT 3 2 4 47 48 CONECT 4 3 5 49 50 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 51 52 CONECT 9 8 10 53 54 CONECT 10 9 11 12 55 CONECT 11 10 56 57 58 CONECT 12 10 13 27 59 CONECT 13 12 14 60 61 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 27 CONECT 17 16 62 63 64 CONECT 18 16 19 40 CONECT 19 18 20 29 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 65 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 66 67 68 CONECT 26 24 CONECT 27 22 28 12 16 CONECT 28 27 69 70 71 CONECT 29 19 30 31 38 CONECT 30 29 72 73 74 CONECT 31 29 32 75 76 CONECT 32 31 33 77 78 CONECT 33 32 34 35 79 CONECT 34 33 80 CONECT 35 33 36 37 38 CONECT 36 35 81 82 83 CONECT 37 35 84 85 86 CONECT 38 35 39 29 87 CONECT 39 38 40 88 89 CONECT 40 39 41 18 CONECT 41 40 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 2 CONECT 46 2 CONECT 47 3 CONECT 48 3 CONECT 49 4 CONECT 50 4 CONECT 51 8 CONECT 52 8 CONECT 53 9 CONECT 54 9 CONECT 55 10 CONECT 56 11 CONECT 57 11 CONECT 58 11 CONECT 59 12 CONECT 60 13 CONECT 61 13 CONECT 62 17 CONECT 63 17 CONECT 64 17 CONECT 65 22 CONECT 66 25 CONECT 67 25 CONECT 68 25 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 30 CONECT 73 30 CONECT 74 30 CONECT 75 31 CONECT 76 31 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 34 CONECT 81 36 CONECT 82 36 CONECT 83 36 CONECT 84 37 CONECT 85 37 CONECT 86 37 CONECT 87 38 CONECT 88 39 CONECT 89 39 MASTER 0 0 0 0 0 0 0 0 89 0 184 0 END SMILES for NP0011471 (Butyl lucidenate E2)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1(C(=O)C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3=O)C([H])([H])[H])C([H])([H])[H] INCHI for NP0011471 (Butyl lucidenate E2)InChI=1S/C33H48O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20,22-23,29,36H,9-17H2,1-8H3/t18-,20-,22-,23+,29-,31+,32+,33+/m1/s1 3D Structure for NP0011471 (Butyl lucidenate E2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C33H48O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 572.7390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 572.33492 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | butyl (4R)-4-[(2S,5S,7S,11R,14R,15R,16S)-16-(acetyloxy)-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]pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | butyl (4R)-4-[(2S,5S,7S,11R,14R,15R,16S)-16-(acetyloxy)-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]pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H48O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20,22-23,29,36H,9-17H2,1-8H3/t18-,20-,22?,23+,29-,31+,32+,33+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GEKHMMSACYDGPN-ODXCNMBOSA-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 | NPA009727 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439717 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71582787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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