Showing NP-Card for Butyl ganoderate A (NP0008942)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:25:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:01:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008942 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Butyl ganoderate A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Butyl ganoderate A is found in Ganoderma lucidum. It was first documented in 2010 (PMID: 20039640). Based on a literature review very few articles have been published on butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008942 (Butyl ganoderate A)Mrv1652307012120303D 93 96 0 0 0 0 999 V2000 10.3963 -0.5189 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0468 -1.2725 0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8768 -0.3590 1.4351 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8239 0.6743 1.3707 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5424 0.2285 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -0.4098 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -0.7154 -0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -0.7914 0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7763 -1.4912 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.4306 1.0009 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1218 0.1017 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -1.0577 1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 1.0784 1.6252 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3711 1.8265 0.6296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3750 2.6241 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 1.2690 -0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6754 0.1849 -1.1988 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6949 0.0256 -1.9001 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5388 0.7147 -3.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 0.6451 -1.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0234 2.0181 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -0.1132 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 0.5584 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 1.6606 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 2.5484 1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 1.8328 1.1400 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9418 0.8111 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9145 -0.4456 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1504 0.2587 0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4075 0.1246 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 1.4271 -0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4152 0.9948 -0.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7895 -0.2973 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7238 -0.3926 0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -1.4702 -0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5050 -2.0281 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 -2.5597 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 -0.9399 -0.4627 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4565 -1.9645 -0.3131 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2808 -1.4347 -1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3310 -2.4213 -1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 0.3732 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -1.1504 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4445 -0.1745 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -2.0641 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0068 -1.8840 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8985 0.1015 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7447 -1.0282 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 1.4000 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 1.3009 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 -1.4959 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -2.3912 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -1.8120 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 -0.7854 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 0.8266 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 1.1743 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 1.8498 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 0.6703 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 2.6701 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 3.0857 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 2.0170 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 3.4528 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.1334 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.8050 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.5193 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -1.0113 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.5858 -3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 2.2814 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 2.8395 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 2.0414 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 2.8607 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 1.5918 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -0.1572 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -0.8650 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -1.2071 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 1.1317 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 -0.5433 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 -0.2467 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 2.2512 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 1.8175 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5258 0.8068 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1775 1.7756 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -1.6510 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 -3.1358 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5726 -1.7483 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7309 -2.3552 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2964 -3.5484 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9645 -2.7979 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -0.6301 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 -2.9713 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -1.9512 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -1.3760 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 -3.1266 -1.7661 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 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 18 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 23 29 1 0 0 0 0 29 30 1 1 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 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 6 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 1 0 0 0 0 27 16 1 0 0 0 0 38 29 1 0 0 0 0 27 20 1 0 0 0 0 40 22 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 1 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 1 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 63 1 6 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 6 0 0 0 19 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 89 1 6 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 6 0 0 0 41 93 1 0 0 0 0 M END 3D MOL for NP0008942 (Butyl ganoderate A)RDKit 3D 93 96 0 0 0 0 0 0 0 0999 V2000 10.3963 -0.5189 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0468 -1.2725 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8768 -0.3590 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8239 0.6743 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5424 0.2285 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -0.4098 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -0.7154 -0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -0.7914 0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7763 -1.4912 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.4306 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 0.1017 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -1.0577 1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 1.0784 1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 1.8265 0.6296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3750 2.6241 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 1.2690 -0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6754 0.1849 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 0.0256 -1.9001 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5388 0.7147 -3.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 0.6451 -1.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0234 2.0181 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -0.1132 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 0.5584 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 1.6606 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 2.5484 1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 1.8328 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 0.8111 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9145 -0.4456 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1504 0.2587 0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4075 0.1246 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 1.4271 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4152 0.9948 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7895 -0.2973 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7238 -0.3926 0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -1.4702 -0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5050 -2.0281 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 -2.5597 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 -0.9399 -0.4627 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4565 -1.9645 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 -1.4347 -1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3310 -2.4213 -1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 0.3732 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -1.1504 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4445 -0.1745 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -2.0641 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0068 -1.8840 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8985 0.1015 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7447 -1.0282 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 1.4000 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 1.3009 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 -1.4959 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -2.3912 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -1.8120 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 -0.7854 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 0.8266 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 1.1743 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 1.8498 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 0.6703 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 2.6701 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 3.0857 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 2.0170 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 3.4528 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.1334 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.8050 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.5193 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -1.0113 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.5858 -3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 2.2814 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 2.8395 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 2.0414 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 2.8607 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 1.5918 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -0.1572 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -0.8650 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -1.2071 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 1.1317 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 -0.5433 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 -0.2467 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 2.2512 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 1.8175 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5258 0.8068 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1775 1.7756 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -1.6510 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 -3.1358 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5726 -1.7483 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7309 -2.3552 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2964 -3.5484 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9645 -2.7979 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -0.6301 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 -2.9713 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -1.9512 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -1.3760 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 -3.1266 -1.7661 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 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 6 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 1 23 29 1 0 29 30 1 1 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 6 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 27 16 1 0 38 29 1 0 27 20 1 0 40 22 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 1 9 52 1 0 9 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 13 57 1 0 13 58 1 0 14 59 1 1 15 60 1 0 15 61 1 0 15 62 1 0 16 63 1 6 17 64 1 0 17 65 1 0 18 66 1 6 19 67 1 0 21 68 1 0 21 69 1 0 21 70 1 0 26 71 1 0 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 36 83 1 0 36 84 1 0 36 85 1 0 37 86 1 0 37 87 1 0 37 88 1 0 38 89 1 6 39 90 1 0 39 91 1 0 40 92 1 6 41 93 1 0 M END 3D SDF for NP0008942 (Butyl ganoderate A)Mrv1652307012120303D 93 96 0 0 0 0 999 V2000 10.3963 -0.5189 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0468 -1.2725 0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8768 -0.3590 1.4351 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8239 0.6743 1.3707 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5424 0.2285 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -0.4098 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -0.7154 -0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -0.7914 0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7763 -1.4912 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.4306 1.0009 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1218 0.1017 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -1.0577 1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 1.0784 1.6252 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3711 1.8265 0.6296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3750 2.6241 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 1.2690 -0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6754 0.1849 -1.1988 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6949 0.0256 -1.9001 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5388 0.7147 -3.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 0.6451 -1.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0234 2.0181 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -0.1132 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 0.5584 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 1.6606 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 2.5484 1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 1.8328 1.1400 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9418 0.8111 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9145 -0.4456 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1504 0.2587 0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4075 0.1246 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 1.4271 -0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4152 0.9948 -0.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7895 -0.2973 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7238 -0.3926 0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -1.4702 -0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5050 -2.0281 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 -2.5597 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 -0.9399 -0.4627 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4565 -1.9645 -0.3131 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2808 -1.4347 -1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3310 -2.4213 -1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 0.3732 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -1.1504 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4445 -0.1745 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -2.0641 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0068 -1.8840 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8985 0.1015 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7447 -1.0282 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 1.4000 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 1.3009 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 -1.4959 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -2.3912 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -1.8120 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 -0.7854 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 0.8266 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 1.1743 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 1.8498 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 0.6703 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 2.6701 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 3.0857 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 2.0170 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 3.4528 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.1334 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.8050 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.5193 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -1.0113 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.5858 -3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 2.2814 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 2.8395 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 2.0414 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 2.8607 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 1.5918 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -0.1572 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -0.8650 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -1.2071 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 1.1317 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 -0.5433 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 -0.2467 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 2.2512 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 1.8175 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5258 0.8068 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1775 1.7756 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -1.6510 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 -3.1358 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5726 -1.7483 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7309 -2.3552 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2964 -3.5484 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9645 -2.7979 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -0.6301 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 -2.9713 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -1.9512 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -1.3760 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 -3.1266 -1.7661 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 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 18 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 23 29 1 0 0 0 0 29 30 1 1 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 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 6 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 1 0 0 0 0 27 16 1 0 0 0 0 38 29 1 0 0 0 0 27 20 1 0 0 0 0 40 22 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 1 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 1 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 63 1 6 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 6 0 0 0 19 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 89 1 6 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 6 0 0 0 41 93 1 0 0 0 0 M END > <DATABASE_ID> NP0008942 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(=O)C3=C([C@@]([H])(O[H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]34C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H52O7/c1-9-10-13-41-30(40)20(3)15-21(35)14-19(2)22-16-27(39)34(8)29-23(36)17-25-31(4,5)26(38)11-12-32(25,6)28(29)24(37)18-33(22,34)7/h19-20,22-23,25,27,36,39H,9-18H2,1-8H3/t19-,20-,22-,23+,25+,27+,32+,33-,34+/m1/s1 > <INCHI_KEY> WQMDPDQGTLRSTR-NSIFHFCWSA-N > <FORMULA> C34H52O7 > <MOLECULAR_WEIGHT> 572.783 > <EXACT_MASS> 572.371304014 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 93 > <JCHEM_AVERAGE_POLARIZABILITY> 65.7749719265554 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate > <ALOGPS_LOGP> 4.25 > <JCHEM_LOGP> 4.773174974999999 > <ALOGPS_LOGS> -5.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.879207764573128 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.266487992276957 > <JCHEM_PKA_STRONGEST_BASIC> -2.9669066308380962 > <JCHEM_POLAR_SURFACE_AREA> 117.97000000000001 > <JCHEM_REFRACTIVITY> 157.57200000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.45e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008942 (Butyl ganoderate A)RDKit 3D 93 96 0 0 0 0 0 0 0 0999 V2000 10.3963 -0.5189 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0468 -1.2725 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8768 -0.3590 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8239 0.6743 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5424 0.2285 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -0.4098 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -0.7154 -0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -0.7914 0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7763 -1.4912 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.4306 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 0.1017 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -1.0577 1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 1.0784 1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 1.8265 0.6296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3750 2.6241 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 1.2690 -0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6754 0.1849 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 0.0256 -1.9001 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5388 0.7147 -3.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 0.6451 -1.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0234 2.0181 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -0.1132 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 0.5584 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 1.6606 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 2.5484 1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 1.8328 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 0.8111 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9145 -0.4456 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1504 0.2587 0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4075 0.1246 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 1.4271 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4152 0.9948 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7895 -0.2973 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7238 -0.3926 0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -1.4702 -0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5050 -2.0281 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 -2.5597 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 -0.9399 -0.4627 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4565 -1.9645 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 -1.4347 -1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3310 -2.4213 -1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 0.3732 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -1.1504 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4445 -0.1745 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -2.0641 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0068 -1.8840 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8985 0.1015 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7447 -1.0282 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 1.4000 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 1.3009 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 -1.4959 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -2.3912 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -1.8120 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 -0.7854 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 0.8266 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 1.1743 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 1.8498 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 0.6703 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 2.6701 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 3.0857 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 2.0170 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 3.4528 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.1334 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.8050 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.5193 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -1.0113 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.5858 -3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 2.2814 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 2.8395 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 2.0414 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 2.8607 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 1.5918 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -0.1572 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -0.8650 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -1.2071 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 1.1317 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 -0.5433 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 -0.2467 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 2.2512 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 1.8175 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5258 0.8068 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1775 1.7756 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -1.6510 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 -3.1358 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5726 -1.7483 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7309 -2.3552 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2964 -3.5484 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9645 -2.7979 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -0.6301 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 -2.9713 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -1.9512 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -1.3760 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 -3.1266 -1.7661 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 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 6 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 1 23 29 1 0 29 30 1 1 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 6 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 27 16 1 0 38 29 1 0 27 20 1 0 40 22 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 1 9 52 1 0 9 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 13 57 1 0 13 58 1 0 14 59 1 1 15 60 1 0 15 61 1 0 15 62 1 0 16 63 1 6 17 64 1 0 17 65 1 0 18 66 1 6 19 67 1 0 21 68 1 0 21 69 1 0 21 70 1 0 26 71 1 0 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 36 83 1 0 36 84 1 0 36 85 1 0 37 86 1 0 37 87 1 0 37 88 1 0 38 89 1 6 39 90 1 0 39 91 1 0 40 92 1 6 41 93 1 0 M END PDB for NP0008942 (Butyl ganoderate A)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 10.396 -0.519 -0.972 0.00 0.00 C+0 HETATM 2 C UNK 0 10.047 -1.272 0.288 0.00 0.00 C+0 HETATM 3 C UNK 0 9.877 -0.359 1.435 0.00 0.00 C+0 HETATM 4 C UNK 0 8.824 0.674 1.371 0.00 0.00 C+0 HETATM 5 O UNK 0 7.542 0.229 1.282 0.00 0.00 O+0 HETATM 6 C UNK 0 6.777 -0.410 0.380 0.00 0.00 C+0 HETATM 7 O UNK 0 7.271 -0.715 -0.723 0.00 0.00 O+0 HETATM 8 C UNK 0 5.353 -0.791 0.594 0.00 0.00 C+0 HETATM 9 C UNK 0 4.776 -1.491 -0.599 0.00 0.00 C+0 HETATM 10 C UNK 0 4.553 0.431 1.001 0.00 0.00 C+0 HETATM 11 C UNK 0 3.122 0.102 1.226 0.00 0.00 C+0 HETATM 12 O UNK 0 2.798 -1.058 1.061 0.00 0.00 O+0 HETATM 13 C UNK 0 2.124 1.078 1.625 0.00 0.00 C+0 HETATM 14 C UNK 0 1.371 1.827 0.630 0.00 0.00 C+0 HETATM 15 C UNK 0 2.375 2.624 -0.228 0.00 0.00 C+0 HETATM 16 C UNK 0 0.370 1.269 -0.240 0.00 0.00 C+0 HETATM 17 C UNK 0 0.675 0.185 -1.199 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.695 0.026 -1.900 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.539 0.715 -3.131 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.690 0.645 -1.006 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.023 2.018 -1.579 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.904 -0.113 -0.684 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.728 0.558 0.147 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.139 1.661 0.910 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.880 2.548 1.427 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.680 1.833 1.140 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.942 0.811 0.334 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.915 -0.446 1.117 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.150 0.259 0.326 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.407 0.125 1.806 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.019 1.427 -0.158 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.415 0.995 -0.491 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.790 -0.297 0.178 0.00 0.00 C+0 HETATM 34 O UNK 0 -8.724 -0.393 0.942 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.910 -1.470 -0.175 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.505 -2.028 -1.476 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.972 -2.560 0.836 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.555 -0.940 -0.463 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.457 -1.964 -0.313 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.281 -1.435 -1.151 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.331 -2.421 -1.106 0.00 0.00 O+0 HETATM 42 H UNK 0 9.754 0.373 -1.062 0.00 0.00 H+0 HETATM 43 H UNK 0 10.264 -1.150 -1.882 0.00 0.00 H+0 HETATM 44 H UNK 0 11.444 -0.175 -0.894 0.00 0.00 H+0 HETATM 45 H UNK 0 9.301 -2.064 0.170 0.00 0.00 H+0 HETATM 46 H UNK 0 11.007 -1.884 0.522 0.00 0.00 H+0 HETATM 47 H UNK 0 10.899 0.102 1.662 0.00 0.00 H+0 HETATM 48 H UNK 0 9.745 -1.028 2.354 0.00 0.00 H+0 HETATM 49 H UNK 0 9.041 1.400 0.510 0.00 0.00 H+0 HETATM 50 H UNK 0 8.888 1.301 2.324 0.00 0.00 H+0 HETATM 51 H UNK 0 5.291 -1.496 1.474 0.00 0.00 H+0 HETATM 52 H UNK 0 4.172 -2.391 -0.289 0.00 0.00 H+0 HETATM 53 H UNK 0 5.558 -1.812 -1.313 0.00 0.00 H+0 HETATM 54 H UNK 0 4.092 -0.785 -1.123 0.00 0.00 H+0 HETATM 55 H UNK 0 5.041 0.827 1.914 0.00 0.00 H+0 HETATM 56 H UNK 0 4.588 1.174 0.163 0.00 0.00 H+0 HETATM 57 H UNK 0 2.693 1.850 2.241 0.00 0.00 H+0 HETATM 58 H UNK 0 1.412 0.670 2.408 0.00 0.00 H+0 HETATM 59 H UNK 0 0.862 2.670 1.213 0.00 0.00 H+0 HETATM 60 H UNK 0 3.155 3.086 0.375 0.00 0.00 H+0 HETATM 61 H UNK 0 2.724 2.017 -1.081 0.00 0.00 H+0 HETATM 62 H UNK 0 1.775 3.453 -0.684 0.00 0.00 H+0 HETATM 63 H UNK 0 0.033 2.133 -0.921 0.00 0.00 H+0 HETATM 64 H UNK 0 0.884 -0.805 -0.819 0.00 0.00 H+0 HETATM 65 H UNK 0 1.457 0.519 -1.897 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.866 -1.011 -2.208 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.337 0.586 -3.709 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.401 2.281 -2.459 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.928 2.840 -0.876 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.078 2.041 -1.954 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.321 2.861 1.052 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.541 1.592 2.239 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.812 -0.157 2.208 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.966 -0.865 1.108 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.197 -1.207 0.847 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.598 1.132 2.235 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.221 -0.543 2.069 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.488 -0.247 2.344 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.037 2.251 0.580 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.536 1.817 -1.075 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.526 0.807 -1.586 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.178 1.776 -0.242 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.941 -1.651 -2.358 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.462 -3.136 -1.490 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.573 -1.748 -1.577 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.731 -2.355 1.630 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.296 -3.548 0.395 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.965 -2.798 1.289 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.533 -0.630 -1.550 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.744 -2.971 -0.620 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.138 -1.951 0.753 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.694 -1.376 -2.196 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.578 -3.127 -1.766 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 10 51 CONECT 9 8 52 53 54 CONECT 10 8 11 55 56 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 57 58 CONECT 14 13 15 16 59 CONECT 15 14 60 61 62 CONECT 16 14 17 27 63 CONECT 17 16 18 64 65 CONECT 18 17 19 20 66 CONECT 19 18 67 CONECT 20 18 21 22 27 CONECT 21 20 68 69 70 CONECT 22 20 23 40 CONECT 23 22 24 29 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 71 72 CONECT 27 26 28 16 20 CONECT 28 27 73 74 75 CONECT 29 23 30 31 38 CONECT 30 29 76 77 78 CONECT 31 29 32 79 80 CONECT 32 31 33 81 82 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 38 CONECT 36 35 83 84 85 CONECT 37 35 86 87 88 CONECT 38 35 39 29 89 CONECT 39 38 40 90 91 CONECT 40 39 41 22 92 CONECT 41 40 93 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 9 CONECT 53 9 CONECT 54 9 CONECT 55 10 CONECT 56 10 CONECT 57 13 CONECT 58 13 CONECT 59 14 CONECT 60 15 CONECT 61 15 CONECT 62 15 CONECT 63 16 CONECT 64 17 CONECT 65 17 CONECT 66 18 CONECT 67 19 CONECT 68 21 CONECT 69 21 CONECT 70 21 CONECT 71 26 CONECT 72 26 CONECT 73 28 CONECT 74 28 CONECT 75 28 CONECT 76 30 CONECT 77 30 CONECT 78 30 CONECT 79 31 CONECT 80 31 CONECT 81 32 CONECT 82 32 CONECT 83 36 CONECT 84 36 CONECT 85 36 CONECT 86 37 CONECT 87 37 CONECT 88 37 CONECT 89 38 CONECT 90 39 CONECT 91 39 CONECT 92 40 CONECT 93 41 MASTER 0 0 0 0 0 0 0 0 93 0 192 0 END SMILES for NP0008942 (Butyl ganoderate A)[H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(=O)C3=C([C@@]([H])(O[H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]34C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] INCHI for NP0008942 (Butyl ganoderate A)InChI=1S/C34H52O7/c1-9-10-13-41-30(40)20(3)15-21(35)14-19(2)22-16-27(39)34(8)29-23(36)17-25-31(4,5)26(38)11-12-32(25,6)28(29)24(37)18-33(22,34)7/h19-20,22-23,25,27,36,39H,9-18H2,1-8H3/t19-,20-,22-,23+,25+,27+,32+,33-,34+/m1/s1 3D Structure for NP0008942 (Butyl ganoderate A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H52O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 572.7830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 572.37130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCOC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H52O7/c1-9-10-13-41-30(40)20(3)15-21(35)14-19(2)22-16-27(39)34(8)29-23(36)17-25-31(4,5)26(38)11-12-32(25,6)28(29)24(37)18-33(22,34)7/h19-20,22-23,25,27,36,39H,9-18H2,1-8H3/t19-,20-,22-,23+,25+,27+,32+,33-,34+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WQMDPDQGTLRSTR-NSIFHFCWSA-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 | NPA005537 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 25054561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46184561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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