Showing NP-Card for methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate (NP0043286)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:44:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate is found in Aletris farinosa. It was first documented in 2013 (Challinor, V. L., et al.). Based on a literature review very few articles have been published on (2R,4aR,4bR,7S,8S,8aR,10aR)-7-hydroxy-8-[(3Z)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,1,4a,7,8a-pentamethyl-tetradecahydrophenanthren-2-yl 1-methyl propanedioate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043286 (methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate)Mrv1652306212102443D 85 87 0 0 0 0 999 V2000 5.3425 -3.8059 2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -3.2416 2.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -3.7704 4.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -4.6196 4.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -3.1227 4.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -2.6638 4.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -2.0467 4.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -2.7760 2.6302 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5235 -1.4641 1.8725 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8448 -1.3594 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2878 -2.4757 -0.5423 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8021 -2.6325 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -3.7520 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -2.3144 -1.9119 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6833 -0.9069 -2.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0721 0.1083 -1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2777 1.5253 -2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9959 2.2360 -2.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 1.3316 -3.3519 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9010 2.6183 -3.8446 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6621 3.3457 -2.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7484 2.4587 -2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0116 2.9608 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 4.1156 -2.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 1.8853 -2.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7685 1.1043 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 1.4737 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 -0.0798 -0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 -0.8946 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 3.6547 -1.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6720 4.2051 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 4.7924 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 2.3256 -1.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2411 2.4565 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1298 1.0862 0.8431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8686 0.1263 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3204 0.6429 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -3.2925 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -3.6556 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -4.8701 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -3.0729 5.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -1.0155 4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -2.6194 4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -2.0244 6.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -3.0667 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.5932 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -0.6437 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -1.3202 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -1.5656 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -3.5069 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 -2.8275 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -1.7727 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -3.7269 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -2.6010 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -3.0277 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -0.6618 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -0.9193 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -0.3151 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 2.8470 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 2.9024 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.5253 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 0.6055 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 0.9041 -4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 3.2868 -4.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 2.3424 -4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 4.2818 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0074 2.3451 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 1.2162 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 -1.1586 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 -0.3826 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -1.8152 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 4.9998 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 3.4243 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 4.6423 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 4.9853 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 4.6038 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 5.7272 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 1.6699 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 2.9745 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 3.0627 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 0.6071 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 1.2656 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.3973 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 1.7304 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.2509 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 11 10 1 0 0 0 0 30 33 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 17 33 1 0 0 0 0 11 13 1 1 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 23 22 1 0 0 0 0 21 30 1 0 0 0 0 26 25 1 0 0 0 0 17 16 1 0 0 0 0 8 6 1 0 0 0 0 6 5 2 0 0 0 0 5 3 1 0 0 0 0 3 4 2 0 0 0 0 33 34 1 0 0 0 0 3 2 1 0 0 0 0 34 35 1 0 0 0 0 2 1 1 0 0 0 0 35 36 1 0 0 0 0 23 24 2 0 0 0 0 16 36 1 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 30 31 1 1 0 0 0 25 23 1 0 0 0 0 17 18 1 6 0 0 0 36 37 1 6 0 0 0 21 20 1 0 0 0 0 11 12 1 0 0 0 0 16 15 1 0 0 0 0 6 7 1 0 0 0 0 36 10 1 0 0 0 0 30 32 1 0 0 0 0 11 14 1 0 0 0 0 28 29 1 0 0 0 0 21 22 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 21 66 1 6 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 33 78 1 1 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 16 58 1 1 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 10 49 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 13 53 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 5 41 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 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 M END 3D MOL for NP0043286 (methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate)RDKit 3D 85 87 0 0 0 0 0 0 0 0999 V2000 5.3425 -3.8059 2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -3.2416 2.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -3.7704 4.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -4.6196 4.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -3.1227 4.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -2.6638 4.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -2.0467 4.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -2.7760 2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -1.4641 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -1.3594 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2878 -2.4757 -0.5423 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8021 -2.6325 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -3.7520 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -2.3144 -1.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -0.9069 -2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 0.1083 -1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2777 1.5253 -2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9959 2.2360 -2.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 1.3316 -3.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 2.6183 -3.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 3.3457 -2.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7484 2.4587 -2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0116 2.9608 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 4.1156 -2.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 1.8853 -2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 1.1043 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 1.4737 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 -0.0798 -0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 -0.8946 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 3.6547 -1.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6720 4.2051 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 4.7924 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 2.3256 -1.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2411 2.4565 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 1.0862 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 0.1263 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3204 0.6429 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -3.2925 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -3.6556 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -4.8701 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -3.0729 5.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -1.0155 4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -2.6194 4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -2.0244 6.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -3.0667 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.5932 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -0.6437 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -1.3202 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -1.5656 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -3.5069 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 -2.8275 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -1.7727 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -3.7269 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -2.6010 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -3.0277 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -0.6618 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -0.9193 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -0.3151 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 2.8470 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 2.9024 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.5253 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 0.6055 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 0.9041 -4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 3.2868 -4.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 2.3424 -4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 4.2818 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0074 2.3451 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 1.2162 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 -1.1586 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 -0.3826 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -1.8152 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 4.9998 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 3.4243 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 4.6423 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 4.9853 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 4.6038 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 5.7272 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 1.6699 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 2.9745 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 3.0627 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 0.6071 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 1.2656 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.3973 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 1.7304 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.2509 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 11 10 1 0 30 33 1 0 17 19 1 0 19 20 1 0 17 33 1 0 11 13 1 1 10 9 1 0 9 8 1 0 23 22 1 0 21 30 1 0 26 25 1 0 17 16 1 0 8 6 1 0 6 5 2 0 5 3 1 0 3 4 2 0 33 34 1 0 3 2 1 0 34 35 1 0 2 1 1 0 35 36 1 0 23 24 2 0 16 36 1 0 26 27 2 0 28 26 1 0 30 31 1 1 25 23 1 0 17 18 1 6 36 37 1 6 21 20 1 0 11 12 1 0 16 15 1 0 6 7 1 0 36 10 1 0 30 32 1 0 11 14 1 0 28 29 1 0 21 22 1 0 25 67 1 0 25 68 1 0 21 66 1 6 19 62 1 0 19 63 1 0 20 64 1 0 20 65 1 0 33 78 1 1 34 79 1 0 34 80 1 0 35 81 1 0 35 82 1 0 16 58 1 1 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 10 49 1 1 9 47 1 0 9 48 1 0 13 53 1 0 8 45 1 0 8 46 1 0 5 41 1 0 1 38 1 0 1 39 1 0 1 40 1 0 31 72 1 0 31 73 1 0 31 74 1 0 18 59 1 0 18 60 1 0 18 61 1 0 37 83 1 0 37 84 1 0 37 85 1 0 12 50 1 0 12 51 1 0 12 52 1 0 7 42 1 0 7 43 1 0 7 44 1 0 32 75 1 0 32 76 1 0 32 77 1 0 29 69 1 0 29 70 1 0 29 71 1 0 M END 3D SDF for NP0043286 (methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate)Mrv1652306212102443D 85 87 0 0 0 0 999 V2000 5.3425 -3.8059 2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -3.2416 2.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -3.7704 4.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -4.6196 4.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -3.1227 4.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -2.6638 4.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -2.0467 4.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -2.7760 2.6302 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5235 -1.4641 1.8725 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8448 -1.3594 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2878 -2.4757 -0.5423 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8021 -2.6325 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -3.7520 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -2.3144 -1.9119 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6833 -0.9069 -2.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0721 0.1083 -1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2777 1.5253 -2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9959 2.2360 -2.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 1.3316 -3.3519 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9010 2.6183 -3.8446 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6621 3.3457 -2.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7484 2.4587 -2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0116 2.9608 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 4.1156 -2.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 1.8853 -2.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7685 1.1043 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 1.4737 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 -0.0798 -0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 -0.8946 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 3.6547 -1.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6720 4.2051 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 4.7924 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 2.3256 -1.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2411 2.4565 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1298 1.0862 0.8431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8686 0.1263 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3204 0.6429 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -3.2925 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -3.6556 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -4.8701 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -3.0729 5.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -1.0155 4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -2.6194 4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -2.0244 6.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -3.0667 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.5932 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -0.6437 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -1.3202 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -1.5656 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -3.5069 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 -2.8275 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -1.7727 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -3.7269 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -2.6010 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -3.0277 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -0.6618 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -0.9193 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -0.3151 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 2.8470 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 2.9024 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.5253 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 0.6055 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 0.9041 -4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 3.2868 -4.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 2.3424 -4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 4.2818 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0074 2.3451 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 1.2162 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 -1.1586 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 -0.3826 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -1.8152 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 4.9998 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 3.4243 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 4.6423 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 4.9853 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 4.6038 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 5.7272 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 1.6699 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 2.9745 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 3.0627 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 0.6071 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 1.2656 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.3973 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 1.7304 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.2509 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 11 10 1 0 0 0 0 30 33 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 17 33 1 0 0 0 0 11 13 1 1 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 23 22 1 0 0 0 0 21 30 1 0 0 0 0 26 25 1 0 0 0 0 17 16 1 0 0 0 0 8 6 1 0 0 0 0 6 5 2 0 0 0 0 5 3 1 0 0 0 0 3 4 2 0 0 0 0 33 34 1 0 0 0 0 3 2 1 0 0 0 0 34 35 1 0 0 0 0 2 1 1 0 0 0 0 35 36 1 0 0 0 0 23 24 2 0 0 0 0 16 36 1 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 30 31 1 1 0 0 0 25 23 1 0 0 0 0 17 18 1 6 0 0 0 36 37 1 6 0 0 0 21 20 1 0 0 0 0 11 12 1 0 0 0 0 16 15 1 0 0 0 0 6 7 1 0 0 0 0 36 10 1 0 0 0 0 30 32 1 0 0 0 0 11 14 1 0 0 0 0 28 29 1 0 0 0 0 21 22 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 21 66 1 6 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 33 78 1 1 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 16 58 1 1 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 10 49 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 13 53 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 5 41 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 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 M END > <DATABASE_ID> NP0043286 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(\[H])C(=O)OC([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O7/c1-19(17-24(31)35-7)9-10-22-29(5)14-11-20-27(2,3)23(37-26(33)18-25(32)36-8)13-15-28(20,4)21(29)12-16-30(22,6)34/h17,20-23,34H,9-16,18H2,1-8H3/b19-17-/t20-,21+,22-,23+,28-,29+,30-/m0/s1 > <INCHI_KEY> PVYSHBSFGAWMCJ-WBELKXPUSA-N > <FORMULA> C30H48O7 > <MOLECULAR_WEIGHT> 520.707 > <EXACT_MASS> 520.340003886 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 85 > <JCHEM_AVERAGE_POLARIZABILITY> 58.38447735417274 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,4aR,4bR,7S,8S,8aR,10aR)-7-hydroxy-8-[(3Z)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,1,4a,7,8a-pentamethyl-tetradecahydrophenanthren-2-yl 1-methyl propanedioate > <ALOGPS_LOGP> 5.10 > <JCHEM_LOGP> 5.439184545000002 > <ALOGPS_LOGS> -5.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.359415377378305 > <JCHEM_PKA_STRONGEST_BASIC> -0.4354485591654321 > <JCHEM_POLAR_SURFACE_AREA> 99.13000000000001 > <JCHEM_REFRACTIVITY> 141.3472 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.61e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,4aR,4bR,7S,8S,8aR,10aR)-7-hydroxy-8-[(3Z)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,1,4a,7,8a-pentamethyl-decahydrophenanthren-2-yl 1-methyl propanedioate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043286 (methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate)RDKit 3D 85 87 0 0 0 0 0 0 0 0999 V2000 5.3425 -3.8059 2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -3.2416 2.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -3.7704 4.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -4.6196 4.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -3.1227 4.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -2.6638 4.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -2.0467 4.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -2.7760 2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -1.4641 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -1.3594 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2878 -2.4757 -0.5423 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8021 -2.6325 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -3.7520 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -2.3144 -1.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -0.9069 -2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 0.1083 -1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2777 1.5253 -2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9959 2.2360 -2.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 1.3316 -3.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 2.6183 -3.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 3.3457 -2.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7484 2.4587 -2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0116 2.9608 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 4.1156 -2.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 1.8853 -2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 1.1043 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 1.4737 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 -0.0798 -0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 -0.8946 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 3.6547 -1.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6720 4.2051 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 4.7924 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 2.3256 -1.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2411 2.4565 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 1.0862 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 0.1263 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3204 0.6429 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -3.2925 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -3.6556 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -4.8701 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -3.0729 5.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -1.0155 4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -2.6194 4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -2.0244 6.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -3.0667 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.5932 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -0.6437 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -1.3202 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -1.5656 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -3.5069 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 -2.8275 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -1.7727 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -3.7269 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -2.6010 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -3.0277 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -0.6618 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -0.9193 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -0.3151 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 2.8470 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 2.9024 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.5253 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 0.6055 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 0.9041 -4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 3.2868 -4.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 2.3424 -4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 4.2818 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0074 2.3451 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 1.2162 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 -1.1586 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 -0.3826 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -1.8152 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 4.9998 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 3.4243 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 4.6423 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 4.9853 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 4.6038 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 5.7272 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 1.6699 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 2.9745 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 3.0627 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 0.6071 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 1.2656 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.3973 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 1.7304 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.2509 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 11 10 1 0 30 33 1 0 17 19 1 0 19 20 1 0 17 33 1 0 11 13 1 1 10 9 1 0 9 8 1 0 23 22 1 0 21 30 1 0 26 25 1 0 17 16 1 0 8 6 1 0 6 5 2 0 5 3 1 0 3 4 2 0 33 34 1 0 3 2 1 0 34 35 1 0 2 1 1 0 35 36 1 0 23 24 2 0 16 36 1 0 26 27 2 0 28 26 1 0 30 31 1 1 25 23 1 0 17 18 1 6 36 37 1 6 21 20 1 0 11 12 1 0 16 15 1 0 6 7 1 0 36 10 1 0 30 32 1 0 11 14 1 0 28 29 1 0 21 22 1 0 25 67 1 0 25 68 1 0 21 66 1 6 19 62 1 0 19 63 1 0 20 64 1 0 20 65 1 0 33 78 1 1 34 79 1 0 34 80 1 0 35 81 1 0 35 82 1 0 16 58 1 1 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 10 49 1 1 9 47 1 0 9 48 1 0 13 53 1 0 8 45 1 0 8 46 1 0 5 41 1 0 1 38 1 0 1 39 1 0 1 40 1 0 31 72 1 0 31 73 1 0 31 74 1 0 18 59 1 0 18 60 1 0 18 61 1 0 37 83 1 0 37 84 1 0 37 85 1 0 12 50 1 0 12 51 1 0 12 52 1 0 7 42 1 0 7 43 1 0 7 44 1 0 32 75 1 0 32 76 1 0 32 77 1 0 29 69 1 0 29 70 1 0 29 71 1 0 M END PDB for NP0043286 (methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 5.343 -3.806 2.335 0.00 0.00 C+0 HETATM 2 O UNK 0 4.174 -3.242 2.929 0.00 0.00 O+0 HETATM 3 C UNK 0 3.864 -3.770 4.134 0.00 0.00 C+0 HETATM 4 O UNK 0 4.504 -4.620 4.736 0.00 0.00 O+0 HETATM 5 C UNK 0 2.674 -3.123 4.727 0.00 0.00 C+0 HETATM 6 C UNK 0 1.564 -2.664 4.114 0.00 0.00 C+0 HETATM 7 C UNK 0 0.460 -2.047 4.938 0.00 0.00 C+0 HETATM 8 C UNK 0 1.262 -2.776 2.630 0.00 0.00 C+0 HETATM 9 C UNK 0 1.524 -1.464 1.873 0.00 0.00 C+0 HETATM 10 C UNK 0 0.845 -1.359 0.467 0.00 0.00 C+0 HETATM 11 C UNK 0 1.288 -2.476 -0.542 0.00 0.00 C+0 HETATM 12 C UNK 0 2.802 -2.632 -0.715 0.00 0.00 C+0 HETATM 13 O UNK 0 0.843 -3.752 -0.046 0.00 0.00 O+0 HETATM 14 C UNK 0 0.609 -2.314 -1.912 0.00 0.00 C+0 HETATM 15 C UNK 0 0.683 -0.907 -2.486 0.00 0.00 C+0 HETATM 16 C UNK 0 0.072 0.108 -1.500 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.278 1.525 -2.129 0.00 0.00 C+0 HETATM 18 C UNK 0 0.996 2.236 -2.644 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.228 1.332 -3.352 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.901 2.618 -3.845 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.662 3.346 -2.735 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.748 2.459 -2.365 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.012 2.961 -2.369 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.314 4.116 -2.640 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.017 1.885 -2.108 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.769 1.104 -0.857 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.104 1.474 0.100 0.00 0.00 O+0 HETATM 28 O UNK 0 -6.446 -0.080 -0.918 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.303 -0.895 0.247 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.766 3.655 -1.496 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.672 4.205 -0.362 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.780 4.792 -1.829 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.067 2.326 -1.025 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.241 2.457 0.266 0.00 0.00 C+0 HETATM 35 C UNK 0 0.130 1.086 0.843 0.00 0.00 C+0 HETATM 36 C UNK 0 0.869 0.126 -0.137 0.00 0.00 C+0 HETATM 37 C UNK 0 2.320 0.643 -0.277 0.00 0.00 C+0 HETATM 38 H UNK 0 5.524 -3.293 1.387 0.00 0.00 H+0 HETATM 39 H UNK 0 6.214 -3.656 2.980 0.00 0.00 H+0 HETATM 40 H UNK 0 5.190 -4.870 2.130 0.00 0.00 H+0 HETATM 41 H UNK 0 2.751 -3.073 5.810 0.00 0.00 H+0 HETATM 42 H UNK 0 0.273 -1.016 4.623 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.466 -2.619 4.822 0.00 0.00 H+0 HETATM 44 H UNK 0 0.702 -2.024 6.006 0.00 0.00 H+0 HETATM 45 H UNK 0 0.210 -3.067 2.518 0.00 0.00 H+0 HETATM 46 H UNK 0 1.841 -3.593 2.190 0.00 0.00 H+0 HETATM 47 H UNK 0 1.162 -0.644 2.498 0.00 0.00 H+0 HETATM 48 H UNK 0 2.605 -1.320 1.789 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.219 -1.566 0.669 0.00 0.00 H+0 HETATM 50 H UNK 0 3.026 -3.507 -1.339 0.00 0.00 H+0 HETATM 51 H UNK 0 3.297 -2.828 0.240 0.00 0.00 H+0 HETATM 52 H UNK 0 3.278 -1.773 -1.184 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.126 -3.727 0.034 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.449 -2.601 -1.831 0.00 0.00 H+0 HETATM 55 H UNK 0 1.033 -3.028 -2.631 0.00 0.00 H+0 HETATM 56 H UNK 0 1.716 -0.662 -2.745 0.00 0.00 H+0 HETATM 57 H UNK 0 0.129 -0.919 -3.429 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.914 -0.315 -1.244 0.00 0.00 H+0 HETATM 59 H UNK 0 1.483 2.847 -1.884 0.00 0.00 H+0 HETATM 60 H UNK 0 0.796 2.902 -3.486 0.00 0.00 H+0 HETATM 61 H UNK 0 1.735 1.525 -3.024 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.011 0.606 -3.096 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.678 0.904 -4.199 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.168 3.287 -4.305 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.604 2.342 -4.641 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.054 4.282 -3.152 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.007 2.345 -2.023 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.013 1.216 -2.975 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.252 -1.159 0.403 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.709 -0.383 1.125 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.871 -1.815 0.089 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.329 5.000 -0.734 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.304 3.424 0.071 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.084 4.642 0.453 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.091 4.985 -1.001 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.186 4.604 -2.723 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.322 5.727 -2.019 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.908 1.670 -0.744 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.817 2.974 1.040 0.00 0.00 H+0 HETATM 80 H UNK 0 0.655 3.063 0.109 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.795 0.607 1.190 0.00 0.00 H+0 HETATM 82 H UNK 0 0.738 1.266 1.738 0.00 0.00 H+0 HETATM 83 H UNK 0 2.930 0.397 0.596 0.00 0.00 H+0 HETATM 84 H UNK 0 2.372 1.730 -0.351 0.00 0.00 H+0 HETATM 85 H UNK 0 2.833 0.251 -1.155 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 3 1 CONECT 3 5 4 2 CONECT 4 3 CONECT 5 6 3 41 CONECT 6 8 5 7 CONECT 7 6 42 43 44 CONECT 8 9 6 45 46 CONECT 9 10 8 47 48 CONECT 10 11 9 36 49 CONECT 11 10 13 12 14 CONECT 12 11 50 51 52 CONECT 13 11 53 CONECT 14 15 11 54 55 CONECT 15 14 16 56 57 CONECT 16 17 36 15 58 CONECT 17 19 33 16 18 CONECT 18 17 59 60 61 CONECT 19 17 20 62 63 CONECT 20 19 21 64 65 CONECT 21 30 20 22 66 CONECT 22 23 21 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 26 23 67 68 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 69 70 71 CONECT 30 33 21 31 32 CONECT 31 30 72 73 74 CONECT 32 30 75 76 77 CONECT 33 30 17 34 78 CONECT 34 33 35 79 80 CONECT 35 34 36 81 82 CONECT 36 35 16 37 10 CONECT 37 36 83 84 85 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 5 CONECT 42 7 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 12 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 15 CONECT 58 16 CONECT 59 18 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 19 CONECT 64 20 CONECT 65 20 CONECT 66 21 CONECT 67 25 CONECT 68 25 CONECT 69 29 CONECT 70 29 CONECT 71 29 CONECT 72 31 CONECT 73 31 CONECT 74 31 CONECT 75 32 CONECT 76 32 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 34 CONECT 81 35 CONECT 82 35 CONECT 83 37 CONECT 84 37 CONECT 85 37 MASTER 0 0 0 0 0 0 0 0 85 0 174 0 END SMILES for NP0043286 (methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate)[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(\[H])C(=O)OC([H])([H])[H])\C([H])([H])[H] INCHI for NP0043286 (methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate)InChI=1S/C30H48O7/c1-19(17-24(31)35-7)9-10-22-29(5)14-11-20-27(2,3)23(37-26(33)18-25(32)36-8)13-15-28(20,4)21(29)12-16-30(22,6)34/h17,20-23,34H,9-16,18H2,1-8H3/b19-17-/t20-,21+,22-,23+,28-,29+,30-/m0/s1 3D Structure for NP0043286 (methyl (3R)-malonyl-(13S)-hydroxy-cheilanth-17-en-19-oate) | 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Synonyms |
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Chemical Formula | C30H48O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 520.7070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 520.34000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,4aR,4bR,7S,8S,8aR,10aR)-7-hydroxy-8-[(3Z)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,1,4a,7,8a-pentamethyl-tetradecahydrophenanthren-2-yl 1-methyl propanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,4aR,4bR,7S,8S,8aR,10aR)-7-hydroxy-8-[(3Z)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,1,4a,7,8a-pentamethyl-decahydrophenanthren-2-yl 1-methyl propanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(\[H])C(=O)OC([H])([H])[H])\C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O7/c1-19(17-24(31)35-7)9-10-22-29(5)14-11-20-27(2,3)23(37-26(33)18-25(32)36-8)13-15-28(20,4)21(29)12-16-30(22,6)34/h17,20-23,34H,9-16,18H2,1-8H3/b19-17-/t20-,21+,22-,23+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PVYSHBSFGAWMCJ-WBELKXPUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71665525 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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