Showing NP-Card for Erinarol E (NP0013522)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:51:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013522 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Erinarol E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Erinarol E is found in Hericium and Hericium erinaceus. It was first documented in 2014 (PMID: 25437304). Based on a literature review very few articles have been published on (1S,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl octadecanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013522 (Erinarol E)Mrv1652307042106573D 130133 0 0 0 0 999 V2000 15.9829 3.8440 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8583 2.7988 -1.1014 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3485 1.5635 -1.7826 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3344 0.4523 -1.8070 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9132 0.0195 -0.4274 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9287 -1.1026 -0.4861 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6578 -0.8211 -1.1985 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8289 0.2927 -0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4483 0.0382 0.7928 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6828 -1.2266 0.9736 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3849 -1.1893 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6646 -2.5288 0.4066 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3702 -2.5800 -0.3189 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3778 -1.5282 0.0944 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0800 -1.6328 1.5547 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0488 -0.6239 1.9637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7492 -0.8675 1.2766 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7174 0.1296 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 1.0816 2.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.0145 1.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 0.9326 1.7963 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2992 1.5623 0.6559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7904 1.6872 0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3377 0.2975 1.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9108 -0.7034 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 0.3317 1.1277 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4921 0.8852 -0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0058 0.7159 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2782 -0.7387 0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4709 -1.4596 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 -1.3044 1.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0725 -2.7507 1.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4815 -2.6640 0.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6683 -1.2066 0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6161 -1.1716 -0.9704 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3524 -1.8993 -2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0341 0.2189 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2144 0.7171 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 2.0886 -1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9581 2.7949 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9530 2.1255 -2.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8344 1.4591 -3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3305 3.5736 -2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3647 -0.9616 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -1.8007 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.5499 2.6119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0287 -1.8350 3.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -0.0447 2.4516 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7938 0.5790 3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 0.2928 2.8196 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3158 3.9947 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6046 4.7718 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8552 3.4869 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6552 2.5659 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9745 3.2414 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2719 1.1531 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5538 1.8368 -2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4407 0.7266 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7952 -0.4198 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5587 0.8767 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8184 -0.3675 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -1.9314 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7701 -1.5536 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8754 -0.5502 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0472 -1.7493 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9287 0.4042 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3777 1.2781 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 0.1132 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7864 0.8861 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2322 -2.1318 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4485 -1.3409 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 -0.3545 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5986 -1.0569 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 -2.6896 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 -3.3453 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 -2.5146 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -3.5727 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -0.4982 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -1.6554 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -2.6399 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 -1.5203 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 0.3806 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -0.6140 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -1.8752 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.9428 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 1.7362 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 1.0459 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 2.6205 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 2.0694 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 2.3504 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -0.8079 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -1.7294 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -0.4082 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 1.0660 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 0.4967 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 1.9925 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 1.0608 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5797 1.4029 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -1.7818 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 -0.8983 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 -2.4316 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3749 -0.9101 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3777 -3.2944 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -3.2249 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2541 -2.9432 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5983 -3.3163 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1006 -0.7149 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5749 -1.7044 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3380 -3.0058 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 -1.7003 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5095 -1.5102 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3807 0.8596 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8403 0.0256 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9333 2.7000 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9363 2.4095 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0352 3.8776 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1973 2.4805 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7995 1.6760 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6000 0.3962 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8231 1.6125 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1016 2.0625 -3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6076 4.0817 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1837 3.6865 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5007 4.1614 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -2.7446 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -2.1725 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -1.0335 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 1.5284 3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 0.8930 3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -0.6577 3.1455 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 1 0 0 0 0 7 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 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 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 31 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 21 1 0 0 0 0 48 24 1 0 0 0 0 44 26 1 0 0 0 0 34 29 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 9 68 1 0 0 0 0 9 69 1 0 0 0 0 10 70 1 0 0 0 0 10 71 1 0 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 12 74 1 0 0 0 0 12 75 1 0 0 0 0 13 76 1 0 0 0 0 13 77 1 0 0 0 0 14 78 1 0 0 0 0 14 79 1 0 0 0 0 15 80 1 0 0 0 0 15 81 1 0 0 0 0 16 82 1 0 0 0 0 16 83 1 0 0 0 0 17 84 1 0 0 0 0 17 85 1 0 0 0 0 21 86 1 1 0 0 0 22 87 1 0 0 0 0 22 88 1 0 0 0 0 23 89 1 0 0 0 0 23 90 1 0 0 0 0 25 91 1 0 0 0 0 25 92 1 0 0 0 0 25 93 1 0 0 0 0 26 94 1 1 0 0 0 27 95 1 0 0 0 0 27 96 1 0 0 0 0 28 97 1 0 0 0 0 28 98 1 0 0 0 0 30 99 1 0 0 0 0 30100 1 0 0 0 0 30101 1 0 0 0 0 31102 1 1 0 0 0 32103 1 0 0 0 0 32104 1 0 0 0 0 33105 1 0 0 0 0 33106 1 0 0 0 0 34107 1 1 0 0 0 35108 1 1 0 0 0 36109 1 0 0 0 0 36110 1 0 0 0 0 36111 1 0 0 0 0 37112 1 0 0 0 0 38113 1 0 0 0 0 39114 1 6 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 40117 1 0 0 0 0 41118 1 1 0 0 0 42119 1 0 0 0 0 42120 1 0 0 0 0 42121 1 0 0 0 0 43122 1 0 0 0 0 43123 1 0 0 0 0 43124 1 0 0 0 0 45125 1 0 0 0 0 46126 1 6 0 0 0 47127 1 0 0 0 0 49128 1 0 0 0 0 50129 1 0 0 0 0 50130 1 0 0 0 0 M END 3D MOL for NP0013522 (Erinarol E)RDKit 3D 130133 0 0 0 0 0 0 0 0999 V2000 15.9829 3.8440 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8583 2.7988 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3485 1.5635 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3344 0.4523 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9132 0.0195 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9287 -1.1026 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6578 -0.8211 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8289 0.2927 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4483 0.0382 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6828 -1.2266 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -1.1893 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6646 -2.5288 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 -2.5800 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -1.5282 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 -1.6328 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -0.6239 1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -0.8675 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 0.1296 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 1.0816 2.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.0145 1.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 0.9326 1.7963 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2992 1.5623 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 1.6872 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 0.2975 1.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9108 -0.7034 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 0.3317 1.1277 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4921 0.8852 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0058 0.7159 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2782 -0.7387 0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4709 -1.4596 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 -1.3044 1.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0725 -2.7507 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4815 -2.6640 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6683 -1.2066 0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6161 -1.1716 -0.9704 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3524 -1.8993 -2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0341 0.2189 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2144 0.7171 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 2.0886 -1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9581 2.7949 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9530 2.1255 -2.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8344 1.4591 -3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3305 3.5736 -2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3647 -0.9616 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -1.8007 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.5499 2.6119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0287 -1.8350 3.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -0.0447 2.4516 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7938 0.5790 3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 0.2928 2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3158 3.9947 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6046 4.7718 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8552 3.4869 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6552 2.5659 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9745 3.2414 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2719 1.1531 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5538 1.8368 -2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4407 0.7266 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7952 -0.4198 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5587 0.8767 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8184 -0.3675 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -1.9314 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7701 -1.5536 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8754 -0.5502 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0472 -1.7493 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9287 0.4042 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3777 1.2781 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 0.1132 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7864 0.8861 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2322 -2.1318 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4485 -1.3409 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 -0.3545 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5986 -1.0569 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 -2.6896 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 -3.3453 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 -2.5146 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -3.5727 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -0.4982 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -1.6554 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -2.6399 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 -1.5203 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 0.3806 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -0.6140 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -1.8752 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.9428 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 1.7362 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 1.0459 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 2.6205 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 2.0694 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 2.3504 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -0.8079 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -1.7294 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -0.4082 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 1.0660 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 0.4967 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 1.9925 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 1.0608 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5797 1.4029 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -1.7818 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 -0.8983 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 -2.4316 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3749 -0.9101 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3777 -3.2944 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -3.2249 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2541 -2.9432 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5983 -3.3163 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1006 -0.7149 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5749 -1.7044 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3380 -3.0058 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 -1.7003 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5095 -1.5102 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3807 0.8596 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8403 0.0256 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9333 2.7000 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9363 2.4095 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0352 3.8776 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1973 2.4805 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7995 1.6760 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6000 0.3962 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8231 1.6125 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1016 2.0625 -3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6076 4.0817 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1837 3.6865 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5007 4.1614 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -2.7446 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -2.1725 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -1.0335 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 1.5284 3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 0.8930 3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -0.6577 3.1455 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 31 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 1 48 50 1 0 50 21 1 0 48 24 1 0 44 26 1 0 34 29 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 21 86 1 1 22 87 1 0 22 88 1 0 23 89 1 0 23 90 1 0 25 91 1 0 25 92 1 0 25 93 1 0 26 94 1 1 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 30 99 1 0 30100 1 0 30101 1 0 31102 1 1 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 1 35108 1 1 36109 1 0 36110 1 0 36111 1 0 37112 1 0 38113 1 0 39114 1 6 40115 1 0 40116 1 0 40117 1 0 41118 1 1 42119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 43124 1 0 45125 1 0 46126 1 6 47127 1 0 49128 1 0 50129 1 0 50130 1 0 M END 3D SDF for NP0013522 (Erinarol E)Mrv1652307042106573D 130133 0 0 0 0 999 V2000 15.9829 3.8440 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8583 2.7988 -1.1014 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3485 1.5635 -1.7826 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3344 0.4523 -1.8070 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9132 0.0195 -0.4274 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9287 -1.1026 -0.4861 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6578 -0.8211 -1.1985 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8289 0.2927 -0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4483 0.0382 0.7928 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6828 -1.2266 0.9736 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3849 -1.1893 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6646 -2.5288 0.4066 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3702 -2.5800 -0.3189 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3778 -1.5282 0.0944 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0800 -1.6328 1.5547 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0488 -0.6239 1.9637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7492 -0.8675 1.2766 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7174 0.1296 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 1.0816 2.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.0145 1.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 0.9326 1.7963 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2992 1.5623 0.6559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7904 1.6872 0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3377 0.2975 1.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9108 -0.7034 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 0.3317 1.1277 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4921 0.8852 -0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0058 0.7159 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2782 -0.7387 0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4709 -1.4596 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 -1.3044 1.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0725 -2.7507 1.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4815 -2.6640 0.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6683 -1.2066 0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6161 -1.1716 -0.9704 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3524 -1.8993 -2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0341 0.2189 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2144 0.7171 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 2.0886 -1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9581 2.7949 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9530 2.1255 -2.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8344 1.4591 -3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3305 3.5736 -2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3647 -0.9616 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -1.8007 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.5499 2.6119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0287 -1.8350 3.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -0.0447 2.4516 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7938 0.5790 3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 0.2928 2.8196 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3158 3.9947 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6046 4.7718 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8552 3.4869 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6552 2.5659 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9745 3.2414 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2719 1.1531 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5538 1.8368 -2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4407 0.7266 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7952 -0.4198 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5587 0.8767 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8184 -0.3675 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -1.9314 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7701 -1.5536 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8754 -0.5502 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0472 -1.7493 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9287 0.4042 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3777 1.2781 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 0.1132 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7864 0.8861 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2322 -2.1318 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4485 -1.3409 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 -0.3545 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5986 -1.0569 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 -2.6896 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 -3.3453 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 -2.5146 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -3.5727 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -0.4982 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -1.6554 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -2.6399 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 -1.5203 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 0.3806 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -0.6140 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -1.8752 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.9428 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 1.7362 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 1.0459 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 2.6205 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 2.0694 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 2.3504 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -0.8079 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -1.7294 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -0.4082 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 1.0660 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 0.4967 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 1.9925 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 1.0608 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5797 1.4029 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -1.7818 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 -0.8983 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 -2.4316 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3749 -0.9101 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3777 -3.2944 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -3.2249 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2541 -2.9432 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5983 -3.3163 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1006 -0.7149 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5749 -1.7044 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3380 -3.0058 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 -1.7003 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5095 -1.5102 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3807 0.8596 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8403 0.0256 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9333 2.7000 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9363 2.4095 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0352 3.8776 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1973 2.4805 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7995 1.6760 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6000 0.3962 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8231 1.6125 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1016 2.0625 -3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6076 4.0817 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1837 3.6865 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5007 4.1614 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -2.7446 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -2.1725 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -1.0335 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 1.5284 3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 0.8930 3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -0.6577 3.1455 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 1 0 0 0 0 7 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 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 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 31 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 21 1 0 0 0 0 48 24 1 0 0 0 0 44 26 1 0 0 0 0 34 29 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 9 68 1 0 0 0 0 9 69 1 0 0 0 0 10 70 1 0 0 0 0 10 71 1 0 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 12 74 1 0 0 0 0 12 75 1 0 0 0 0 13 76 1 0 0 0 0 13 77 1 0 0 0 0 14 78 1 0 0 0 0 14 79 1 0 0 0 0 15 80 1 0 0 0 0 15 81 1 0 0 0 0 16 82 1 0 0 0 0 16 83 1 0 0 0 0 17 84 1 0 0 0 0 17 85 1 0 0 0 0 21 86 1 1 0 0 0 22 87 1 0 0 0 0 22 88 1 0 0 0 0 23 89 1 0 0 0 0 23 90 1 0 0 0 0 25 91 1 0 0 0 0 25 92 1 0 0 0 0 25 93 1 0 0 0 0 26 94 1 1 0 0 0 27 95 1 0 0 0 0 27 96 1 0 0 0 0 28 97 1 0 0 0 0 28 98 1 0 0 0 0 30 99 1 0 0 0 0 30100 1 0 0 0 0 30101 1 0 0 0 0 31102 1 1 0 0 0 32103 1 0 0 0 0 32104 1 0 0 0 0 33105 1 0 0 0 0 33106 1 0 0 0 0 34107 1 1 0 0 0 35108 1 1 0 0 0 36109 1 0 0 0 0 36110 1 0 0 0 0 36111 1 0 0 0 0 37112 1 0 0 0 0 38113 1 0 0 0 0 39114 1 6 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 40117 1 0 0 0 0 41118 1 1 0 0 0 42119 1 0 0 0 0 42120 1 0 0 0 0 42121 1 0 0 0 0 43122 1 0 0 0 0 43123 1 0 0 0 0 43124 1 0 0 0 0 45125 1 0 0 0 0 46126 1 6 0 0 0 47127 1 0 0 0 0 49128 1 0 0 0 0 50129 1 0 0 0 0 50130 1 0 0 0 0 M END > <DATABASE_ID> NP0013522 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])=C2[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]12O[H] > <INCHI_IDENTIFIER> InChI=1S/C46H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h24-25,32,34-37,39-42,47,49H,8-23,26-31,33H2,1-7H3/b25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1 > <INCHI_KEY> ACLTWGZKVIQUPD-XHAHBFBPSA-N > <FORMULA> C46H80O4 > <MOLECULAR_WEIGHT> 697.142 > <EXACT_MASS> 696.605661056 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 130 > <JCHEM_AVERAGE_POLARIZABILITY> 92.11521707674424 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl octadecanoate > <ALOGPS_LOGP> 9.85 > <JCHEM_LOGP> 12.697087784666675 > <ALOGPS_LOGS> -7.52 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.56202482832354 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.129551595025053 > <JCHEM_PKA_STRONGEST_BASIC> -3.413539747757051 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 211.76710000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.11e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl octadecanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013522 (Erinarol E)RDKit 3D 130133 0 0 0 0 0 0 0 0999 V2000 15.9829 3.8440 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8583 2.7988 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3485 1.5635 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3344 0.4523 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9132 0.0195 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9287 -1.1026 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6578 -0.8211 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8289 0.2927 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4483 0.0382 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6828 -1.2266 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -1.1893 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6646 -2.5288 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 -2.5800 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -1.5282 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 -1.6328 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -0.6239 1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -0.8675 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 0.1296 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 1.0816 2.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.0145 1.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 0.9326 1.7963 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2992 1.5623 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 1.6872 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 0.2975 1.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9108 -0.7034 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 0.3317 1.1277 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4921 0.8852 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0058 0.7159 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2782 -0.7387 0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4709 -1.4596 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 -1.3044 1.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0725 -2.7507 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4815 -2.6640 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6683 -1.2066 0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6161 -1.1716 -0.9704 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3524 -1.8993 -2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0341 0.2189 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2144 0.7171 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 2.0886 -1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9581 2.7949 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9530 2.1255 -2.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8344 1.4591 -3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3305 3.5736 -2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3647 -0.9616 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -1.8007 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.5499 2.6119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0287 -1.8350 3.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -0.0447 2.4516 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7938 0.5790 3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 0.2928 2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3158 3.9947 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6046 4.7718 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8552 3.4869 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6552 2.5659 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9745 3.2414 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2719 1.1531 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5538 1.8368 -2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4407 0.7266 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7952 -0.4198 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5587 0.8767 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8184 -0.3675 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -1.9314 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7701 -1.5536 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8754 -0.5502 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0472 -1.7493 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9287 0.4042 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3777 1.2781 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 0.1132 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7864 0.8861 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2322 -2.1318 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4485 -1.3409 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 -0.3545 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5986 -1.0569 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 -2.6896 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 -3.3453 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 -2.5146 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -3.5727 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -0.4982 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -1.6554 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -2.6399 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 -1.5203 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 0.3806 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -0.6140 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -1.8752 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.9428 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 1.7362 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 1.0459 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 2.6205 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 2.0694 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 2.3504 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -0.8079 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -1.7294 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -0.4082 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 1.0660 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 0.4967 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 1.9925 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 1.0608 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5797 1.4029 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -1.7818 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 -0.8983 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 -2.4316 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3749 -0.9101 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3777 -3.2944 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -3.2249 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2541 -2.9432 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5983 -3.3163 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1006 -0.7149 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5749 -1.7044 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3380 -3.0058 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 -1.7003 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5095 -1.5102 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3807 0.8596 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8403 0.0256 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9333 2.7000 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9363 2.4095 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0352 3.8776 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1973 2.4805 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7995 1.6760 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6000 0.3962 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8231 1.6125 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1016 2.0625 -3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6076 4.0817 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1837 3.6865 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5007 4.1614 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -2.7446 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -2.1725 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -1.0335 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 1.5284 3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 0.8930 3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -0.6577 3.1455 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 31 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 1 48 50 1 0 50 21 1 0 48 24 1 0 44 26 1 0 34 29 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 21 86 1 1 22 87 1 0 22 88 1 0 23 89 1 0 23 90 1 0 25 91 1 0 25 92 1 0 25 93 1 0 26 94 1 1 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 30 99 1 0 30100 1 0 30101 1 0 31102 1 1 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 1 35108 1 1 36109 1 0 36110 1 0 36111 1 0 37112 1 0 38113 1 0 39114 1 6 40115 1 0 40116 1 0 40117 1 0 41118 1 1 42119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 43124 1 0 45125 1 0 46126 1 6 47127 1 0 49128 1 0 50129 1 0 50130 1 0 M END PDB for NP0013522 (Erinarol E)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 15.983 3.844 -1.152 0.00 0.00 C+0 HETATM 2 C UNK 0 14.858 2.799 -1.101 0.00 0.00 C+0 HETATM 3 C UNK 0 15.348 1.563 -1.783 0.00 0.00 C+0 HETATM 4 C UNK 0 14.334 0.452 -1.807 0.00 0.00 C+0 HETATM 5 C UNK 0 13.913 0.020 -0.427 0.00 0.00 C+0 HETATM 6 C UNK 0 12.929 -1.103 -0.486 0.00 0.00 C+0 HETATM 7 C UNK 0 11.658 -0.821 -1.198 0.00 0.00 C+0 HETATM 8 C UNK 0 10.829 0.293 -0.630 0.00 0.00 C+0 HETATM 9 C UNK 0 10.448 0.038 0.793 0.00 0.00 C+0 HETATM 10 C UNK 0 9.683 -1.227 0.974 0.00 0.00 C+0 HETATM 11 C UNK 0 8.385 -1.189 0.183 0.00 0.00 C+0 HETATM 12 C UNK 0 7.665 -2.529 0.407 0.00 0.00 C+0 HETATM 13 C UNK 0 6.370 -2.580 -0.319 0.00 0.00 C+0 HETATM 14 C UNK 0 5.378 -1.528 0.094 0.00 0.00 C+0 HETATM 15 C UNK 0 5.080 -1.633 1.555 0.00 0.00 C+0 HETATM 16 C UNK 0 4.049 -0.624 1.964 0.00 0.00 C+0 HETATM 17 C UNK 0 2.749 -0.868 1.277 0.00 0.00 C+0 HETATM 18 C UNK 0 1.717 0.130 1.724 0.00 0.00 C+0 HETATM 19 O UNK 0 2.112 1.082 2.433 0.00 0.00 O+0 HETATM 20 O UNK 0 0.380 0.015 1.382 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.619 0.933 1.796 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.299 1.562 0.656 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.790 1.687 0.752 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.338 0.298 1.061 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.911 -0.703 0.038 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.842 0.332 1.128 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.492 0.885 -0.096 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.006 0.716 0.120 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.278 -0.739 0.011 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.471 -1.460 -1.045 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.755 -1.304 1.347 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.072 -2.751 1.145 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.482 -2.664 0.589 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.668 -1.207 0.119 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.616 -1.172 -0.970 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.352 -1.899 -2.241 0.00 0.00 C+0 HETATM 37 C UNK 0 -10.034 0.219 -1.299 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.214 0.717 -0.921 0.00 0.00 C+0 HETATM 39 C UNK 0 -11.687 2.089 -1.216 0.00 0.00 C+0 HETATM 40 C UNK 0 -11.958 2.795 0.112 0.00 0.00 C+0 HETATM 41 C UNK 0 -12.953 2.126 -2.014 0.00 0.00 C+0 HETATM 42 C UNK 0 -12.834 1.459 -3.351 0.00 0.00 C+0 HETATM 43 C UNK 0 -13.331 3.574 -2.236 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.365 -0.962 1.594 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.600 -1.801 2.262 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.178 -1.550 2.612 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.029 -1.835 3.966 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.870 -0.045 2.452 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.794 0.579 3.327 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.501 0.293 2.820 0.00 0.00 C+0 HETATM 51 H UNK 0 16.316 3.995 -2.193 0.00 0.00 H+0 HETATM 52 H UNK 0 15.605 4.772 -0.704 0.00 0.00 H+0 HETATM 53 H UNK 0 16.855 3.487 -0.545 0.00 0.00 H+0 HETATM 54 H UNK 0 14.655 2.566 -0.024 0.00 0.00 H+0 HETATM 55 H UNK 0 13.975 3.241 -1.553 0.00 0.00 H+0 HETATM 56 H UNK 0 16.272 1.153 -1.310 0.00 0.00 H+0 HETATM 57 H UNK 0 15.554 1.837 -2.854 0.00 0.00 H+0 HETATM 58 H UNK 0 13.441 0.727 -2.418 0.00 0.00 H+0 HETATM 59 H UNK 0 14.795 -0.420 -2.330 0.00 0.00 H+0 HETATM 60 H UNK 0 13.559 0.877 0.180 0.00 0.00 H+0 HETATM 61 H UNK 0 14.818 -0.368 0.101 0.00 0.00 H+0 HETATM 62 H UNK 0 13.440 -1.931 -1.065 0.00 0.00 H+0 HETATM 63 H UNK 0 12.770 -1.554 0.526 0.00 0.00 H+0 HETATM 64 H UNK 0 11.875 -0.550 -2.258 0.00 0.00 H+0 HETATM 65 H UNK 0 11.047 -1.749 -1.198 0.00 0.00 H+0 HETATM 66 H UNK 0 9.929 0.404 -1.264 0.00 0.00 H+0 HETATM 67 H UNK 0 11.378 1.278 -0.725 0.00 0.00 H+0 HETATM 68 H UNK 0 11.325 0.113 1.479 0.00 0.00 H+0 HETATM 69 H UNK 0 9.786 0.886 1.100 0.00 0.00 H+0 HETATM 70 H UNK 0 10.232 -2.132 0.603 0.00 0.00 H+0 HETATM 71 H UNK 0 9.448 -1.341 2.062 0.00 0.00 H+0 HETATM 72 H UNK 0 7.756 -0.355 0.508 0.00 0.00 H+0 HETATM 73 H UNK 0 8.599 -1.057 -0.896 0.00 0.00 H+0 HETATM 74 H UNK 0 7.535 -2.690 1.496 0.00 0.00 H+0 HETATM 75 H UNK 0 8.322 -3.345 0.004 0.00 0.00 H+0 HETATM 76 H UNK 0 6.533 -2.515 -1.420 0.00 0.00 H+0 HETATM 77 H UNK 0 5.910 -3.573 -0.137 0.00 0.00 H+0 HETATM 78 H UNK 0 5.741 -0.498 -0.111 0.00 0.00 H+0 HETATM 79 H UNK 0 4.480 -1.655 -0.541 0.00 0.00 H+0 HETATM 80 H UNK 0 4.644 -2.640 1.814 0.00 0.00 H+0 HETATM 81 H UNK 0 6.027 -1.520 2.132 0.00 0.00 H+0 HETATM 82 H UNK 0 4.478 0.381 1.691 0.00 0.00 H+0 HETATM 83 H UNK 0 3.937 -0.614 3.083 0.00 0.00 H+0 HETATM 84 H UNK 0 2.382 -1.875 1.635 0.00 0.00 H+0 HETATM 85 H UNK 0 2.788 -0.943 0.194 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.049 1.736 2.355 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.059 1.046 -0.307 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.931 2.620 0.464 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.175 2.069 -0.212 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.110 2.350 1.566 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.806 -0.808 -0.040 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.279 -1.729 0.234 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.357 -0.408 -0.945 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.119 1.066 1.963 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.151 0.497 -1.046 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.336 1.992 -0.076 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.157 1.061 1.189 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.580 1.403 -0.479 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.489 -1.782 -0.650 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.306 -0.898 -1.958 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.016 -2.432 -1.222 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.375 -0.910 2.185 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.378 -3.294 0.508 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.142 -3.225 2.162 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.254 -2.943 1.336 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.598 -3.316 -0.290 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.101 -0.715 1.045 0.00 0.00 H+0 HETATM 108 H UNK 0 -10.575 -1.704 -0.594 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.338 -3.006 -2.154 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.259 -1.700 -2.895 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.509 -1.510 -2.838 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.381 0.860 -1.870 0.00 0.00 H+0 HETATM 113 H UNK 0 -11.840 0.026 -0.355 0.00 0.00 H+0 HETATM 114 H UNK 0 -10.933 2.700 -1.736 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.936 2.410 0.466 0.00 0.00 H+0 HETATM 116 H UNK 0 -12.035 3.878 -0.008 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.197 2.481 0.851 0.00 0.00 H+0 HETATM 118 H UNK 0 -13.800 1.676 -1.417 0.00 0.00 H+0 HETATM 119 H UNK 0 -12.600 0.396 -3.335 0.00 0.00 H+0 HETATM 120 H UNK 0 -13.823 1.613 -3.863 0.00 0.00 H+0 HETATM 121 H UNK 0 -12.102 2.063 -3.941 0.00 0.00 H+0 HETATM 122 H UNK 0 -13.608 4.082 -1.290 0.00 0.00 H+0 HETATM 123 H UNK 0 -14.184 3.687 -2.950 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.501 4.161 -2.675 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.022 -2.745 2.587 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.461 -2.172 2.057 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.837 -1.034 4.516 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.532 1.528 3.470 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.508 0.893 3.771 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.990 -0.658 3.146 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 1 3 54 55 CONECT 3 2 4 56 57 CONECT 4 3 5 58 59 CONECT 5 4 6 60 61 CONECT 6 5 7 62 63 CONECT 7 6 8 64 65 CONECT 8 7 9 66 67 CONECT 9 8 10 68 69 CONECT 10 9 11 70 71 CONECT 11 10 12 72 73 CONECT 12 11 13 74 75 CONECT 13 12 14 76 77 CONECT 14 13 15 78 79 CONECT 15 14 16 80 81 CONECT 16 15 17 82 83 CONECT 17 16 18 84 85 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 50 86 CONECT 22 21 23 87 88 CONECT 23 22 24 89 90 CONECT 24 23 25 26 48 CONECT 25 24 91 92 93 CONECT 26 24 27 44 94 CONECT 27 26 28 95 96 CONECT 28 27 29 97 98 CONECT 29 28 30 31 34 CONECT 30 29 99 100 101 CONECT 31 29 32 44 102 CONECT 32 31 33 103 104 CONECT 33 32 34 105 106 CONECT 34 33 35 29 107 CONECT 35 34 36 37 108 CONECT 36 35 109 110 111 CONECT 37 35 38 112 CONECT 38 37 39 113 CONECT 39 38 40 41 114 CONECT 40 39 115 116 117 CONECT 41 39 42 43 118 CONECT 42 41 119 120 121 CONECT 43 41 122 123 124 CONECT 44 31 45 26 CONECT 45 44 46 125 CONECT 46 45 47 48 126 CONECT 47 46 127 CONECT 48 46 49 50 24 CONECT 49 48 128 CONECT 50 48 21 129 130 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 5 CONECT 62 6 CONECT 63 6 CONECT 64 7 CONECT 65 7 CONECT 66 8 CONECT 67 8 CONECT 68 9 CONECT 69 9 CONECT 70 10 CONECT 71 10 CONECT 72 11 CONECT 73 11 CONECT 74 12 CONECT 75 12 CONECT 76 13 CONECT 77 13 CONECT 78 14 CONECT 79 14 CONECT 80 15 CONECT 81 15 CONECT 82 16 CONECT 83 16 CONECT 84 17 CONECT 85 17 CONECT 86 21 CONECT 87 22 CONECT 88 22 CONECT 89 23 CONECT 90 23 CONECT 91 25 CONECT 92 25 CONECT 93 25 CONECT 94 26 CONECT 95 27 CONECT 96 27 CONECT 97 28 CONECT 98 28 CONECT 99 30 CONECT 100 30 CONECT 101 30 CONECT 102 31 CONECT 103 32 CONECT 104 32 CONECT 105 33 CONECT 106 33 CONECT 107 34 CONECT 108 35 CONECT 109 36 CONECT 110 36 CONECT 111 36 CONECT 112 37 CONECT 113 38 CONECT 114 39 CONECT 115 40 CONECT 116 40 CONECT 117 40 CONECT 118 41 CONECT 119 42 CONECT 120 42 CONECT 121 42 CONECT 122 43 CONECT 123 43 CONECT 124 43 CONECT 125 45 CONECT 126 46 CONECT 127 47 CONECT 128 49 CONECT 129 50 CONECT 130 50 MASTER 0 0 0 0 0 0 0 0 130 0 266 0 END SMILES for NP0013522 (Erinarol E)[H]O[C@@]1([H])C([H])=C2[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]12O[H] INCHI for NP0013522 (Erinarol E)InChI=1S/C46H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h24-25,32,34-37,39-42,47,49H,8-23,26-31,33H2,1-7H3/b25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1 3D Structure for NP0013522 (Erinarol E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H80O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 697.1420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 696.60566 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl octadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl octadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C3=C[C@H](O)[C@@]2(O)C1)[C@H](C)\C=C\[C@H](C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h24-25,32,34-37,39-42,47,49H,8-23,26-31,33H2,1-7H3/b25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ACLTWGZKVIQUPD-XHAHBFBPSA-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 | NPA008331 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58133365 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 118719400 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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