Showing NP-Card for Fomitoside H (NP0005671)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:51:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:52:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005671 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fomitoside H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fomitoside H is found in Fomitopsis pinicola. It was first documented in 2005 (PMID: 15679320). Based on a literature review very few articles have been published on 1-methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005671 (Fomitoside H)Mrv1652307012118043D 119123 0 0 0 0 999 V2000 11.7339 2.4036 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9233 1.5650 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4002 0.3950 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6006 0.0873 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5793 -0.5039 -0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1409 -0.1071 -0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3961 -1.1047 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0296 1.1451 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4603 -0.1347 0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0400 0.2634 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 1.4552 0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -0.6632 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -0.4099 0.6282 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9021 -0.9141 1.8026 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4739 -1.2902 1.5004 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9071 -0.3677 0.4369 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0013 1.0739 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -0.7270 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -0.5713 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.1515 -2.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1633 0.1728 -1.9477 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6574 -0.7070 -0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1247 -0.8115 -0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6394 -2.1885 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 0.1536 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -0.8266 -1.1900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7752 -2.0791 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 0.2762 -1.9566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6439 0.0005 -1.5902 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6342 -0.9075 -0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8431 -0.6884 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0209 -1.5185 1.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0739 -2.9738 1.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1525 -3.5749 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3812 -3.2145 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2387 -4.1374 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0758 -2.0530 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 0.6835 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 1.0929 1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 1.6321 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 2.9395 0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5823 3.1176 -0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4256 2.1497 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0044 4.5235 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8830 4.9815 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 5.4240 0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8151 5.1796 -0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 3.9053 -0.6156 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9789 3.8511 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -0.7310 0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0219 0.6569 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 -1.7326 1.0185 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2451 -1.2689 1.3643 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7751 2.0153 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2504 2.5195 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8015 3.4182 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0057 -0.5137 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6155 -1.5370 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 -0.5659 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6270 -1.6190 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1439 -1.8139 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6838 1.3036 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5815 -1.1822 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9970 0.4949 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 0.7015 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -0.1555 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 -1.8087 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -1.1888 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -2.3237 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.1898 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.4949 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 1.7426 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -0.9802 -2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 0.7567 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 -0.1167 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 1.2533 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -1.7401 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -2.1712 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -2.7959 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 -2.6954 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 1.1687 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -0.2771 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 0.2078 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -2.9725 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -1.9741 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.3116 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.2809 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 0.1379 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 -0.4665 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 0.9939 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -1.9532 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 -1.0786 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -1.2124 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 -1.1807 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -3.2413 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -3.5081 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9094 -4.5856 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6778 -5.0626 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4844 -3.6295 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1492 -4.3688 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1982 -2.1647 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7643 -1.0625 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0971 -2.0246 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 3.1222 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5771 3.0504 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1430 1.9559 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5273 4.4623 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7947 4.7846 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 6.4695 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 5.3722 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 3.5175 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 4.4500 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 0.6714 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 1.1466 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 1.2865 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -1.9274 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -2.7419 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -0.5847 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -2.2029 1.6771 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 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 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 2 3 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 31 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 30 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 23 13 1 0 0 0 0 50 26 1 0 0 0 0 22 16 1 0 0 0 0 48 41 1 0 0 0 0 53 18 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 62 1 0 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 13 65 1 6 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 17 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 6 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 30 91 1 6 0 0 0 31 92 1 6 0 0 0 32 93 1 0 0 0 0 32 94 1 0 0 0 0 33 95 1 0 0 0 0 33 96 1 0 0 0 0 34 97 1 0 0 0 0 36 98 1 0 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 37101 1 0 0 0 0 37102 1 0 0 0 0 37103 1 0 0 0 0 41104 1 1 0 0 0 42105 1 6 0 0 0 43106 1 0 0 0 0 44107 1 1 0 0 0 45108 1 0 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 48111 1 6 0 0 0 49112 1 0 0 0 0 51113 1 0 0 0 0 51114 1 0 0 0 0 51115 1 0 0 0 0 52116 1 0 0 0 0 52117 1 0 0 0 0 53118 1 0 0 0 0 53119 1 0 0 0 0 M END 3D MOL for NP0005671 (Fomitoside H)RDKit 3D 119123 0 0 0 0 0 0 0 0999 V2000 11.7339 2.4036 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9233 1.5650 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4002 0.3950 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6006 0.0873 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5793 -0.5039 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1409 -0.1071 -0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3961 -1.1047 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0296 1.1451 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4603 -0.1347 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 0.2634 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 1.4552 0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -0.6632 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -0.4099 0.6282 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9021 -0.9141 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -1.2902 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -0.3677 0.4369 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0013 1.0739 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -0.7270 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -0.5713 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.1515 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 0.1728 -1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -0.7070 -0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1247 -0.8115 -0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6394 -2.1885 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 0.1536 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -0.8266 -1.1900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7752 -2.0791 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 0.2762 -1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 0.0005 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 -0.9075 -0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8431 -0.6884 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0209 -1.5185 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 -2.9738 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 -3.5749 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3812 -3.2145 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2387 -4.1374 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0758 -2.0530 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 0.6835 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 1.0929 1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 1.6321 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 2.9395 0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5823 3.1176 -0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4256 2.1497 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0044 4.5235 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8830 4.9815 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 5.4240 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 5.1796 -0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 3.9053 -0.6156 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9789 3.8511 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -0.7310 0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0219 0.6569 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 -1.7326 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 -1.2689 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7751 2.0153 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2504 2.5195 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8015 3.4182 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0057 -0.5137 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6155 -1.5370 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 -0.5659 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6270 -1.6190 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1439 -1.8139 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6838 1.3036 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5815 -1.1822 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9970 0.4949 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 0.7015 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -0.1555 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 -1.8087 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -1.1888 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -2.3237 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.1898 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.4949 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 1.7426 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -0.9802 -2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 0.7567 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 -0.1167 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 1.2533 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -1.7401 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -2.1712 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -2.7959 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 -2.6954 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 1.1687 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -0.2771 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 0.2078 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -2.9725 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -1.9741 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.3116 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.2809 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 0.1379 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 -0.4665 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 0.9939 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -1.9532 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 -1.0786 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -1.2124 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 -1.1807 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -3.2413 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -3.5081 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9094 -4.5856 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6778 -5.0626 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4844 -3.6295 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1492 -4.3688 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1982 -2.1647 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7643 -1.0625 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0971 -2.0246 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 3.1222 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5771 3.0504 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1430 1.9559 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5273 4.4623 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7947 4.7846 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 6.4695 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 5.3722 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 3.5175 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 4.4500 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 0.6714 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 1.1466 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 1.2865 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -1.9274 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -2.7419 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -0.5847 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -2.2029 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 6 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 19 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 3 35 36 1 0 35 37 1 0 31 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 30 50 1 0 50 51 1 1 50 52 1 0 52 53 1 0 23 13 1 0 50 26 1 0 22 16 1 0 48 41 1 0 53 18 1 0 1 54 1 0 1 55 1 0 1 56 1 0 5 57 1 0 5 58 1 0 7 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 13 65 1 6 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 17 70 1 0 17 71 1 0 17 72 1 0 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 22 77 1 6 24 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 25 83 1 0 27 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 6 31 92 1 6 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 36 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 37103 1 0 41104 1 1 42105 1 6 43106 1 0 44107 1 1 45108 1 0 46109 1 0 46110 1 0 48111 1 6 49112 1 0 51113 1 0 51114 1 0 51115 1 0 52116 1 0 52117 1 0 53118 1 0 53119 1 0 M END 3D SDF for NP0005671 (Fomitoside H)Mrv1652307012118043D 119123 0 0 0 0 999 V2000 11.7339 2.4036 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9233 1.5650 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4002 0.3950 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6006 0.0873 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5793 -0.5039 -0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1409 -0.1071 -0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3961 -1.1047 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0296 1.1451 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4603 -0.1347 0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0400 0.2634 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 1.4552 0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -0.6632 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -0.4099 0.6282 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9021 -0.9141 1.8026 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4739 -1.2902 1.5004 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9071 -0.3677 0.4369 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0013 1.0739 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -0.7270 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -0.5713 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.1515 -2.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1633 0.1728 -1.9477 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6574 -0.7070 -0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1247 -0.8115 -0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6394 -2.1885 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 0.1536 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -0.8266 -1.1900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7752 -2.0791 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 0.2762 -1.9566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6439 0.0005 -1.5902 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6342 -0.9075 -0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8431 -0.6884 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0209 -1.5185 1.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0739 -2.9738 1.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1525 -3.5749 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3812 -3.2145 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2387 -4.1374 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0758 -2.0530 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 0.6835 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 1.0929 1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 1.6321 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 2.9395 0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5823 3.1176 -0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4256 2.1497 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0044 4.5235 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8830 4.9815 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 5.4240 0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8151 5.1796 -0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 3.9053 -0.6156 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9789 3.8511 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -0.7310 0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0219 0.6569 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 -1.7326 1.0185 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2451 -1.2689 1.3643 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7751 2.0153 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2504 2.5195 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8015 3.4182 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0057 -0.5137 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6155 -1.5370 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 -0.5659 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6270 -1.6190 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1439 -1.8139 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6838 1.3036 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5815 -1.1822 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9970 0.4949 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 0.7015 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -0.1555 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 -1.8087 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -1.1888 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -2.3237 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.1898 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.4949 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 1.7426 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -0.9802 -2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 0.7567 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 -0.1167 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 1.2533 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -1.7401 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -2.1712 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -2.7959 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 -2.6954 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 1.1687 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -0.2771 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 0.2078 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -2.9725 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -1.9741 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.3116 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.2809 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 0.1379 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 -0.4665 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 0.9939 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -1.9532 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 -1.0786 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -1.2124 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 -1.1807 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -3.2413 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -3.5081 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9094 -4.5856 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6778 -5.0626 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4844 -3.6295 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1492 -4.3688 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1982 -2.1647 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7643 -1.0625 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0971 -2.0246 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 3.1222 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5771 3.0504 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1430 1.9559 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5273 4.4623 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7947 4.7846 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 6.4695 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 5.3722 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 3.5175 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 4.4500 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 0.6714 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 1.1466 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 1.2865 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -1.9274 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -2.7419 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -0.5847 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -2.2029 1.6771 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 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 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 2 3 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 31 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 30 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 23 13 1 0 0 0 0 50 26 1 0 0 0 0 22 16 1 0 0 0 0 48 41 1 0 0 0 0 53 18 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 62 1 0 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 13 65 1 6 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 17 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 6 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 30 91 1 6 0 0 0 31 92 1 6 0 0 0 32 93 1 0 0 0 0 32 94 1 0 0 0 0 33 95 1 0 0 0 0 33 96 1 0 0 0 0 34 97 1 0 0 0 0 36 98 1 0 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 37101 1 0 0 0 0 37102 1 0 0 0 0 37103 1 0 0 0 0 41104 1 1 0 0 0 42105 1 6 0 0 0 43106 1 0 0 0 0 44107 1 1 0 0 0 45108 1 0 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 48111 1 6 0 0 0 49112 1 0 0 0 0 51113 1 0 0 0 0 51114 1 0 0 0 0 51115 1 0 0 0 0 52116 1 0 0 0 0 52117 1 0 0 0 0 53118 1 0 0 0 0 53119 1 0 0 0 0 M END > <DATABASE_ID> NP0005671 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(47)53-35-34(46)29(43)23-51-37(35)48)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46,48-49H,10,12-23H2,1-9H3/t25-,26-,29-,30+,31-,34+,35-,37-,39+,40-,41-,42+/m1/s1 > <INCHI_KEY> DDHFHYJHYCAEKM-BVIRKNPXSA-N > <FORMULA> C42H66O11 > <MOLECULAR_WEIGHT> 746.979 > <EXACT_MASS> 746.460512945 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 119 > <JCHEM_AVERAGE_POLARIZABILITY> 85.30091837124556 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-3-methylpentanedioate > <ALOGPS_LOGP> 5.40 > <JCHEM_LOGP> 5.0667887263333355 > <ALOGPS_LOGS> -5.44 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.893350551270238 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.315240387012413 > <JCHEM_PKA_STRONGEST_BASIC> -3.008554678923039 > <JCHEM_POLAR_SURFACE_AREA> 169.04999999999998 > <JCHEM_REFRACTIVITY> 198.11930000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.68e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-3-methylpentanedioate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005671 (Fomitoside H)RDKit 3D 119123 0 0 0 0 0 0 0 0999 V2000 11.7339 2.4036 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9233 1.5650 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4002 0.3950 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6006 0.0873 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5793 -0.5039 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1409 -0.1071 -0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3961 -1.1047 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0296 1.1451 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4603 -0.1347 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 0.2634 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 1.4552 0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -0.6632 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -0.4099 0.6282 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9021 -0.9141 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -1.2902 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -0.3677 0.4369 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0013 1.0739 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -0.7270 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -0.5713 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.1515 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 0.1728 -1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -0.7070 -0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1247 -0.8115 -0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6394 -2.1885 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 0.1536 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -0.8266 -1.1900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7752 -2.0791 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 0.2762 -1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 0.0005 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 -0.9075 -0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8431 -0.6884 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0209 -1.5185 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 -2.9738 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 -3.5749 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3812 -3.2145 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2387 -4.1374 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0758 -2.0530 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 0.6835 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 1.0929 1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 1.6321 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 2.9395 0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5823 3.1176 -0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4256 2.1497 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0044 4.5235 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8830 4.9815 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 5.4240 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 5.1796 -0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 3.9053 -0.6156 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9789 3.8511 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -0.7310 0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0219 0.6569 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 -1.7326 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 -1.2689 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7751 2.0153 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2504 2.5195 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8015 3.4182 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0057 -0.5137 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6155 -1.5370 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 -0.5659 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6270 -1.6190 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1439 -1.8139 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6838 1.3036 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5815 -1.1822 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9970 0.4949 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 0.7015 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -0.1555 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 -1.8087 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -1.1888 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -2.3237 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.1898 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.4949 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 1.7426 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -0.9802 -2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 0.7567 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 -0.1167 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 1.2533 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -1.7401 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -2.1712 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -2.7959 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 -2.6954 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 1.1687 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -0.2771 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 0.2078 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -2.9725 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -1.9741 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.3116 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.2809 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 0.1379 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 -0.4665 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 0.9939 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -1.9532 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 -1.0786 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -1.2124 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 -1.1807 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -3.2413 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -3.5081 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9094 -4.5856 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6778 -5.0626 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4844 -3.6295 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1492 -4.3688 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1982 -2.1647 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7643 -1.0625 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0971 -2.0246 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 3.1222 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5771 3.0504 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1430 1.9559 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5273 4.4623 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7947 4.7846 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 6.4695 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 5.3722 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 3.5175 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 4.4500 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 0.6714 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 1.1466 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 1.2865 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -1.9274 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -2.7419 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -0.5847 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -2.2029 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 6 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 19 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 3 35 36 1 0 35 37 1 0 31 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 30 50 1 0 50 51 1 1 50 52 1 0 52 53 1 0 23 13 1 0 50 26 1 0 22 16 1 0 48 41 1 0 53 18 1 0 1 54 1 0 1 55 1 0 1 56 1 0 5 57 1 0 5 58 1 0 7 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 13 65 1 6 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 17 70 1 0 17 71 1 0 17 72 1 0 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 22 77 1 6 24 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 25 83 1 0 27 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 6 31 92 1 6 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 36 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 37103 1 0 41104 1 1 42105 1 6 43106 1 0 44107 1 1 45108 1 0 46109 1 0 46110 1 0 48111 1 6 49112 1 0 51113 1 0 51114 1 0 51115 1 0 52116 1 0 52117 1 0 53118 1 0 53119 1 0 M END PDB for NP0005671 (Fomitoside H)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 11.734 2.404 1.772 0.00 0.00 C+0 HETATM 2 O UNK 0 10.923 1.565 0.987 0.00 0.00 O+0 HETATM 3 C UNK 0 11.400 0.395 0.436 0.00 0.00 C+0 HETATM 4 O UNK 0 12.601 0.087 0.652 0.00 0.00 O+0 HETATM 5 C UNK 0 10.579 -0.504 -0.387 0.00 0.00 C+0 HETATM 6 C UNK 0 9.141 -0.107 -0.482 0.00 0.00 C+0 HETATM 7 C UNK 0 8.396 -1.105 -1.372 0.00 0.00 C+0 HETATM 8 O UNK 0 9.030 1.145 -1.056 0.00 0.00 O+0 HETATM 9 C UNK 0 8.460 -0.135 0.879 0.00 0.00 C+0 HETATM 10 C UNK 0 7.040 0.263 0.799 0.00 0.00 C+0 HETATM 11 O UNK 0 6.725 1.455 0.816 0.00 0.00 O+0 HETATM 12 O UNK 0 6.057 -0.663 0.706 0.00 0.00 O+0 HETATM 13 C UNK 0 4.677 -0.410 0.628 0.00 0.00 C+0 HETATM 14 C UNK 0 3.902 -0.914 1.803 0.00 0.00 C+0 HETATM 15 C UNK 0 2.474 -1.290 1.500 0.00 0.00 C+0 HETATM 16 C UNK 0 1.907 -0.368 0.437 0.00 0.00 C+0 HETATM 17 C UNK 0 2.001 1.074 0.844 0.00 0.00 C+0 HETATM 18 C UNK 0 0.487 -0.727 0.184 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.046 -0.571 -0.992 0.00 0.00 C+0 HETATM 20 C UNK 0 0.713 -0.152 -2.176 0.00 0.00 C+0 HETATM 21 C UNK 0 2.163 0.173 -1.948 0.00 0.00 C+0 HETATM 22 C UNK 0 2.657 -0.707 -0.835 0.00 0.00 C+0 HETATM 23 C UNK 0 4.125 -0.812 -0.704 0.00 0.00 C+0 HETATM 24 C UNK 0 4.639 -2.188 -1.138 0.00 0.00 C+0 HETATM 25 C UNK 0 4.747 0.154 -1.724 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.494 -0.827 -1.190 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.775 -2.079 -1.949 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.184 0.276 -1.957 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.644 0.001 -1.590 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.634 -0.908 -0.377 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.843 -0.688 0.403 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.021 -1.519 1.662 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.074 -2.974 1.435 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.152 -3.575 0.677 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.381 -3.215 0.434 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.239 -4.137 -0.444 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.076 -2.053 0.965 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.262 0.684 0.724 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.181 1.093 1.938 0.00 0.00 O+0 HETATM 40 O UNK 0 -5.754 1.632 -0.151 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.146 2.939 0.195 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.582 3.118 -0.254 0.00 0.00 C+0 HETATM 43 O UNK 0 -8.426 2.150 0.250 0.00 0.00 O+0 HETATM 44 C UNK 0 -8.004 4.524 0.114 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.883 4.981 -0.841 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.804 5.424 0.292 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.815 5.180 -0.635 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.304 3.905 -0.616 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.979 3.851 -0.193 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.280 -0.731 0.136 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.022 0.657 0.678 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.657 -1.733 1.018 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.245 -1.269 1.364 0.00 0.00 C+0 HETATM 54 H UNK 0 12.775 2.015 1.874 0.00 0.00 H+0 HETATM 55 H UNK 0 11.250 2.519 2.761 0.00 0.00 H+0 HETATM 56 H UNK 0 11.802 3.418 1.327 0.00 0.00 H+0 HETATM 57 H UNK 0 11.006 -0.514 -1.419 0.00 0.00 H+0 HETATM 58 H UNK 0 10.616 -1.537 0.057 0.00 0.00 H+0 HETATM 59 H UNK 0 7.957 -0.566 -2.235 0.00 0.00 H+0 HETATM 60 H UNK 0 7.627 -1.619 -0.771 0.00 0.00 H+0 HETATM 61 H UNK 0 9.144 -1.814 -1.775 0.00 0.00 H+0 HETATM 62 H UNK 0 9.684 1.304 -1.765 0.00 0.00 H+0 HETATM 63 H UNK 0 8.582 -1.182 1.245 0.00 0.00 H+0 HETATM 64 H UNK 0 8.997 0.495 1.605 0.00 0.00 H+0 HETATM 65 H UNK 0 4.603 0.702 0.657 0.00 0.00 H+0 HETATM 66 H UNK 0 3.858 -0.156 2.627 0.00 0.00 H+0 HETATM 67 H UNK 0 4.352 -1.809 2.281 0.00 0.00 H+0 HETATM 68 H UNK 0 1.851 -1.189 2.419 0.00 0.00 H+0 HETATM 69 H UNK 0 2.408 -2.324 1.115 0.00 0.00 H+0 HETATM 70 H UNK 0 2.563 1.190 1.820 0.00 0.00 H+0 HETATM 71 H UNK 0 1.002 1.495 1.078 0.00 0.00 H+0 HETATM 72 H UNK 0 2.499 1.743 0.149 0.00 0.00 H+0 HETATM 73 H UNK 0 0.698 -0.980 -2.957 0.00 0.00 H+0 HETATM 74 H UNK 0 0.211 0.757 -2.639 0.00 0.00 H+0 HETATM 75 H UNK 0 2.725 -0.117 -2.872 0.00 0.00 H+0 HETATM 76 H UNK 0 2.340 1.253 -1.806 0.00 0.00 H+0 HETATM 77 H UNK 0 2.271 -1.740 -1.105 0.00 0.00 H+0 HETATM 78 H UNK 0 5.213 -2.171 -2.061 0.00 0.00 H+0 HETATM 79 H UNK 0 3.729 -2.796 -1.328 0.00 0.00 H+0 HETATM 80 H UNK 0 5.154 -2.695 -0.294 0.00 0.00 H+0 HETATM 81 H UNK 0 4.360 1.169 -1.635 0.00 0.00 H+0 HETATM 82 H UNK 0 4.741 -0.277 -2.744 0.00 0.00 H+0 HETATM 83 H UNK 0 5.826 0.208 -1.445 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.004 -2.973 -1.385 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.619 -1.974 -2.695 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.889 -2.312 -2.588 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.855 1.281 -1.726 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.052 0.138 -3.070 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.160 -0.467 -2.457 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.068 0.994 -1.419 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.678 -1.953 -0.829 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.679 -1.079 -0.273 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.279 -1.212 2.446 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.974 -1.181 2.106 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.108 -3.241 0.889 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.938 -3.508 2.429 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.909 -4.586 0.168 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.678 -5.063 -0.674 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.484 -3.630 -1.376 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.149 -4.369 0.154 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.198 -2.165 0.730 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.764 -1.063 0.617 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.097 -2.025 2.093 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.014 3.122 1.289 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.577 3.050 -1.358 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.143 1.956 -0.431 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.527 4.462 1.082 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.795 4.785 -0.553 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.147 6.470 0.128 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.442 5.372 1.345 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.311 3.518 -1.669 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.427 4.450 -0.745 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.849 0.671 1.765 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.161 1.147 0.175 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.897 1.287 0.419 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.112 -1.927 1.989 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.531 -2.742 0.554 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.294 -0.585 2.212 0.00 0.00 H+0 HETATM 119 H UNK 0 0.301 -2.203 1.677 0.00 0.00 H+0 CONECT 1 2 54 55 56 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 57 58 CONECT 6 5 7 8 9 CONECT 7 6 59 60 61 CONECT 8 6 62 CONECT 9 6 10 63 64 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 23 65 CONECT 14 13 15 66 67 CONECT 15 14 16 68 69 CONECT 16 15 17 18 22 CONECT 17 16 70 71 72 CONECT 18 16 19 53 CONECT 19 18 20 26 CONECT 20 19 21 73 74 CONECT 21 20 22 75 76 CONECT 22 21 23 16 77 CONECT 23 22 24 25 13 CONECT 24 23 78 79 80 CONECT 25 23 81 82 83 CONECT 26 19 27 28 50 CONECT 27 26 84 85 86 CONECT 28 26 29 87 88 CONECT 29 28 30 89 90 CONECT 30 29 31 50 91 CONECT 31 30 32 38 92 CONECT 32 31 33 93 94 CONECT 33 32 34 95 96 CONECT 34 33 35 97 CONECT 35 34 36 37 CONECT 36 35 98 99 100 CONECT 37 35 101 102 103 CONECT 38 31 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 48 104 CONECT 42 41 43 44 105 CONECT 43 42 106 CONECT 44 42 45 46 107 CONECT 45 44 108 CONECT 46 44 47 109 110 CONECT 47 46 48 CONECT 48 47 49 41 111 CONECT 49 48 112 CONECT 50 30 51 52 26 CONECT 51 50 113 114 115 CONECT 52 50 53 116 117 CONECT 53 52 18 118 119 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 5 CONECT 58 5 CONECT 59 7 CONECT 60 7 CONECT 61 7 CONECT 62 8 CONECT 63 9 CONECT 64 9 CONECT 65 13 CONECT 66 14 CONECT 67 14 CONECT 68 15 CONECT 69 15 CONECT 70 17 CONECT 71 17 CONECT 72 17 CONECT 73 20 CONECT 74 20 CONECT 75 21 CONECT 76 21 CONECT 77 22 CONECT 78 24 CONECT 79 24 CONECT 80 24 CONECT 81 25 CONECT 82 25 CONECT 83 25 CONECT 84 27 CONECT 85 27 CONECT 86 27 CONECT 87 28 CONECT 88 28 CONECT 89 29 CONECT 90 29 CONECT 91 30 CONECT 92 31 CONECT 93 32 CONECT 94 32 CONECT 95 33 CONECT 96 33 CONECT 97 34 CONECT 98 36 CONECT 99 36 CONECT 100 36 CONECT 101 37 CONECT 102 37 CONECT 103 37 CONECT 104 41 CONECT 105 42 CONECT 106 43 CONECT 107 44 CONECT 108 45 CONECT 109 46 CONECT 110 46 CONECT 111 48 CONECT 112 49 CONECT 113 51 CONECT 114 51 CONECT 115 51 CONECT 116 52 CONECT 117 52 CONECT 118 53 CONECT 119 53 MASTER 0 0 0 0 0 0 0 0 119 0 246 0 END SMILES for NP0005671 (Fomitoside H)[H]O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0005671 (Fomitoside H)InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(47)53-35-34(46)29(43)23-51-37(35)48)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46,48-49H,10,12-23H2,1-9H3/t25-,26-,29-,30+,31-,34+,35-,37-,39+,40-,41-,42+/m1/s1 3D Structure for NP0005671 (Fomitoside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C42H66O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 746.9790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 746.46051 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-3-methylpentanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-3-methylpentanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)CC(C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@@H](CCC=C(C)C)C(=O)O[C@H]2[C@H](O)OC[C@@H](O)[C@@H]2O)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(47)53-35-34(46)29(43)23-51-37(35)48)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46,48-49H,10,12-23H2,1-9H3/t25-,26-,29-,30+,31-,34+,35-,37-,39?,40-,41-,42+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DDHFHYJHYCAEKM-BVIRKNPXSA-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 | NPA012144 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437714 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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