Showing NP-Card for Fomentarol D (NP0011823)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:23:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fomentarol D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-one belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Fomentarol D is found in Fomes fomentarius. It was first documented in 2013 (PMID: 23747096). Based on a literature review very few articles have been published on (1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011823 (Fomentarol D)Mrv1652307012121563D 97101 0 0 0 0 999 V2000 7.3166 -0.6200 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 -0.8771 0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0992 0.1812 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.0238 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 1.1406 -0.8379 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8388 1.3721 -2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 1.0614 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7907 2.2458 -0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6431 1.7126 -0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3991 2.7151 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 3.3180 -0.6863 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9420 4.6424 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 5.5923 -0.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1213 6.9317 -0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9855 7.9826 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 5.4909 0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9072 6.0466 0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 4.0389 1.0893 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9975 3.6049 2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 3.2393 -0.1858 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5733 3.6659 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 0.4868 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4655 -0.5999 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -0.6697 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.8185 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -2.0819 -1.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -2.6144 0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1975 -3.8747 0.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4727 -4.4932 1.4278 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1936 -5.6690 1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -4.7979 2.1258 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2804 -3.6191 2.2351 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0311 -2.9266 0.8880 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2691 -3.8505 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.6528 1.2148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0995 -1.8016 1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1475 -1.2476 0.7754 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8238 -0.1442 -0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6018 -0.6997 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -2.2739 -0.0405 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7454 -3.2119 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -2.5046 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -2.6199 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 -0.0304 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 0.0293 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 -1.5500 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 -0.8167 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 1.2033 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 -0.9894 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 2.0575 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 0.7200 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 1.2373 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 2.4160 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 1.2093 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 2.6564 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 3.0780 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 1.5968 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 2.9055 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 5.7114 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 6.7929 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 7.0203 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 8.0991 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 6.0482 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 6.8224 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 3.8754 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 4.0816 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 2.1984 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 4.1225 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 0.7252 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.1339 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 -1.9991 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 -4.5625 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -3.5719 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 -3.8105 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 -5.5455 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -5.6844 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 -5.0820 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 -2.8675 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -3.8829 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -3.6384 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -3.9072 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -4.9068 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -1.2009 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 -1.3903 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -2.9027 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -2.0724 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -0.8865 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -1.6540 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -0.0816 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -1.0046 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -3.5303 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 -2.6897 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -4.1066 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -3.0596 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -3.2068 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 -1.5964 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.3373 0.3270 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 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 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 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 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 6 0 0 0 2 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 1 0 0 0 38 7 1 0 0 0 0 20 11 1 0 0 0 0 38 22 1 0 0 0 0 35 23 1 0 0 0 0 33 27 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 1 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 1 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 1 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 6 0 0 0 11 58 1 6 0 0 0 13 59 1 6 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 16 63 1 1 0 0 0 17 64 1 0 0 0 0 18 65 1 1 0 0 0 19 66 1 0 0 0 0 20 67 1 1 0 0 0 21 68 1 0 0 0 0 22 69 1 1 0 0 0 24 70 1 0 0 0 0 27 71 1 1 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 1 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 1 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 M END 3D MOL for NP0011823 (Fomentarol D)RDKit 3D 97101 0 0 0 0 0 0 0 0999 V2000 7.3166 -0.6200 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 -0.8771 0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0992 0.1812 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.0238 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 1.1406 -0.8379 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8388 1.3721 -2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 1.0614 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7907 2.2458 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 1.7126 -0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3991 2.7151 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 3.3180 -0.6863 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9420 4.6424 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 5.5923 -0.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1213 6.9317 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 7.9826 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 5.4909 0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9072 6.0466 0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 4.0389 1.0893 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9975 3.6049 2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 3.2393 -0.1858 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5733 3.6659 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 0.4868 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4655 -0.5999 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -0.6697 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.8185 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -2.0819 -1.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -2.6144 0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1975 -3.8747 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4727 -4.4932 1.4278 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1936 -5.6690 1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -4.7979 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -3.6191 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -2.9266 0.8880 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2691 -3.8505 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.6528 1.2148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0995 -1.8016 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -1.2476 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -0.1442 -0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6018 -0.6997 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -2.2739 -0.0405 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7454 -3.2119 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -2.5046 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -2.6199 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 -0.0304 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 0.0293 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 -1.5500 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 -0.8167 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 1.2033 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 -0.9894 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 2.0575 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 0.7200 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 1.2373 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 2.4160 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 1.2093 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 2.6564 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 3.0780 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 1.5968 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 2.9055 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 5.7114 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 6.7929 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 7.0203 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 8.0991 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 6.0482 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 6.8224 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 3.8754 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 4.0816 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 2.1984 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 4.1225 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 0.7252 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.1339 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 -1.9991 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 -4.5625 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -3.5719 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 -3.8105 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 -5.5455 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -5.6844 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 -5.0820 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 -2.8675 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -3.8829 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -3.6384 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -3.9072 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -4.9068 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -1.2009 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 -1.3903 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -2.9027 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -2.0724 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -0.8865 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -1.6540 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -0.0816 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -1.0046 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -3.5303 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 -2.6897 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -4.1066 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -3.0596 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -3.2068 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 -1.5964 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.3373 0.3270 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 4 5 1 0 5 6 1 0 5 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 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 9 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 6 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 6 2 40 1 0 40 41 1 0 40 42 1 0 40 43 1 1 38 7 1 0 20 11 1 0 38 22 1 0 35 23 1 0 33 27 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 1 3 48 1 0 4 49 1 0 5 50 1 1 6 51 1 0 6 52 1 0 6 53 1 0 7 54 1 1 8 55 1 0 8 56 1 0 9 57 1 6 11 58 1 6 13 59 1 6 14 60 1 0 14 61 1 0 15 62 1 0 16 63 1 1 17 64 1 0 18 65 1 1 19 66 1 0 20 67 1 1 21 68 1 0 22 69 1 1 24 70 1 0 27 71 1 1 28 72 1 0 28 73 1 0 29 74 1 1 30 75 1 0 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 34 80 1 0 34 81 1 0 34 82 1 0 35 83 1 1 36 84 1 0 36 85 1 0 37 86 1 0 37 87 1 0 39 88 1 0 39 89 1 0 39 90 1 0 41 91 1 0 41 92 1 0 41 93 1 0 42 94 1 0 42 95 1 0 42 96 1 0 43 97 1 0 M END 3D SDF for NP0011823 (Fomentarol D)Mrv1652307012121563D 97101 0 0 0 0 999 V2000 7.3166 -0.6200 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 -0.8771 0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0992 0.1812 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.0238 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 1.1406 -0.8379 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8388 1.3721 -2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 1.0614 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7907 2.2458 -0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6431 1.7126 -0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3991 2.7151 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 3.3180 -0.6863 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9420 4.6424 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 5.5923 -0.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1213 6.9317 -0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9855 7.9826 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 5.4909 0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9072 6.0466 0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 4.0389 1.0893 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9975 3.6049 2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 3.2393 -0.1858 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5733 3.6659 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 0.4868 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4655 -0.5999 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -0.6697 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.8185 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -2.0819 -1.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -2.6144 0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1975 -3.8747 0.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4727 -4.4932 1.4278 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1936 -5.6690 1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -4.7979 2.1258 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2804 -3.6191 2.2351 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0311 -2.9266 0.8880 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2691 -3.8505 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.6528 1.2148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0995 -1.8016 1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1475 -1.2476 0.7754 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8238 -0.1442 -0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6018 -0.6997 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -2.2739 -0.0405 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7454 -3.2119 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -2.5046 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -2.6199 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 -0.0304 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 0.0293 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 -1.5500 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 -0.8167 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 1.2033 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 -0.9894 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 2.0575 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 0.7200 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 1.2373 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 2.4160 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 1.2093 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 2.6564 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 3.0780 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 1.5968 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 2.9055 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 5.7114 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 6.7929 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 7.0203 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 8.0991 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 6.0482 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 6.8224 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 3.8754 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 4.0816 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 2.1984 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 4.1225 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 0.7252 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.1339 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 -1.9991 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 -4.5625 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -3.5719 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 -3.8105 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 -5.5455 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -5.6844 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 -5.0820 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 -2.8675 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -3.8829 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -3.6384 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -3.9072 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -4.9068 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -1.2009 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 -1.3903 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -2.9027 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -2.0724 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -0.8865 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -1.6540 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -0.0816 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -1.0046 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -3.5303 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 -2.6897 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -4.1066 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -3.0596 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -3.2068 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 -1.5964 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.3373 0.3270 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 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 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 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 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 6 0 0 0 2 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 1 0 0 0 38 7 1 0 0 0 0 20 11 1 0 0 0 0 38 22 1 0 0 0 0 35 23 1 0 0 0 0 33 27 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 1 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 1 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 1 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 6 0 0 0 11 58 1 6 0 0 0 13 59 1 6 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 16 63 1 1 0 0 0 17 64 1 0 0 0 0 18 65 1 1 0 0 0 19 66 1 0 0 0 0 20 67 1 1 0 0 0 21 68 1 0 0 0 0 22 69 1 1 0 0 0 24 70 1 0 0 0 0 27 71 1 1 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 1 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 1 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 M END > <DATABASE_ID> NP0011823 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C(O[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@@]4([H])C(=C([H])C(=O)[C@@]5([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]45C([H])([H])[H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C34H54O9/c1-17(7-8-18(2)32(3,4)41)22-15-25(42-31-30(40)29(39)28(38)26(16-35)43-31)27-20-14-24(37)23-13-19(36)9-11-33(23,5)21(20)10-12-34(22,27)6/h7-8,14,17-19,21-23,25-31,35-36,38-41H,9-13,15-16H2,1-6H3/b8-7+/t17-,18+,19+,21+,22-,23-,25+,26-,27-,28-,29+,30-,31-,33-,34-/m1/s1 > <INCHI_KEY> MMWWBXILAPWVEK-SDCDWHJDSA-N > <FORMULA> C34H54O9 > <MOLECULAR_WEIGHT> 606.797 > <EXACT_MASS> 606.376783319 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 97 > <JCHEM_AVERAGE_POLARIZABILITY> 68.86890124266463 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one > <ALOGPS_LOGP> 1.99 > <JCHEM_LOGP> 2.0017196756666666 > <ALOGPS_LOGS> -3.83 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.196493843677679 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.210135124777766 > <JCHEM_PKA_STRONGEST_BASIC> -1.03009663934233 > <JCHEM_POLAR_SURFACE_AREA> 156.91 > <JCHEM_REFRACTIVITY> 162.6906 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.90e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011823 (Fomentarol D)RDKit 3D 97101 0 0 0 0 0 0 0 0999 V2000 7.3166 -0.6200 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 -0.8771 0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0992 0.1812 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.0238 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 1.1406 -0.8379 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8388 1.3721 -2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 1.0614 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7907 2.2458 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 1.7126 -0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3991 2.7151 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 3.3180 -0.6863 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9420 4.6424 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 5.5923 -0.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1213 6.9317 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 7.9826 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 5.4909 0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9072 6.0466 0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 4.0389 1.0893 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9975 3.6049 2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 3.2393 -0.1858 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5733 3.6659 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 0.4868 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4655 -0.5999 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -0.6697 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.8185 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -2.0819 -1.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -2.6144 0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1975 -3.8747 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4727 -4.4932 1.4278 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1936 -5.6690 1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -4.7979 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -3.6191 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -2.9266 0.8880 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2691 -3.8505 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.6528 1.2148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0995 -1.8016 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -1.2476 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -0.1442 -0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6018 -0.6997 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -2.2739 -0.0405 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7454 -3.2119 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -2.5046 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -2.6199 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 -0.0304 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 0.0293 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 -1.5500 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 -0.8167 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 1.2033 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 -0.9894 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 2.0575 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 0.7200 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 1.2373 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 2.4160 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 1.2093 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 2.6564 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 3.0780 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 1.5968 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 2.9055 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 5.7114 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 6.7929 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 7.0203 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 8.0991 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 6.0482 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 6.8224 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 3.8754 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 4.0816 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 2.1984 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 4.1225 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 0.7252 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.1339 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 -1.9991 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 -4.5625 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -3.5719 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 -3.8105 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 -5.5455 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -5.6844 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 -5.0820 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 -2.8675 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -3.8829 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -3.6384 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -3.9072 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -4.9068 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -1.2009 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 -1.3903 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -2.9027 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -2.0724 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -0.8865 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -1.6540 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -0.0816 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -1.0046 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -3.5303 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 -2.6897 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -4.1066 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -3.0596 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -3.2068 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 -1.5964 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.3373 0.3270 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 4 5 1 0 5 6 1 0 5 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 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 9 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 6 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 6 2 40 1 0 40 41 1 0 40 42 1 0 40 43 1 1 38 7 1 0 20 11 1 0 38 22 1 0 35 23 1 0 33 27 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 1 3 48 1 0 4 49 1 0 5 50 1 1 6 51 1 0 6 52 1 0 6 53 1 0 7 54 1 1 8 55 1 0 8 56 1 0 9 57 1 6 11 58 1 6 13 59 1 6 14 60 1 0 14 61 1 0 15 62 1 0 16 63 1 1 17 64 1 0 18 65 1 1 19 66 1 0 20 67 1 1 21 68 1 0 22 69 1 1 24 70 1 0 27 71 1 1 28 72 1 0 28 73 1 0 29 74 1 1 30 75 1 0 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 34 80 1 0 34 81 1 0 34 82 1 0 35 83 1 1 36 84 1 0 36 85 1 0 37 86 1 0 37 87 1 0 39 88 1 0 39 89 1 0 39 90 1 0 41 91 1 0 41 92 1 0 41 93 1 0 42 94 1 0 42 95 1 0 42 96 1 0 43 97 1 0 M END PDB for NP0011823 (Fomentarol D)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 7.317 -0.620 -0.602 0.00 0.00 C+0 HETATM 2 C UNK 0 6.082 -0.877 0.238 0.00 0.00 C+0 HETATM 3 C UNK 0 5.099 0.181 -0.070 0.00 0.00 C+0 HETATM 4 C UNK 0 3.892 0.024 -0.543 0.00 0.00 C+0 HETATM 5 C UNK 0 2.934 1.141 -0.838 0.00 0.00 C+0 HETATM 6 C UNK 0 2.839 1.372 -2.306 0.00 0.00 C+0 HETATM 7 C UNK 0 1.684 1.061 -0.078 0.00 0.00 C+0 HETATM 8 C UNK 0 0.791 2.246 -0.456 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.643 1.713 -0.408 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.399 2.715 0.143 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.313 3.318 -0.686 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.942 4.642 -0.805 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.878 5.592 -0.581 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.121 6.932 -0.499 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.986 7.983 -0.271 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.647 5.491 0.702 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.907 6.047 0.486 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.881 4.039 1.089 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.998 3.605 2.045 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.724 3.239 -0.186 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.573 3.666 -1.203 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.490 0.487 0.364 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.466 -0.600 0.139 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.328 -0.670 -0.826 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.223 -1.819 -0.902 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.792 -2.082 -1.986 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.401 -2.614 0.338 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.197 -3.875 0.096 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.473 -4.493 1.428 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.194 -5.669 1.231 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.189 -4.798 2.126 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.280 -3.619 2.235 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.031 -2.927 0.888 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.269 -3.850 -0.010 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.321 -1.653 1.215 0.00 0.00 C+0 HETATM 36 C UNK 0 0.100 -1.802 1.643 0.00 0.00 C+0 HETATM 37 C UNK 0 1.147 -1.248 0.775 0.00 0.00 C+0 HETATM 38 C UNK 0 0.824 -0.144 -0.160 0.00 0.00 C+0 HETATM 39 C UNK 0 0.602 -0.700 -1.519 0.00 0.00 C+0 HETATM 40 C UNK 0 5.606 -2.274 -0.041 0.00 0.00 C+0 HETATM 41 C UNK 0 6.745 -3.212 0.350 0.00 0.00 C+0 HETATM 42 C UNK 0 5.344 -2.505 -1.516 0.00 0.00 C+0 HETATM 43 O UNK 0 4.512 -2.620 0.747 0.00 0.00 O+0 HETATM 44 H UNK 0 7.052 -0.030 -1.524 0.00 0.00 H+0 HETATM 45 H UNK 0 8.052 0.029 -0.053 0.00 0.00 H+0 HETATM 46 H UNK 0 7.794 -1.550 -0.957 0.00 0.00 H+0 HETATM 47 H UNK 0 6.419 -0.817 1.302 0.00 0.00 H+0 HETATM 48 H UNK 0 5.431 1.203 0.122 0.00 0.00 H+0 HETATM 49 H UNK 0 3.563 -0.989 -0.731 0.00 0.00 H+0 HETATM 50 H UNK 0 3.466 2.058 -0.424 0.00 0.00 H+0 HETATM 51 H UNK 0 3.553 0.720 -2.893 0.00 0.00 H+0 HETATM 52 H UNK 0 1.857 1.237 -2.755 0.00 0.00 H+0 HETATM 53 H UNK 0 3.155 2.416 -2.610 0.00 0.00 H+0 HETATM 54 H UNK 0 1.936 1.209 1.015 0.00 0.00 H+0 HETATM 55 H UNK 0 1.041 2.656 -1.448 0.00 0.00 H+0 HETATM 56 H UNK 0 0.922 3.078 0.267 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.948 1.597 -1.466 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.321 2.906 -1.716 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.530 5.711 -1.472 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.356 6.793 0.290 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.595 7.020 -1.472 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.523 8.099 -1.097 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.138 6.048 1.507 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.087 6.822 1.050 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.919 3.875 1.438 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.135 4.082 2.060 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.041 2.198 0.045 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.384 4.122 -0.822 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.295 0.725 1.414 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.357 0.134 -1.548 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.952 -1.999 1.054 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.709 -4.563 -0.624 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.165 -3.572 -0.357 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.139 -3.811 1.990 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.725 -5.545 0.401 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.735 -5.684 1.642 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.457 -5.082 3.178 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.797 -2.868 2.887 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.349 -3.883 2.731 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.194 -3.638 -0.066 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.687 -3.907 -1.042 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.338 -4.907 0.383 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.894 -1.201 2.081 0.00 0.00 H+0 HETATM 84 H UNK 0 0.257 -1.390 2.686 0.00 0.00 H+0 HETATM 85 H UNK 0 0.275 -2.903 1.773 0.00 0.00 H+0 HETATM 86 H UNK 0 1.623 -2.072 0.163 0.00 0.00 H+0 HETATM 87 H UNK 0 2.029 -0.887 1.393 0.00 0.00 H+0 HETATM 88 H UNK 0 0.010 -1.654 -1.385 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.050 -0.082 -2.165 0.00 0.00 H+0 HETATM 90 H UNK 0 1.537 -1.005 -1.977 0.00 0.00 H+0 HETATM 91 H UNK 0 7.300 -3.530 -0.556 0.00 0.00 H+0 HETATM 92 H UNK 0 7.481 -2.690 0.991 0.00 0.00 H+0 HETATM 93 H UNK 0 6.357 -4.107 0.883 0.00 0.00 H+0 HETATM 94 H UNK 0 4.385 -3.060 -1.601 0.00 0.00 H+0 HETATM 95 H UNK 0 6.104 -3.207 -1.972 0.00 0.00 H+0 HETATM 96 H UNK 0 5.405 -1.596 -2.124 0.00 0.00 H+0 HETATM 97 H UNK 0 3.964 -3.337 0.327 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 1 3 40 47 CONECT 3 2 4 48 CONECT 4 3 5 49 CONECT 5 4 6 7 50 CONECT 6 5 51 52 53 CONECT 7 5 8 38 54 CONECT 8 7 9 55 56 CONECT 9 8 10 22 57 CONECT 10 9 11 CONECT 11 10 12 20 58 CONECT 12 11 13 CONECT 13 12 14 16 59 CONECT 14 13 15 60 61 CONECT 15 14 62 CONECT 16 13 17 18 63 CONECT 17 16 64 CONECT 18 16 19 20 65 CONECT 19 18 66 CONECT 20 18 21 11 67 CONECT 21 20 68 CONECT 22 9 23 38 69 CONECT 23 22 24 35 CONECT 24 23 25 70 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 33 71 CONECT 28 27 29 72 73 CONECT 29 28 30 31 74 CONECT 30 29 75 CONECT 31 29 32 76 77 CONECT 32 31 33 78 79 CONECT 33 32 34 35 27 CONECT 34 33 80 81 82 CONECT 35 33 36 23 83 CONECT 36 35 37 84 85 CONECT 37 36 38 86 87 CONECT 38 37 39 7 22 CONECT 39 38 88 89 90 CONECT 40 2 41 42 43 CONECT 41 40 91 92 93 CONECT 42 40 94 95 96 CONECT 43 40 97 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 2 CONECT 48 3 CONECT 49 4 CONECT 50 5 CONECT 51 6 CONECT 52 6 CONECT 53 6 CONECT 54 7 CONECT 55 8 CONECT 56 8 CONECT 57 9 CONECT 58 11 CONECT 59 13 CONECT 60 14 CONECT 61 14 CONECT 62 15 CONECT 63 16 CONECT 64 17 CONECT 65 18 CONECT 66 19 CONECT 67 20 CONECT 68 21 CONECT 69 22 CONECT 70 24 CONECT 71 27 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 32 CONECT 79 32 CONECT 80 34 CONECT 81 34 CONECT 82 34 CONECT 83 35 CONECT 84 36 CONECT 85 36 CONECT 86 37 CONECT 87 37 CONECT 88 39 CONECT 89 39 CONECT 90 39 CONECT 91 41 CONECT 92 41 CONECT 93 41 CONECT 94 42 CONECT 95 42 CONECT 96 42 CONECT 97 43 MASTER 0 0 0 0 0 0 0 0 97 0 202 0 END SMILES for NP0011823 (Fomentarol D)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C(O[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@@]4([H])C(=C([H])C(=O)[C@@]5([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]45C([H])([H])[H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0011823 (Fomentarol D)InChI=1S/C34H54O9/c1-17(7-8-18(2)32(3,4)41)22-15-25(42-31-30(40)29(39)28(38)26(16-35)43-31)27-20-14-24(37)23-13-19(36)9-11-33(23,5)21(20)10-12-34(22,27)6/h7-8,14,17-19,21-23,25-31,35-36,38-41H,9-13,15-16H2,1-6H3/b8-7+/t17-,18+,19+,21+,22-,23-,25+,26-,27-,28-,29+,30-,31-,33-,34-/m1/s1 3D Structure for NP0011823 (Fomentarol D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C34H54O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 606.7970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 606.37678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H54O9/c1-17(7-8-18(2)32(3,4)41)22-15-25(42-31-30(40)29(39)28(38)26(16-35)43-31)27-20-14-24(37)23-13-19(36)9-11-33(23,5)21(20)10-12-34(22,27)6/h7-8,14,17-19,21-23,25-31,35-36,38-41H,9-13,15-16H2,1-6H3/b8-7+/t17-,18+,19+,21+,22-,23-,25+,26-,27-,28-,29+,30-,31-,33-,34-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MMWWBXILAPWVEK-SDCDWHJDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Ergostane steroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Ergosterols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA000949 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443468 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71734693 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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