Showing NP-Card for (22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid (NP0016571)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:30:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:23:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016571 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid is found in Ganoderma lucidum and Ganoderma sp.. It was first documented in 2017 (PMID: 28504879). Based on a literature review very few articles have been published on CHEMBL4127595. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid)Mrv1652307042107223D 99102 0 0 0 0 999 V2000 5.7851 3.8620 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 2.5223 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 2.3882 -2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 1.4147 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 0.1482 -1.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8755 -0.8494 -0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5990 -1.0094 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5478 -0.7659 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8884 -0.3325 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -0.9230 3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -1.2817 3.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 -0.6522 4.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -0.2457 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8061 -1.6469 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -0.4680 -0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4829 0.6727 0.5986 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1843 0.3775 1.3115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4109 -0.1852 2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.6690 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9497 -2.0049 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.5072 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -0.4809 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.2044 -2.0468 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7327 -1.2330 -1.9468 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1820 -0.3594 -0.8889 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9689 1.0789 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.2897 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4848 1.7596 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -0.0144 -2.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5433 0.9258 -2.5907 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5758 0.5079 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6008 1.4836 -1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8973 1.3436 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8675 2.4365 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2781 0.3039 -2.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 0.0400 -0.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8679 -1.2593 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.9646 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -0.2262 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1180 0.3112 1.2158 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7779 -0.3901 1.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0859 -1.5617 2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -1.7516 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -3.0042 4.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -0.8107 4.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 3.8689 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 4.2657 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 4.5389 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 0.3361 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -0.5250 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -1.8398 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -1.3249 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 -0.2835 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 -1.1462 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9168 0.6559 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2001 -1.1190 4.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.3817 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -1.8755 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.4012 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -1.6463 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -1.3987 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 1.6596 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 0.6398 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 1.2671 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 0.5054 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -1.9790 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -2.4684 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -2.7423 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -2.2685 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.8096 -3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -2.2995 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -0.8737 -2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 1.1174 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 1.7270 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 1.5929 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 1.9949 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 2.3522 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 2.1097 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 0.2657 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -1.0419 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 0.7568 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 1.9755 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 -0.3390 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8687 2.0667 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 3.1378 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 3.0632 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -1.9100 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 -1.7322 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 -1.0276 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 1.7755 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 0.4056 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6577 1.2975 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -1.3357 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 0.0269 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 1.4042 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.2977 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -3.8761 3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -3.1435 5.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -3.0733 4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 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 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 22 27 1 0 0 0 0 27 28 1 1 0 0 0 27 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 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 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 43 44 1 0 0 0 0 43 45 2 0 0 0 0 25 15 1 0 0 0 0 39 27 1 0 0 0 0 25 19 1 0 0 0 0 41 21 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 5 49 1 6 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 6 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 1 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 1 0 0 0 18 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 6 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 1 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 41 96 1 1 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 M END 3D MOL for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid)RDKit 3D 99102 0 0 0 0 0 0 0 0999 V2000 5.7851 3.8620 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 2.5223 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 2.3882 -2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 1.4147 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 0.1482 -1.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8755 -0.8494 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -1.0094 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5478 -0.7659 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8884 -0.3325 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -0.9230 3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -1.2817 3.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 -0.6522 4.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -0.2457 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8061 -1.6469 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -0.4680 -0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4829 0.6727 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 0.3775 1.3115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4109 -0.1852 2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.6690 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9497 -2.0049 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.5072 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -0.4809 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.2044 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -1.2330 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -0.3594 -0.8889 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9689 1.0789 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.2897 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4848 1.7596 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -0.0144 -2.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 0.9258 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 0.5079 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6008 1.4836 -1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8973 1.3436 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8675 2.4365 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2781 0.3039 -2.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 0.0400 -0.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8679 -1.2593 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.9646 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -0.2262 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1180 0.3112 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 -0.3901 1.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0859 -1.5617 2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -1.7516 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -3.0042 4.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -0.8107 4.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 3.8689 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 4.2657 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 4.5389 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 0.3361 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -0.5250 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -1.8398 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -1.3249 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 -0.2835 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 -1.1462 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9168 0.6559 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2001 -1.1190 4.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.3817 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -1.8755 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.4012 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -1.6463 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -1.3987 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 1.6596 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 0.6398 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 1.2671 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 0.5054 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -1.9790 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -2.4684 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -2.7423 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -2.2685 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.8096 -3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -2.2995 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -0.8737 -2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 1.1174 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 1.7270 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 1.5929 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 1.9949 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 2.3522 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 2.1097 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 0.2657 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -1.0419 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 0.7568 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 1.9755 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 -0.3390 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8687 2.0667 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 3.1378 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 3.0632 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -1.9100 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 -1.7322 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 -1.0276 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 1.7755 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 0.4056 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6577 1.2975 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -1.3357 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 0.0269 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 1.4042 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.2977 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -3.8761 3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -3.1435 5.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -3.0733 4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 1 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 22 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 2 0 31 36 1 0 36 37 1 1 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 2 0 25 15 1 0 39 27 1 0 25 19 1 0 41 21 1 0 1 46 1 0 1 47 1 0 1 48 1 0 5 49 1 6 6 50 1 0 6 51 1 0 7 52 1 0 9 53 1 0 9 54 1 0 9 55 1 0 12 56 1 0 13 57 1 6 14 58 1 0 14 59 1 0 14 60 1 0 15 61 1 1 16 62 1 0 16 63 1 0 17 64 1 1 18 65 1 0 20 66 1 0 20 67 1 0 20 68 1 0 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 26 73 1 0 26 74 1 0 26 75 1 0 28 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 30 82 1 0 31 83 1 6 34 84 1 0 34 85 1 0 34 86 1 0 37 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 38 92 1 0 39 93 1 1 40 94 1 0 40 95 1 0 41 96 1 1 44 97 1 0 44 98 1 0 44 99 1 0 M END 3D SDF for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid)Mrv1652307042107223D 99102 0 0 0 0 999 V2000 5.7851 3.8620 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 2.5223 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 2.3882 -2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 1.4147 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 0.1482 -1.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8755 -0.8494 -0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5990 -1.0094 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5478 -0.7659 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8884 -0.3325 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -0.9230 3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -1.2817 3.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 -0.6522 4.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -0.2457 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8061 -1.6469 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -0.4680 -0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4829 0.6727 0.5986 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1843 0.3775 1.3115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4109 -0.1852 2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.6690 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9497 -2.0049 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.5072 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -0.4809 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.2044 -2.0468 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7327 -1.2330 -1.9468 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1820 -0.3594 -0.8889 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9689 1.0789 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.2897 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4848 1.7596 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -0.0144 -2.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5433 0.9258 -2.5907 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5758 0.5079 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6008 1.4836 -1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8973 1.3436 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8675 2.4365 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2781 0.3039 -2.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 0.0400 -0.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8679 -1.2593 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.9646 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -0.2262 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1180 0.3112 1.2158 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7779 -0.3901 1.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0859 -1.5617 2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -1.7516 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -3.0042 4.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -0.8107 4.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 3.8689 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 4.2657 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 4.5389 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 0.3361 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -0.5250 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -1.8398 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -1.3249 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 -0.2835 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 -1.1462 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9168 0.6559 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2001 -1.1190 4.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.3817 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -1.8755 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.4012 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -1.6463 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -1.3987 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 1.6596 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 0.6398 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 1.2671 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 0.5054 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -1.9790 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -2.4684 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -2.7423 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -2.2685 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.8096 -3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -2.2995 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -0.8737 -2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 1.1174 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 1.7270 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 1.5929 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 1.9949 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 2.3522 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 2.1097 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 0.2657 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -1.0419 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 0.7568 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 1.9755 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 -0.3390 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8687 2.0667 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 3.1378 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 3.0632 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -1.9100 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 -1.7322 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 -1.0276 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 1.7755 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 0.4056 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6577 1.2975 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -1.3357 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 0.0269 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 1.4042 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.2977 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -3.8761 3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -3.1435 5.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -3.0733 4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 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 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 22 27 1 0 0 0 0 27 28 1 1 0 0 0 27 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 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 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 43 44 1 0 0 0 0 43 45 2 0 0 0 0 25 15 1 0 0 0 0 39 27 1 0 0 0 0 25 19 1 0 0 0 0 41 21 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 5 49 1 6 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 6 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 1 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 1 0 0 0 18 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 6 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 1 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 41 96 1 1 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 M END > <DATABASE_ID> NP0016571 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[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])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+/t20-,25+,26-,27+,28-,29-,30-,34+,35+,36-/m0/s1 > <INCHI_KEY> GHQBLEWBYHWXAC-PRMUBRKNSA-N > <FORMULA> C36H54O9 > <MOLECULAR_WEIGHT> 630.819 > <EXACT_MASS> 630.376783319 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 71.74419938026344 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 5.37 > <JCHEM_LOGP> 4.4513544199999995 > <ALOGPS_LOGS> -5.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.616964667127245 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.416203710900106 > <JCHEM_PKA_STRONGEST_BASIC> -2.9663396546167586 > <JCHEM_POLAR_SURFACE_AREA> 136.43 > <JCHEM_REFRACTIVITY> 168.33990000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.10e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid)RDKit 3D 99102 0 0 0 0 0 0 0 0999 V2000 5.7851 3.8620 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 2.5223 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 2.3882 -2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 1.4147 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 0.1482 -1.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8755 -0.8494 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -1.0094 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5478 -0.7659 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8884 -0.3325 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -0.9230 3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -1.2817 3.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 -0.6522 4.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -0.2457 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8061 -1.6469 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -0.4680 -0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4829 0.6727 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 0.3775 1.3115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4109 -0.1852 2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.6690 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9497 -2.0049 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.5072 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -0.4809 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.2044 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -1.2330 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -0.3594 -0.8889 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9689 1.0789 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.2897 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4848 1.7596 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -0.0144 -2.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 0.9258 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 0.5079 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6008 1.4836 -1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8973 1.3436 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8675 2.4365 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2781 0.3039 -2.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 0.0400 -0.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8679 -1.2593 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.9646 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -0.2262 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1180 0.3112 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 -0.3901 1.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0859 -1.5617 2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -1.7516 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -3.0042 4.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -0.8107 4.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 3.8689 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 4.2657 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 4.5389 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 0.3361 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -0.5250 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -1.8398 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -1.3249 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 -0.2835 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 -1.1462 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9168 0.6559 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2001 -1.1190 4.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.3817 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -1.8755 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.4012 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -1.6463 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -1.3987 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 1.6596 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 0.6398 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 1.2671 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 0.5054 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -1.9790 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -2.4684 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -2.7423 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -2.2685 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.8096 -3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -2.2995 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -0.8737 -2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 1.1174 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 1.7270 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 1.5929 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 1.9949 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 2.3522 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 2.1097 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 0.2657 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -1.0419 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 0.7568 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 1.9755 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 -0.3390 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8687 2.0667 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 3.1378 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 3.0632 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -1.9100 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 -1.7322 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 -1.0276 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 1.7755 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 0.4056 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6577 1.2975 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -1.3357 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 0.0269 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 1.4042 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.2977 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -3.8761 3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -3.1435 5.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -3.0733 4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 1 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 22 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 2 0 31 36 1 0 36 37 1 1 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 2 0 25 15 1 0 39 27 1 0 25 19 1 0 41 21 1 0 1 46 1 0 1 47 1 0 1 48 1 0 5 49 1 6 6 50 1 0 6 51 1 0 7 52 1 0 9 53 1 0 9 54 1 0 9 55 1 0 12 56 1 0 13 57 1 6 14 58 1 0 14 59 1 0 14 60 1 0 15 61 1 1 16 62 1 0 16 63 1 0 17 64 1 1 18 65 1 0 20 66 1 0 20 67 1 0 20 68 1 0 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 26 73 1 0 26 74 1 0 26 75 1 0 28 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 30 82 1 0 31 83 1 6 34 84 1 0 34 85 1 0 34 86 1 0 37 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 38 92 1 0 39 93 1 1 40 94 1 0 40 95 1 0 41 96 1 1 44 97 1 0 44 98 1 0 44 99 1 0 M END PDB for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid)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 5.785 3.862 -0.507 0.00 0.00 C+0 HETATM 2 C UNK 0 5.652 2.522 -1.123 0.00 0.00 C+0 HETATM 3 O UNK 0 6.082 2.388 -2.301 0.00 0.00 O+0 HETATM 4 O UNK 0 5.096 1.415 -0.509 0.00 0.00 O+0 HETATM 5 C UNK 0 4.981 0.148 -1.125 0.00 0.00 C+0 HETATM 6 C UNK 0 5.875 -0.849 -0.503 0.00 0.00 C+0 HETATM 7 C UNK 0 5.599 -1.009 0.942 0.00 0.00 C+0 HETATM 8 C UNK 0 6.548 -0.766 1.841 0.00 0.00 C+0 HETATM 9 C UNK 0 7.888 -0.333 1.383 0.00 0.00 C+0 HETATM 10 C UNK 0 6.281 -0.923 3.281 0.00 0.00 C+0 HETATM 11 O UNK 0 5.184 -1.282 3.728 0.00 0.00 O+0 HETATM 12 O UNK 0 7.316 -0.652 4.157 0.00 0.00 O+0 HETATM 13 C UNK 0 3.577 -0.246 -1.480 0.00 0.00 C+0 HETATM 14 C UNK 0 3.806 -1.647 -2.145 0.00 0.00 C+0 HETATM 15 C UNK 0 2.642 -0.468 -0.408 0.00 0.00 C+0 HETATM 16 C UNK 0 2.483 0.673 0.599 0.00 0.00 C+0 HETATM 17 C UNK 0 1.184 0.378 1.312 0.00 0.00 C+0 HETATM 18 O UNK 0 1.411 -0.185 2.578 0.00 0.00 O+0 HETATM 19 C UNK 0 0.532 -0.669 0.464 0.00 0.00 C+0 HETATM 20 C UNK 0 0.950 -2.005 0.977 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.924 -0.507 0.309 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.438 -0.481 -0.930 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.779 -1.204 -2.047 0.00 0.00 C+0 HETATM 24 C UNK 0 0.733 -1.233 -1.947 0.00 0.00 C+0 HETATM 25 C UNK 0 1.182 -0.359 -0.889 0.00 0.00 C+0 HETATM 26 C UNK 0 0.969 1.079 -1.268 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.724 0.290 -1.153 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.485 1.760 -1.065 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.347 -0.014 -2.478 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.543 0.926 -2.591 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.576 0.508 -1.621 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.601 1.484 -1.440 0.00 0.00 O+0 HETATM 33 C UNK 0 -7.897 1.344 -1.808 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.867 2.437 -1.562 0.00 0.00 C+0 HETATM 35 O UNK 0 -8.278 0.304 -2.352 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.107 0.040 -0.279 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.868 -1.259 0.043 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.628 0.965 0.841 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.674 -0.226 -0.101 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.118 0.311 1.216 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.778 -0.390 1.493 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.086 -1.562 2.184 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.826 -1.752 3.524 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.158 -3.004 4.252 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.291 -0.811 4.113 0.00 0.00 O+0 HETATM 46 H UNK 0 5.685 3.869 0.591 0.00 0.00 H+0 HETATM 47 H UNK 0 6.810 4.266 -0.747 0.00 0.00 H+0 HETATM 48 H UNK 0 5.076 4.539 -1.035 0.00 0.00 H+0 HETATM 49 H UNK 0 5.448 0.336 -2.161 0.00 0.00 H+0 HETATM 50 H UNK 0 6.963 -0.525 -0.567 0.00 0.00 H+0 HETATM 51 H UNK 0 5.905 -1.840 -1.020 0.00 0.00 H+0 HETATM 52 H UNK 0 4.648 -1.325 1.365 0.00 0.00 H+0 HETATM 53 H UNK 0 8.591 -0.284 2.259 0.00 0.00 H+0 HETATM 54 H UNK 0 8.345 -1.146 0.746 0.00 0.00 H+0 HETATM 55 H UNK 0 7.917 0.656 0.928 0.00 0.00 H+0 HETATM 56 H UNK 0 8.200 -1.119 4.182 0.00 0.00 H+0 HETATM 57 H UNK 0 3.225 0.382 -2.289 0.00 0.00 H+0 HETATM 58 H UNK 0 3.041 -1.876 -2.889 0.00 0.00 H+0 HETATM 59 H UNK 0 3.804 -2.401 -1.351 0.00 0.00 H+0 HETATM 60 H UNK 0 4.820 -1.646 -2.630 0.00 0.00 H+0 HETATM 61 H UNK 0 2.727 -1.399 0.122 0.00 0.00 H+0 HETATM 62 H UNK 0 2.478 1.660 0.179 0.00 0.00 H+0 HETATM 63 H UNK 0 3.273 0.640 1.379 0.00 0.00 H+0 HETATM 64 H UNK 0 0.559 1.267 1.502 0.00 0.00 H+0 HETATM 65 H UNK 0 1.420 0.505 3.284 0.00 0.00 H+0 HETATM 66 H UNK 0 1.712 -1.979 1.783 0.00 0.00 H+0 HETATM 67 H UNK 0 0.039 -2.468 1.463 0.00 0.00 H+0 HETATM 68 H UNK 0 1.221 -2.742 0.190 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.187 -2.268 -2.066 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.079 -0.810 -3.039 0.00 0.00 H+0 HETATM 71 H UNK 0 1.016 -2.300 -1.867 0.00 0.00 H+0 HETATM 72 H UNK 0 1.100 -0.874 -2.947 0.00 0.00 H+0 HETATM 73 H UNK 0 0.153 1.117 -2.054 0.00 0.00 H+0 HETATM 74 H UNK 0 0.596 1.727 -0.467 0.00 0.00 H+0 HETATM 75 H UNK 0 1.808 1.593 -1.727 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.716 1.995 -0.303 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.374 2.352 -0.793 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.086 2.110 -2.044 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.716 0.266 -3.361 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.739 -1.042 -2.529 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.920 0.757 -3.643 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.238 1.976 -2.576 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.119 -0.339 -2.119 0.00 0.00 H+0 HETATM 84 H UNK 0 -9.869 2.067 -1.235 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.535 3.138 -0.763 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.030 3.063 -2.477 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.787 -1.910 -0.859 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.405 -1.732 0.925 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.932 -1.028 0.214 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.944 1.776 1.061 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.792 0.406 1.786 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.658 1.298 0.526 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.473 -1.336 -0.056 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.804 0.027 2.030 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.943 1.404 1.177 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.278 0.298 2.211 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.938 -3.876 3.572 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.539 -3.143 5.146 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.239 -3.073 4.484 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 13 49 CONECT 6 5 7 50 51 CONECT 7 6 8 52 CONECT 8 7 9 10 CONECT 9 8 53 54 55 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 56 CONECT 13 5 14 15 57 CONECT 14 13 58 59 60 CONECT 15 13 16 25 61 CONECT 16 15 17 62 63 CONECT 17 16 18 19 64 CONECT 18 17 65 CONECT 19 17 20 21 25 CONECT 20 19 66 67 68 CONECT 21 19 22 41 CONECT 22 21 23 27 CONECT 23 22 24 69 70 CONECT 24 23 25 71 72 CONECT 25 24 26 15 19 CONECT 26 25 73 74 75 CONECT 27 22 28 29 39 CONECT 28 27 76 77 78 CONECT 29 27 30 79 80 CONECT 30 29 31 81 82 CONECT 31 30 32 36 83 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 84 85 86 CONECT 35 33 CONECT 36 31 37 38 39 CONECT 37 36 87 88 89 CONECT 38 36 90 91 92 CONECT 39 36 40 27 93 CONECT 40 39 41 94 95 CONECT 41 40 42 21 96 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 97 98 99 CONECT 45 43 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 5 CONECT 50 6 CONECT 51 6 CONECT 52 7 CONECT 53 9 CONECT 54 9 CONECT 55 9 CONECT 56 12 CONECT 57 13 CONECT 58 14 CONECT 59 14 CONECT 60 14 CONECT 61 15 CONECT 62 16 CONECT 63 16 CONECT 64 17 CONECT 65 18 CONECT 66 20 CONECT 67 20 CONECT 68 20 CONECT 69 23 CONECT 70 23 CONECT 71 24 CONECT 72 24 CONECT 73 26 CONECT 74 26 CONECT 75 26 CONECT 76 28 CONECT 77 28 CONECT 78 28 CONECT 79 29 CONECT 80 29 CONECT 81 30 CONECT 82 30 CONECT 83 31 CONECT 84 34 CONECT 85 34 CONECT 86 34 CONECT 87 37 CONECT 88 37 CONECT 89 37 CONECT 90 38 CONECT 91 38 CONECT 92 38 CONECT 93 39 CONECT 94 40 CONECT 95 40 CONECT 96 41 CONECT 97 44 CONECT 98 44 CONECT 99 44 MASTER 0 0 0 0 0 0 0 0 99 0 204 0 END 3D PDB for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid)SMILES for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid)[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[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])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid)InChI=1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+/t20-,25+,26-,27+,28-,29-,30-,34+,35+,36-/m0/s1 Structure for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid)3D Structure for NP0016571 ((22S,24E)-15α-hydroxy-3β,7α,22-triacetoxylanosta-8,24-dien-26-oic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H54O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 630.8190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 630.37678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+/t20-,25+,26-,27+,28-,29-,30-,34+,35+,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GHQBLEWBYHWXAC-PRMUBRKNSA-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 | NPA022292 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438941 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589711 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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