Showing NP-Card for Butyl lucidenate A (NP0008944)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:25:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:01:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008944 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Butyl lucidenate A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Butyl lucidenate A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Butyl lucidenate A is found in Ganoderma lucidum. It was first documented in 2010 (PMID: 20039640). Based on a literature review very few articles have been published on butyl lucidenate A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008944 (Butyl lucidenate A)Mrv1652307012120303D 83 86 0 0 0 0 999 V2000 9.1954 2.1000 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1571 1.3636 0.3887 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1602 -0.1332 0.1845 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9706 -0.5879 -0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7503 -0.2473 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -0.6052 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 -1.2176 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -0.3019 0.0075 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6578 -1.5227 0.6956 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3003 -1.2381 1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4880 -0.1274 2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -0.7997 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1317 -1.8860 -0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2355 -1.6714 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -2.3542 -2.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -0.5266 -0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2940 0.7273 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -0.5264 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 0.0882 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 0.3889 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 0.6778 2.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.3574 1.6704 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1165 -0.7220 0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6220 -2.0347 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 0.4832 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9801 -0.6590 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 1.7167 1.3781 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5679 2.6109 0.8707 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5932 1.7584 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7096 1.6805 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 1.0184 -1.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0159 -0.1746 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 1.9868 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 0.6399 -0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4680 -0.5996 -1.6565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0758 -1.1734 -1.5588 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1263 -2.5524 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 3.1920 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1753 2.0177 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3808 1.8449 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 1.7086 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 1.6071 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2518 -0.6734 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0650 -0.3606 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 -1.6922 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 -0.1450 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -0.0303 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 0.5398 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.7645 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -2.4021 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -2.1263 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 0.8237 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -0.4460 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 0.0177 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 0.1477 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 -1.6867 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -2.8923 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 1.0858 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 0.5128 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 1.5461 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 1.3775 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 0.1349 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -2.3870 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -2.8575 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -1.8598 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -0.8923 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 -0.3527 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 -1.5758 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 2.3372 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 1.4437 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 3.2189 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 3.2838 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 -0.5690 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0691 0.2142 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9991 -0.9114 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 2.6731 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 1.4736 -3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 2.6074 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 1.4470 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -0.3728 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -1.4105 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -1.1182 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -2.6655 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 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 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 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 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 19 25 1 0 0 0 0 25 26 1 1 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 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 23 12 1 0 0 0 0 34 25 1 0 0 0 0 23 16 1 0 0 0 0 36 18 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 1 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 6 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 6 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 6 0 0 0 37 83 1 0 0 0 0 M END 3D MOL for NP0008944 (Butyl lucidenate A)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 9.1954 2.1000 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1571 1.3636 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1602 -0.1332 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9706 -0.5879 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 -0.2473 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -0.6052 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 -1.2176 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -0.3019 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 -1.5227 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.2381 1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4880 -0.1274 2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -0.7997 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1317 -1.8860 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 -1.6714 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -2.3542 -2.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -0.5266 -0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2940 0.7273 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -0.5264 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 0.0882 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 0.3889 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 0.6778 2.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.3574 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -0.7220 0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6220 -2.0347 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 0.4832 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9801 -0.6590 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 1.7167 1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 2.6109 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5932 1.7584 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7096 1.6805 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 1.0184 -1.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0159 -0.1746 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 1.9868 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 0.6399 -0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4680 -0.5996 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 -1.1734 -1.5588 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1263 -2.5524 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 3.1920 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1753 2.0177 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3808 1.8449 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 1.7086 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 1.6071 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2518 -0.6734 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0650 -0.3606 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 -1.6922 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 -0.1450 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -0.0303 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 0.5398 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.7645 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -2.4021 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -2.1263 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 0.8237 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -0.4460 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 0.0177 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 0.1477 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 -1.6867 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -2.8923 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 1.0858 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 0.5128 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 1.5461 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 1.3775 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 0.1349 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -2.3870 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -2.8575 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -1.8598 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -0.8923 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 -0.3527 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 -1.5758 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 2.3372 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 1.4437 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 3.2189 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 3.2838 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 -0.5690 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0691 0.2142 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9991 -0.9114 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 2.6731 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 1.4736 -3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 2.6074 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 1.4470 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -0.3728 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -1.4105 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -1.1182 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -2.6655 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 1 19 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 6 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 23 12 1 0 34 25 1 0 23 16 1 0 36 18 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 10 51 1 1 11 52 1 0 11 53 1 0 11 54 1 0 12 55 1 6 13 56 1 0 13 57 1 0 17 58 1 0 17 59 1 0 17 60 1 0 22 61 1 0 22 62 1 0 24 63 1 0 24 64 1 0 24 65 1 0 26 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 33 76 1 0 33 77 1 0 33 78 1 0 34 79 1 6 35 80 1 0 35 81 1 0 36 82 1 6 37 83 1 0 M END 3D SDF for NP0008944 (Butyl lucidenate A)Mrv1652307012120303D 83 86 0 0 0 0 999 V2000 9.1954 2.1000 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1571 1.3636 0.3887 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1602 -0.1332 0.1845 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9706 -0.5879 -0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7503 -0.2473 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -0.6052 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 -1.2176 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -0.3019 0.0075 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6578 -1.5227 0.6956 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3003 -1.2381 1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4880 -0.1274 2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -0.7997 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1317 -1.8860 -0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2355 -1.6714 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -2.3542 -2.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -0.5266 -0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2940 0.7273 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -0.5264 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 0.0882 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 0.3889 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 0.6778 2.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.3574 1.6704 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1165 -0.7220 0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6220 -2.0347 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 0.4832 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9801 -0.6590 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 1.7167 1.3781 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5679 2.6109 0.8707 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5932 1.7584 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7096 1.6805 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 1.0184 -1.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0159 -0.1746 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 1.9868 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 0.6399 -0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4680 -0.5996 -1.6565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0758 -1.1734 -1.5588 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1263 -2.5524 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 3.1920 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1753 2.0177 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3808 1.8449 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 1.7086 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 1.6071 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2518 -0.6734 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0650 -0.3606 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 -1.6922 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 -0.1450 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -0.0303 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 0.5398 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.7645 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -2.4021 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -2.1263 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 0.8237 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -0.4460 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 0.0177 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 0.1477 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 -1.6867 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -2.8923 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 1.0858 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 0.5128 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 1.5461 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 1.3775 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 0.1349 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -2.3870 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -2.8575 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -1.8598 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -0.8923 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 -0.3527 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 -1.5758 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 2.3372 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 1.4437 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 3.2189 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 3.2838 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 -0.5690 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0691 0.2142 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9991 -0.9114 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 2.6731 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 1.4736 -3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 2.6074 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 1.4470 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -0.3728 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -1.4105 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -1.1182 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -2.6655 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 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 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 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 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 19 25 1 0 0 0 0 25 26 1 1 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 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 23 12 1 0 0 0 0 34 25 1 0 0 0 0 23 16 1 0 0 0 0 36 18 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 1 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 6 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 6 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 6 0 0 0 37 83 1 0 0 0 0 M END > <DATABASE_ID> NP0008944 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C2=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H46O6/c1-8-9-14-37-25(36)11-10-18(2)19-15-24(35)31(7)27-20(32)16-22-28(3,4)23(34)12-13-29(22,5)26(27)21(33)17-30(19,31)6/h18-20,22,32H,8-17H2,1-7H3/t18-,19-,20+,22+,29+,30-,31+/m1/s1 > <INCHI_KEY> VTRNTNWDQWDREE-UGUHEFQYSA-N > <FORMULA> C31H46O6 > <MOLECULAR_WEIGHT> 514.703 > <EXACT_MASS> 514.329439201 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 59.44714190035951 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> butyl (4R)-4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate > <ALOGPS_LOGP> 4.52 > <JCHEM_LOGP> 5.0837967976666665 > <ALOGPS_LOGS> -5.39 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.89614746829929 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.514050932605702 > <JCHEM_PKA_STRONGEST_BASIC> -3.011344336282586 > <JCHEM_POLAR_SURFACE_AREA> 97.74000000000001 > <JCHEM_REFRACTIVITY> 142.33180000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.11e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> butyl (4R)-4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008944 (Butyl lucidenate A)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 9.1954 2.1000 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1571 1.3636 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1602 -0.1332 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9706 -0.5879 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 -0.2473 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -0.6052 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 -1.2176 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -0.3019 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 -1.5227 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.2381 1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4880 -0.1274 2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -0.7997 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1317 -1.8860 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 -1.6714 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -2.3542 -2.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -0.5266 -0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2940 0.7273 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -0.5264 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 0.0882 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 0.3889 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 0.6778 2.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.3574 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -0.7220 0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6220 -2.0347 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 0.4832 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9801 -0.6590 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 1.7167 1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 2.6109 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5932 1.7584 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7096 1.6805 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 1.0184 -1.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0159 -0.1746 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 1.9868 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 0.6399 -0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4680 -0.5996 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 -1.1734 -1.5588 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1263 -2.5524 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 3.1920 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1753 2.0177 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3808 1.8449 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 1.7086 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 1.6071 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2518 -0.6734 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0650 -0.3606 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 -1.6922 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 -0.1450 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -0.0303 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 0.5398 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.7645 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -2.4021 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -2.1263 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 0.8237 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -0.4460 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 0.0177 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 0.1477 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 -1.6867 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -2.8923 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 1.0858 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 0.5128 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 1.5461 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 1.3775 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 0.1349 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -2.3870 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -2.8575 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -1.8598 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -0.8923 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 -0.3527 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 -1.5758 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 2.3372 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 1.4437 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 3.2189 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 3.2838 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 -0.5690 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0691 0.2142 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9991 -0.9114 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 2.6731 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 1.4736 -3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 2.6074 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 1.4470 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -0.3728 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -1.4105 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -1.1182 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -2.6655 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 1 19 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 6 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 23 12 1 0 34 25 1 0 23 16 1 0 36 18 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 10 51 1 1 11 52 1 0 11 53 1 0 11 54 1 0 12 55 1 6 13 56 1 0 13 57 1 0 17 58 1 0 17 59 1 0 17 60 1 0 22 61 1 0 22 62 1 0 24 63 1 0 24 64 1 0 24 65 1 0 26 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 33 76 1 0 33 77 1 0 33 78 1 0 34 79 1 6 35 80 1 0 35 81 1 0 36 82 1 6 37 83 1 0 M END PDB for NP0008944 (Butyl lucidenate A)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 9.195 2.100 -0.913 0.00 0.00 C+0 HETATM 2 C UNK 0 9.157 1.364 0.389 0.00 0.00 C+0 HETATM 3 C UNK 0 9.160 -0.133 0.185 0.00 0.00 C+0 HETATM 4 C UNK 0 7.971 -0.588 -0.617 0.00 0.00 C+0 HETATM 5 O UNK 0 6.750 -0.247 0.038 0.00 0.00 O+0 HETATM 6 C UNK 0 5.559 -0.605 -0.584 0.00 0.00 C+0 HETATM 7 O UNK 0 5.620 -1.218 -1.705 0.00 0.00 O+0 HETATM 8 C UNK 0 4.229 -0.302 0.008 0.00 0.00 C+0 HETATM 9 C UNK 0 3.658 -1.523 0.696 0.00 0.00 C+0 HETATM 10 C UNK 0 2.300 -1.238 1.305 0.00 0.00 C+0 HETATM 11 C UNK 0 2.488 -0.127 2.320 0.00 0.00 C+0 HETATM 12 C UNK 0 1.298 -0.800 0.286 0.00 0.00 C+0 HETATM 13 C UNK 0 1.132 -1.886 -0.803 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.236 -1.671 -1.356 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.720 -2.354 -2.248 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.807 -0.527 -0.621 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.294 0.727 -1.295 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.258 -0.526 -0.525 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.809 0.088 0.539 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.007 0.389 1.715 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.599 0.678 2.780 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.494 0.357 1.670 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.117 -0.722 0.741 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.622 -2.035 1.300 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.247 0.483 0.558 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.980 -0.659 1.256 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.486 1.717 1.378 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.568 2.611 0.871 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.593 1.758 0.211 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.710 1.681 0.642 0.00 0.00 O+0 HETATM 31 C UNK 0 -6.144 1.018 -1.004 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.016 -0.175 -1.284 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.263 1.987 -2.167 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.686 0.640 -0.862 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.468 -0.600 -1.657 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.076 -1.173 -1.559 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.126 -2.552 -1.245 0.00 0.00 O+0 HETATM 38 H UNK 0 9.050 3.192 -0.670 0.00 0.00 H+0 HETATM 39 H UNK 0 10.175 2.018 -1.438 0.00 0.00 H+0 HETATM 40 H UNK 0 8.381 1.845 -1.606 0.00 0.00 H+0 HETATM 41 H UNK 0 8.257 1.709 0.943 0.00 0.00 H+0 HETATM 42 H UNK 0 10.104 1.607 0.930 0.00 0.00 H+0 HETATM 43 H UNK 0 9.252 -0.673 1.126 0.00 0.00 H+0 HETATM 44 H UNK 0 10.065 -0.361 -0.436 0.00 0.00 H+0 HETATM 45 H UNK 0 7.980 -1.692 -0.681 0.00 0.00 H+0 HETATM 46 H UNK 0 7.932 -0.145 -1.613 0.00 0.00 H+0 HETATM 47 H UNK 0 3.551 -0.030 -0.839 0.00 0.00 H+0 HETATM 48 H UNK 0 4.321 0.540 0.721 0.00 0.00 H+0 HETATM 49 H UNK 0 4.338 -1.765 1.538 0.00 0.00 H+0 HETATM 50 H UNK 0 3.627 -2.402 0.037 0.00 0.00 H+0 HETATM 51 H UNK 0 1.958 -2.126 1.817 0.00 0.00 H+0 HETATM 52 H UNK 0 2.018 0.824 2.035 0.00 0.00 H+0 HETATM 53 H UNK 0 2.049 -0.446 3.288 0.00 0.00 H+0 HETATM 54 H UNK 0 3.583 0.018 2.545 0.00 0.00 H+0 HETATM 55 H UNK 0 1.568 0.148 -0.214 0.00 0.00 H+0 HETATM 56 H UNK 0 1.841 -1.687 -1.625 0.00 0.00 H+0 HETATM 57 H UNK 0 1.172 -2.892 -0.392 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.144 1.086 -1.946 0.00 0.00 H+0 HETATM 59 H UNK 0 0.531 0.513 -2.005 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.071 1.546 -0.615 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.203 1.377 1.410 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.145 0.135 2.701 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.032 -2.387 2.170 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.625 -2.857 0.558 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.659 -1.860 1.707 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.367 -0.892 2.176 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.972 -0.353 1.611 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.003 -1.576 0.671 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.554 2.337 1.445 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.774 1.444 2.436 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.992 3.219 1.691 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.134 3.284 0.103 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.798 -0.569 -2.285 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.069 0.214 -1.333 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.999 -0.911 -0.481 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.377 2.673 -2.074 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.143 1.474 -3.147 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.168 2.607 -2.104 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.064 1.447 -1.311 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.753 -0.373 -2.714 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.190 -1.411 -1.351 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.642 -1.118 -2.578 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.068 -2.666 -0.245 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 41 42 CONECT 3 2 4 43 44 CONECT 4 3 5 45 46 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 47 48 CONECT 9 8 10 49 50 CONECT 10 9 11 12 51 CONECT 11 10 52 53 54 CONECT 12 10 13 23 55 CONECT 13 12 14 56 57 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 23 CONECT 17 16 58 59 60 CONECT 18 16 19 36 CONECT 19 18 20 25 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 61 62 CONECT 23 22 24 12 16 CONECT 24 23 63 64 65 CONECT 25 19 26 27 34 CONECT 26 25 66 67 68 CONECT 27 25 28 69 70 CONECT 28 27 29 71 72 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 34 CONECT 32 31 73 74 75 CONECT 33 31 76 77 78 CONECT 34 31 35 25 79 CONECT 35 34 36 80 81 CONECT 36 35 37 18 82 CONECT 37 36 83 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 2 CONECT 42 2 CONECT 43 3 CONECT 44 3 CONECT 45 4 CONECT 46 4 CONECT 47 8 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 10 CONECT 52 11 CONECT 53 11 CONECT 54 11 CONECT 55 12 CONECT 56 13 CONECT 57 13 CONECT 58 17 CONECT 59 17 CONECT 60 17 CONECT 61 22 CONECT 62 22 CONECT 63 24 CONECT 64 24 CONECT 65 24 CONECT 66 26 CONECT 67 26 CONECT 68 26 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 28 CONECT 73 32 CONECT 74 32 CONECT 75 32 CONECT 76 33 CONECT 77 33 CONECT 78 33 CONECT 79 34 CONECT 80 35 CONECT 81 35 CONECT 82 36 CONECT 83 37 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0008944 (Butyl lucidenate A)[H]O[C@]1([H])C2=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H] INCHI for NP0008944 (Butyl lucidenate A)InChI=1S/C31H46O6/c1-8-9-14-37-25(36)11-10-18(2)19-15-24(35)31(7)27-20(32)16-22-28(3,4)23(34)12-13-29(22,5)26(27)21(33)17-30(19,31)6/h18-20,22,32H,8-17H2,1-7H3/t18-,19-,20+,22+,29+,30-,31+/m1/s1 3D Structure for NP0008944 (Butyl lucidenate A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H46O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 514.7030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 514.32944 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | butyl (4R)-4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | butyl (4R)-4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H46O6/c1-8-9-14-37-25(36)11-10-18(2)19-15-24(35)31(7)27-20(32)16-22-28(3,4)23(34)12-13-29(22,5)26(27)21(33)17-30(19,31)6/h18-20,22,32H,8-17H2,1-7H3/t18-,19-,20+,22+,29+,30-,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VTRNTNWDQWDREE-UGUHEFQYSA-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 triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic homopolycyclic 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 | NPA001722 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 24661253 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46184564 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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