Showing NP-Card for 3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide (NP0040770)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:50:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:14:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0040770 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3Beta,13beta-Dihydroxy-16-oxo-11alpha,12alpha-epoxyoleana-28-oic acid gamma-lactone is also known as 3β,13β-dihydroxy-16-oxo-11α,12α-epoxyoleana-28-Oate γ-lactone. 3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide is found in Nannoglottis carpesioides. It was first documented in 2007 (PMID: 17416201). Based on a literature review a small amount of articles have been published on 3beta,13beta-Dihydroxy-16-oxo-11alpha,12alpha-epoxyoleana-28-oic acid gamma-lactone (PMID: 31322441) (PMID: 30518256) (PMID: 29567513). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)Mrv1652306212100503D 79 85 0 0 0 0 999 V2000 -1.8569 5.8345 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 4.9326 0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5651 5.5041 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 4.9584 1.6040 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2282 3.8961 1.4269 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6552 2.4973 1.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0872 1.8517 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 2.4504 3.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 0.3924 2.3737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7851 0.1798 1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3679 0.7459 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.9932 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8742 0.6350 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 1.5143 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 1.4402 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.6410 -1.4647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4919 0.6963 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -0.6181 -1.6786 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6482 -1.4981 -0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1805 -2.9523 -0.9350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3148 -3.7431 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -2.8225 -1.9397 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7546 -4.1284 -2.1962 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2533 -4.7690 -0.9050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 -5.9787 -1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -5.0025 0.1576 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8461 -5.4204 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -6.1841 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -3.6456 0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7014 -3.6776 1.4849 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1764 -2.2684 1.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6743 -1.3983 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0619 -1.9815 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 2.5009 0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4862 3.4844 0.3287 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4244 5.4828 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 5.8491 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 6.8668 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 5.4531 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 6.5563 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 4.9726 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 4.8160 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 5.9499 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 4.1741 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 3.9128 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 -0.2189 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 0.1297 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 1.5350 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 0.0003 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.1594 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 0.9839 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.1046 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -1.0414 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -3.0899 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -4.4470 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -4.3317 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -2.4331 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -2.0892 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -4.8349 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -3.9278 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -4.0998 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -6.5339 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -5.7283 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -4.5988 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -6.2713 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -7.1358 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -6.2744 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -6.1088 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -2.9608 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -4.1260 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -4.3058 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 -2.3629 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -1.7910 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 -3.0719 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -1.6984 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.6726 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 2.8595 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 3.4462 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 3.2321 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 1 0 0 0 34 6 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 19 32 1 0 0 0 0 26 29 1 0 0 0 0 20 22 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 2 35 1 0 0 0 0 24 25 1 0 0 0 0 20 29 1 0 0 0 0 20 21 1 6 0 0 0 32 33 1 6 0 0 0 19 18 1 0 0 0 0 26 27 1 1 0 0 0 32 10 1 0 0 0 0 26 28 1 0 0 0 0 35 34 1 0 0 0 0 12 16 1 0 0 0 0 10 11 1 1 0 0 0 16 18 1 0 0 0 0 12 10 1 0 0 0 0 6 14 1 0 0 0 0 14 13 1 0 0 0 0 23 24 1 0 0 0 0 7 8 2 0 0 0 0 23 22 1 0 0 0 0 2 1 1 1 0 0 0 24 26 1 0 0 0 0 2 3 1 0 0 0 0 20 19 1 0 0 0 0 34 77 1 6 0 0 0 12 13 1 6 0 0 0 12 34 1 0 0 0 0 19 53 1 1 0 0 0 10 9 1 0 0 0 0 18 17 1 0 0 0 0 16 17 1 0 0 0 0 9 7 1 0 0 0 0 14 15 2 0 0 0 0 25 62 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 1 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 29 69 1 1 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 16 51 1 6 0 0 0 18 52 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 M END 3D MOL for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)RDKit 3D 79 85 0 0 0 0 0 0 0 0999 V2000 -1.8569 5.8345 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 4.9326 0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5651 5.5041 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 4.9584 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2282 3.8961 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 2.4973 1.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0872 1.8517 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 2.4504 3.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 0.3924 2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 0.1798 1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3679 0.7459 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.9932 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8742 0.6350 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 1.5143 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 1.4402 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.6410 -1.4647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4919 0.6963 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -0.6181 -1.6786 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6482 -1.4981 -0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1805 -2.9523 -0.9350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3148 -3.7431 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -2.8225 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -4.1284 -2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -4.7690 -0.9050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 -5.9787 -1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -5.0025 0.1576 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8461 -5.4204 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -6.1841 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -3.6456 0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7014 -3.6776 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -2.2684 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -1.3983 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0619 -1.9815 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 2.5009 0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4862 3.4844 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 5.4828 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 5.8491 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 6.8668 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 5.4531 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 6.5563 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 4.9726 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 4.8160 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 5.9499 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 4.1741 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 3.9128 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 -0.2189 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 0.1297 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 1.5350 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 0.0003 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.1594 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 0.9839 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.1046 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -1.0414 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -3.0899 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -4.4470 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -4.3317 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -2.4331 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -2.0892 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -4.8349 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -3.9278 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -4.0998 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -6.5339 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -5.7283 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -4.5988 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -6.2713 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -7.1358 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -6.2744 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -6.1088 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -2.9608 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -4.1260 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -4.3058 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 -2.3629 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -1.7910 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 -3.0719 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -1.6984 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.6726 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 2.8595 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 3.4462 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 3.2321 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 1 34 6 1 0 29 30 1 0 30 31 1 0 31 32 1 0 19 32 1 0 26 29 1 0 20 22 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 35 1 0 24 25 1 0 20 29 1 0 20 21 1 6 32 33 1 6 19 18 1 0 26 27 1 1 32 10 1 0 26 28 1 0 35 34 1 0 12 16 1 0 10 11 1 1 16 18 1 0 12 10 1 0 6 14 1 0 14 13 1 0 23 24 1 0 7 8 2 0 23 22 1 0 2 1 1 1 24 26 1 0 2 3 1 0 20 19 1 0 34 77 1 6 12 13 1 6 12 34 1 0 19 53 1 1 10 9 1 0 18 17 1 0 16 17 1 0 9 7 1 0 14 15 2 0 25 62 1 0 23 59 1 0 23 60 1 0 24 61 1 1 22 57 1 0 22 58 1 0 29 69 1 1 30 70 1 0 30 71 1 0 31 72 1 0 31 73 1 0 16 51 1 6 18 52 1 6 9 46 1 0 9 47 1 0 5 44 1 0 5 45 1 0 4 42 1 0 4 43 1 0 35 78 1 0 35 79 1 0 21 54 1 0 21 55 1 0 21 56 1 0 33 74 1 0 33 75 1 0 33 76 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 11 48 1 0 11 49 1 0 11 50 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 3 41 1 0 M END 3D SDF for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)Mrv1652306212100503D 79 85 0 0 0 0 999 V2000 -1.8569 5.8345 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 4.9326 0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5651 5.5041 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 4.9584 1.6040 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2282 3.8961 1.4269 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6552 2.4973 1.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0872 1.8517 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 2.4504 3.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 0.3924 2.3737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7851 0.1798 1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3679 0.7459 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.9932 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8742 0.6350 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 1.5143 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 1.4402 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.6410 -1.4647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4919 0.6963 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -0.6181 -1.6786 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6482 -1.4981 -0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1805 -2.9523 -0.9350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3148 -3.7431 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -2.8225 -1.9397 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7546 -4.1284 -2.1962 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2533 -4.7690 -0.9050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 -5.9787 -1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -5.0025 0.1576 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8461 -5.4204 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -6.1841 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -3.6456 0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7014 -3.6776 1.4849 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1764 -2.2684 1.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6743 -1.3983 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0619 -1.9815 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 2.5009 0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4862 3.4844 0.3287 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4244 5.4828 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 5.8491 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 6.8668 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 5.4531 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 6.5563 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 4.9726 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 4.8160 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 5.9499 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 4.1741 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 3.9128 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 -0.2189 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 0.1297 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 1.5350 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 0.0003 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.1594 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 0.9839 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.1046 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -1.0414 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -3.0899 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -4.4470 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -4.3317 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -2.4331 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -2.0892 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -4.8349 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -3.9278 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -4.0998 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -6.5339 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -5.7283 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -4.5988 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -6.2713 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -7.1358 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -6.2744 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -6.1088 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -2.9608 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -4.1260 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -4.3058 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 -2.3629 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -1.7910 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 -3.0719 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -1.6984 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.6726 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 2.8595 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 3.4462 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 3.2321 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 1 0 0 0 34 6 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 19 32 1 0 0 0 0 26 29 1 0 0 0 0 20 22 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 2 35 1 0 0 0 0 24 25 1 0 0 0 0 20 29 1 0 0 0 0 20 21 1 6 0 0 0 32 33 1 6 0 0 0 19 18 1 0 0 0 0 26 27 1 1 0 0 0 32 10 1 0 0 0 0 26 28 1 0 0 0 0 35 34 1 0 0 0 0 12 16 1 0 0 0 0 10 11 1 1 0 0 0 16 18 1 0 0 0 0 12 10 1 0 0 0 0 6 14 1 0 0 0 0 14 13 1 0 0 0 0 23 24 1 0 0 0 0 7 8 2 0 0 0 0 23 22 1 0 0 0 0 2 1 1 1 0 0 0 24 26 1 0 0 0 0 2 3 1 0 0 0 0 20 19 1 0 0 0 0 34 77 1 6 0 0 0 12 13 1 6 0 0 0 12 34 1 0 0 0 0 19 53 1 1 0 0 0 10 9 1 0 0 0 0 18 17 1 0 0 0 0 16 17 1 0 0 0 0 9 7 1 0 0 0 0 14 15 2 0 0 0 0 25 62 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 1 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 29 69 1 1 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 16 51 1 6 0 0 0 18 52 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 M END > <DATABASE_ID> NP0040770 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]2([H])O[C@]2([H])[C@@]24OC(=O)[C@]5(C(=O)C([H])([H])[C@@]32C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]45[H])C1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O5/c1-24(2)12-13-29-17(14-24)30(35-23(29)33)22-20(34-22)21-26(5)10-9-18(31)25(3,4)16(26)8-11-27(21,6)28(30,7)15-19(29)32/h16-18,20-22,31H,8-15H2,1-7H3/t16-,17+,18-,20-,21+,22-,26-,27+,28-,29+,30+/m0/s1 > <INCHI_KEY> YMWQXOAYHQWFJM-OPKFNMMSSA-N > <FORMULA> C30H44O5 > <MOLECULAR_WEIGHT> 484.677 > <EXACT_MASS> 484.318874517 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 54.60659430100293 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,4S,5R,6S,9S,11R,14R,15S,18R,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-17,25-dione > <ALOGPS_LOGP> 4.75 > <JCHEM_LOGP> 5.006104731333333 > <ALOGPS_LOGS> -5.94 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.489432515715908 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.414069244794938 > <JCHEM_PKA_STRONGEST_BASIC> -0.8349456317230827 > <JCHEM_POLAR_SURFACE_AREA> 76.13000000000001 > <JCHEM_REFRACTIVITY> 130.56250000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.62e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,4S,5R,6S,9S,11R,14R,15S,18R,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-17,25-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)RDKit 3D 79 85 0 0 0 0 0 0 0 0999 V2000 -1.8569 5.8345 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 4.9326 0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5651 5.5041 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 4.9584 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2282 3.8961 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 2.4973 1.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0872 1.8517 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 2.4504 3.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 0.3924 2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 0.1798 1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3679 0.7459 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.9932 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8742 0.6350 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 1.5143 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 1.4402 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.6410 -1.4647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4919 0.6963 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -0.6181 -1.6786 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6482 -1.4981 -0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1805 -2.9523 -0.9350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3148 -3.7431 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -2.8225 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -4.1284 -2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -4.7690 -0.9050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 -5.9787 -1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -5.0025 0.1576 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8461 -5.4204 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -6.1841 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -3.6456 0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7014 -3.6776 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -2.2684 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -1.3983 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0619 -1.9815 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 2.5009 0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4862 3.4844 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 5.4828 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 5.8491 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 6.8668 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 5.4531 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 6.5563 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 4.9726 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 4.8160 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 5.9499 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 4.1741 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 3.9128 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 -0.2189 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 0.1297 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 1.5350 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 0.0003 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.1594 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 0.9839 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.1046 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -1.0414 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -3.0899 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -4.4470 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -4.3317 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -2.4331 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -2.0892 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -4.8349 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -3.9278 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -4.0998 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -6.5339 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -5.7283 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -4.5988 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -6.2713 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -7.1358 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -6.2744 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -6.1088 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -2.9608 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -4.1260 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -4.3058 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 -2.3629 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -1.7910 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 -3.0719 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -1.6984 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.6726 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 2.8595 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 3.4462 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 3.2321 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 1 34 6 1 0 29 30 1 0 30 31 1 0 31 32 1 0 19 32 1 0 26 29 1 0 20 22 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 35 1 0 24 25 1 0 20 29 1 0 20 21 1 6 32 33 1 6 19 18 1 0 26 27 1 1 32 10 1 0 26 28 1 0 35 34 1 0 12 16 1 0 10 11 1 1 16 18 1 0 12 10 1 0 6 14 1 0 14 13 1 0 23 24 1 0 7 8 2 0 23 22 1 0 2 1 1 1 24 26 1 0 2 3 1 0 20 19 1 0 34 77 1 6 12 13 1 6 12 34 1 0 19 53 1 1 10 9 1 0 18 17 1 0 16 17 1 0 9 7 1 0 14 15 2 0 25 62 1 0 23 59 1 0 23 60 1 0 24 61 1 1 22 57 1 0 22 58 1 0 29 69 1 1 30 70 1 0 30 71 1 0 31 72 1 0 31 73 1 0 16 51 1 6 18 52 1 6 9 46 1 0 9 47 1 0 5 44 1 0 5 45 1 0 4 42 1 0 4 43 1 0 35 78 1 0 35 79 1 0 21 54 1 0 21 55 1 0 21 56 1 0 33 74 1 0 33 75 1 0 33 76 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 11 48 1 0 11 49 1 0 11 50 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 3 41 1 0 M END PDB for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -1.857 5.835 0.970 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.022 4.933 0.518 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.565 5.504 -0.808 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.130 4.958 1.604 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.228 3.896 1.427 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.655 2.497 1.218 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.087 1.852 2.491 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.993 2.450 3.560 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.641 0.392 2.374 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.785 0.180 1.088 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.368 0.746 1.444 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.448 0.993 -0.109 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.874 0.635 -0.153 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.613 1.514 0.605 0.00 0.00 C+0 HETATM 15 O UNK 0 -6.816 1.440 0.770 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.902 0.641 -1.465 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.492 0.696 -1.650 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.087 -0.618 -1.679 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.648 -1.498 -0.519 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.181 -2.952 -0.935 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.315 -3.743 -1.630 0.00 0.00 C+0 HETATM 22 C UNK 0 0.007 -2.822 -1.940 0.00 0.00 C+0 HETATM 23 C UNK 0 0.755 -4.128 -2.196 0.00 0.00 C+0 HETATM 24 C UNK 0 1.253 -4.769 -0.905 0.00 0.00 C+0 HETATM 25 O UNK 0 1.939 -5.979 -1.224 0.00 0.00 O+0 HETATM 26 C UNK 0 0.138 -5.003 0.158 0.00 0.00 C+0 HETATM 27 C UNK 0 0.846 -5.420 1.476 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.776 -6.184 -0.225 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.633 -3.646 0.372 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.701 -3.678 1.485 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.176 -2.268 1.868 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.674 -1.398 0.676 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.062 -1.982 0.274 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.625 2.501 0.093 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.486 3.484 0.329 0.00 0.00 C+0 HETATM 36 H UNK 0 -1.424 5.483 1.914 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.056 5.849 0.223 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.191 6.867 1.124 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.806 5.453 -1.596 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.850 6.556 -0.692 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.451 4.973 -1.165 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.666 4.816 2.588 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.599 5.950 1.638 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.863 4.174 0.576 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.886 3.913 2.305 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.546 -0.219 2.395 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.068 0.130 3.271 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.419 1.535 2.200 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.703 0.000 1.882 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.841 1.159 0.583 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.527 0.984 -2.281 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.159 -1.105 -2.640 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.718 -1.041 -0.155 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.000 -3.090 -2.178 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.940 -4.447 -2.377 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.914 -4.332 -0.934 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.344 -2.433 -2.903 0.00 0.00 H+0 HETATM 58 H UNK 0 0.730 -2.089 -1.559 0.00 0.00 H+0 HETATM 59 H UNK 0 0.139 -4.835 -2.763 0.00 0.00 H+0 HETATM 60 H UNK 0 1.614 -3.928 -2.850 0.00 0.00 H+0 HETATM 61 H UNK 0 2.010 -4.100 -0.474 0.00 0.00 H+0 HETATM 62 H UNK 0 1.348 -6.534 -1.760 0.00 0.00 H+0 HETATM 63 H UNK 0 0.131 -5.728 2.245 0.00 0.00 H+0 HETATM 64 H UNK 0 1.447 -4.599 1.882 0.00 0.00 H+0 HETATM 65 H UNK 0 1.519 -6.271 1.318 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.233 -7.136 -0.174 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.627 -6.274 0.458 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.164 -6.109 -1.241 0.00 0.00 H+0 HETATM 69 H UNK 0 0.143 -2.961 0.755 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.292 -4.126 2.396 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.551 -4.306 1.207 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.971 -2.363 2.619 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.344 -1.791 2.389 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.078 -3.072 0.275 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.848 -1.698 0.979 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.379 -1.673 -0.725 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.123 2.860 -0.823 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.780 3.446 -0.509 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.925 3.232 1.228 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 4 35 1 3 CONECT 3 2 39 40 41 CONECT 4 5 2 42 43 CONECT 5 6 4 44 45 CONECT 6 7 34 5 14 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 10 7 46 47 CONECT 10 32 11 12 9 CONECT 11 10 48 49 50 CONECT 12 16 10 13 34 CONECT 13 14 12 CONECT 14 6 13 15 CONECT 15 14 CONECT 16 12 18 17 51 CONECT 17 18 16 CONECT 18 19 16 17 52 CONECT 19 32 18 20 53 CONECT 20 22 29 21 19 CONECT 21 20 54 55 56 CONECT 22 20 23 57 58 CONECT 23 24 22 59 60 CONECT 24 25 23 26 61 CONECT 25 24 62 CONECT 26 29 27 28 24 CONECT 27 26 63 64 65 CONECT 28 26 66 67 68 CONECT 29 30 26 20 69 CONECT 30 29 31 70 71 CONECT 31 30 32 72 73 CONECT 32 31 19 33 10 CONECT 33 32 74 75 76 CONECT 34 6 35 77 12 CONECT 35 2 34 78 79 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 3 CONECT 41 3 CONECT 42 4 CONECT 43 4 CONECT 44 5 CONECT 45 5 CONECT 46 9 CONECT 47 9 CONECT 48 11 CONECT 49 11 CONECT 50 11 CONECT 51 16 CONECT 52 18 CONECT 53 19 CONECT 54 21 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 22 CONECT 59 23 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 27 CONECT 64 27 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 30 CONECT 71 30 CONECT 72 31 CONECT 73 31 CONECT 74 33 CONECT 75 33 CONECT 76 33 CONECT 77 34 CONECT 78 35 CONECT 79 35 MASTER 0 0 0 0 0 0 0 0 79 0 170 0 END SMILES for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]2([H])O[C@]2([H])[C@@]24OC(=O)[C@]5(C(=O)C([H])([H])[C@@]32C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]45[H])C1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)InChI=1S/C30H44O5/c1-24(2)12-13-29-17(14-24)30(35-23(29)33)22-20(34-22)21-26(5)10-9-18(31)25(3,4)16(26)8-11-27(21,6)28(30,7)15-19(29)32/h16-18,20-22,31H,8-15H2,1-7H3/t16-,17+,18-,20-,21+,22-,26-,27+,28-,29+,30+/m0/s1 3D Structure for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H44O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.6770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.31887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18R,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-17,25-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18R,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-17,25-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]2([H])O[C@]2([H])[C@@]24OC(=O)[C@]5(C(=O)C([H])([H])[C@@]32C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]45[H])C1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O5/c1-24(2)12-13-29-17(14-24)30(35-23(29)33)22-20(34-22)21-26(5)10-9-18(31)25(3,4)16(26)8-11-27(21,6)28(30,7)15-19(29)32/h16-18,20-22,31H,8-15H2,1-7H3/t16-,17+,18-,20-,21+,22-,26-,27+,28-,29+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YMWQXOAYHQWFJM-OPKFNMMSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 54589588 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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