Showing NP-Card for lupulone A (NP0027946)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 19:57:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:54:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027946 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lupulone A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | lupulone A is found in Humulus lupulus. It was first documented in 2005 (Zhao, F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027946 (lupulone A)Mrv1652306192121573D 66 67 0 0 0 0 999 V2000 -0.1646 -2.8796 4.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -2.8465 3.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -2.8857 3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -2.7774 2.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -2.7275 1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4131 -1.4242 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -1.2932 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -2.3559 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -2.7321 -2.0783 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5654 -3.7215 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -3.4301 -3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 -1.5460 -2.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -0.3005 -2.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 0.0050 -0.9533 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0388 0.7223 -1.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7573 1.1245 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 2.3676 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 2.5682 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 3.6456 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 0.9752 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 1.8832 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 0.8425 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 1.9334 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 1.6576 3.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 3.3595 1.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9696 4.4186 2.7773 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2947 5.7947 2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 4.4688 3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -0.3034 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 -0.5402 3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -2.8871 4.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -2.0036 5.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -3.7785 5.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -2.0300 4.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -2.8522 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -3.8057 4.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -2.7619 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -3.5770 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -2.9116 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -4.5734 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -4.1041 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -3.2547 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -2.7512 -3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -3.7922 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -4.2832 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -1.7258 -3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 0.5228 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 1.5916 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 0.0603 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 0.2799 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 1.6201 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 3.1438 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 3.1134 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 4.1438 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 3.4980 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 4.3262 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 3.4530 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 3.5347 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 4.1755 3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 6.5572 2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 6.0946 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 5.7906 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 5.2177 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 4.7325 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 3.5053 3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 0.1932 3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 22 29 2 0 0 0 0 14 15 1 6 0 0 0 29 6 1 0 0 0 0 15 16 1 0 0 0 0 6 7 2 0 0 0 0 16 17 2 3 0 0 0 14 13 1 0 0 0 0 17 18 1 0 0 0 0 7 8 1 0 0 0 0 17 19 1 0 0 0 0 8 9 1 0 0 0 0 22 23 1 0 0 0 0 9 12 1 0 0 0 0 23 24 2 0 0 0 0 12 13 2 0 0 0 0 23 25 1 0 0 0 0 14 7 1 0 0 0 0 25 26 1 0 0 0 0 9 10 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 9 11 1 0 0 0 0 6 5 1 0 0 0 0 20 22 1 0 0 0 0 5 4 1 0 0 0 0 20 21 2 0 0 0 0 4 2 2 3 0 0 0 20 14 1 0 0 0 0 2 1 1 0 0 0 0 29 30 1 0 0 0 0 2 3 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 30 66 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 1 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 4 37 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 M END 3D MOL for NP0027946 (lupulone A)RDKit 3D 66 67 0 0 0 0 0 0 0 0999 V2000 -0.1646 -2.8796 4.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -2.8465 3.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -2.8857 3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -2.7774 2.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -2.7275 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -1.4242 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -1.2932 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -2.3559 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -2.7321 -2.0783 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5654 -3.7215 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -3.4301 -3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 -1.5460 -2.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -0.3005 -2.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 0.0050 -0.9533 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0388 0.7223 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 1.1245 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 2.3676 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 2.5682 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 3.6456 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 0.9752 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 1.8832 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 0.8425 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 1.9334 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 1.6576 3.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 3.3595 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 4.4186 2.7773 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2947 5.7947 2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 4.4688 3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -0.3034 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 -0.5402 3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -2.8871 4.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -2.0036 5.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -3.7785 5.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -2.0300 4.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -2.8522 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -3.8057 4.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -2.7619 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -3.5770 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -2.9116 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -4.5734 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -4.1041 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -3.2547 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -2.7512 -3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -3.7922 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -4.2832 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -1.7258 -3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 0.5228 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 1.5916 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 0.0603 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 0.2799 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 1.6201 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 3.1438 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 3.1134 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 4.1438 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 3.4980 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 4.3262 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 3.4530 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 3.5347 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 4.1755 3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 6.5572 2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 6.0946 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 5.7906 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 5.2177 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 4.7325 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 3.5053 3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 0.1932 3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 22 29 2 0 14 15 1 6 29 6 1 0 15 16 1 0 6 7 2 0 16 17 2 3 14 13 1 0 17 18 1 0 7 8 1 0 17 19 1 0 8 9 1 0 22 23 1 0 9 12 1 0 23 24 2 0 12 13 2 0 23 25 1 0 14 7 1 0 25 26 1 0 9 10 1 1 26 27 1 0 26 28 1 0 9 11 1 0 6 5 1 0 20 22 1 0 5 4 1 0 20 21 2 0 4 2 2 3 20 14 1 0 2 1 1 0 29 30 1 0 2 3 1 0 12 46 1 0 13 47 1 0 10 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 11 45 1 0 30 66 1 0 15 48 1 0 15 49 1 0 16 50 1 0 18 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 19 56 1 0 25 57 1 0 25 58 1 0 26 59 1 1 27 60 1 0 27 61 1 0 27 62 1 0 28 63 1 0 28 64 1 0 28 65 1 0 5 38 1 0 5 39 1 0 4 37 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 M END 3D SDF for NP0027946 (lupulone A)Mrv1652306192121573D 66 67 0 0 0 0 999 V2000 -0.1646 -2.8796 4.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -2.8465 3.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -2.8857 3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -2.7774 2.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -2.7275 1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4131 -1.4242 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -1.2932 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -2.3559 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -2.7321 -2.0783 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5654 -3.7215 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -3.4301 -3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 -1.5460 -2.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -0.3005 -2.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 0.0050 -0.9533 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0388 0.7223 -1.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7573 1.1245 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 2.3676 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 2.5682 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 3.6456 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 0.9752 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 1.8832 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 0.8425 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 1.9334 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 1.6576 3.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 3.3595 1.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9696 4.4186 2.7773 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2947 5.7947 2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 4.4688 3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -0.3034 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 -0.5402 3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -2.8871 4.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -2.0036 5.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -3.7785 5.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -2.0300 4.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -2.8522 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -3.8057 4.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -2.7619 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -3.5770 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -2.9116 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -4.5734 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -4.1041 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -3.2547 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -2.7512 -3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -3.7922 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -4.2832 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -1.7258 -3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 0.5228 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 1.5916 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 0.0603 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 0.2799 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 1.6201 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 3.1438 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 3.1134 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 4.1438 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 3.4980 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 4.3262 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 3.4530 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 3.5347 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 4.1755 3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 6.5572 2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 6.0946 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 5.7906 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 5.2177 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 4.7325 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 3.5053 3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 0.1932 3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 22 29 2 0 0 0 0 14 15 1 6 0 0 0 29 6 1 0 0 0 0 15 16 1 0 0 0 0 6 7 2 0 0 0 0 16 17 2 3 0 0 0 14 13 1 0 0 0 0 17 18 1 0 0 0 0 7 8 1 0 0 0 0 17 19 1 0 0 0 0 8 9 1 0 0 0 0 22 23 1 0 0 0 0 9 12 1 0 0 0 0 23 24 2 0 0 0 0 12 13 2 0 0 0 0 23 25 1 0 0 0 0 14 7 1 0 0 0 0 25 26 1 0 0 0 0 9 10 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 9 11 1 0 0 0 0 6 5 1 0 0 0 0 20 22 1 0 0 0 0 5 4 1 0 0 0 0 20 21 2 0 0 0 0 4 2 2 3 0 0 0 20 14 1 0 0 0 0 2 1 1 0 0 0 0 29 30 1 0 0 0 0 2 3 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 30 66 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 1 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 4 37 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 M END > <DATABASE_ID> NP0027946 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]2(C([H])=C([H])C(OC2=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3/t26-/m0/s1 > <INCHI_KEY> WOAGFYGUGHOSMR-SANMLTNESA-N > <FORMULA> C26H36O4 > <MOLECULAR_WEIGHT> 412.57 > <EXACT_MASS> 412.261359639 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 47.62150249613783 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4aR)-7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4a,5-dihydro-2H-chromen-5-one > <ALOGPS_LOGP> 5.18 > <JCHEM_LOGP> 5.479048258666667 > <ALOGPS_LOGS> -4.95 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.473164489992996 > <JCHEM_PKA_STRONGEST_BASIC> -4.875684404708574 > <JCHEM_POLAR_SURFACE_AREA> 63.60000000000001 > <JCHEM_REFRACTIVITY> 127.04469999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.63e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4aR)-7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)chromen-5-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0027946 (lupulone A)RDKit 3D 66 67 0 0 0 0 0 0 0 0999 V2000 -0.1646 -2.8796 4.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -2.8465 3.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -2.8857 3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -2.7774 2.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -2.7275 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -1.4242 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -1.2932 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -2.3559 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -2.7321 -2.0783 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5654 -3.7215 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -3.4301 -3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 -1.5460 -2.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -0.3005 -2.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 0.0050 -0.9533 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0388 0.7223 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 1.1245 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 2.3676 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 2.5682 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 3.6456 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 0.9752 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 1.8832 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 0.8425 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 1.9334 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 1.6576 3.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 3.3595 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 4.4186 2.7773 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2947 5.7947 2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 4.4688 3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -0.3034 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 -0.5402 3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -2.8871 4.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -2.0036 5.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -3.7785 5.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -2.0300 4.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -2.8522 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -3.8057 4.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -2.7619 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -3.5770 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -2.9116 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -4.5734 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -4.1041 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -3.2547 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -2.7512 -3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -3.7922 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -4.2832 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -1.7258 -3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 0.5228 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 1.5916 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 0.0603 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 0.2799 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 1.6201 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 3.1438 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 3.1134 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 4.1438 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 3.4980 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 4.3262 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 3.4530 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 3.5347 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 4.1755 3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 6.5572 2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 6.0946 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 5.7906 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 5.2177 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 4.7325 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 3.5053 3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 0.1932 3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 22 29 2 0 14 15 1 6 29 6 1 0 15 16 1 0 6 7 2 0 16 17 2 3 14 13 1 0 17 18 1 0 7 8 1 0 17 19 1 0 8 9 1 0 22 23 1 0 9 12 1 0 23 24 2 0 12 13 2 0 23 25 1 0 14 7 1 0 25 26 1 0 9 10 1 1 26 27 1 0 26 28 1 0 9 11 1 0 6 5 1 0 20 22 1 0 5 4 1 0 20 21 2 0 4 2 2 3 20 14 1 0 2 1 1 0 29 30 1 0 2 3 1 0 12 46 1 0 13 47 1 0 10 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 11 45 1 0 30 66 1 0 15 48 1 0 15 49 1 0 16 50 1 0 18 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 19 56 1 0 25 57 1 0 25 58 1 0 26 59 1 1 27 60 1 0 27 61 1 0 27 62 1 0 28 63 1 0 28 64 1 0 28 65 1 0 5 38 1 0 5 39 1 0 4 37 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 M END PDB for NP0027946 (lupulone A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.165 -2.880 4.865 0.00 0.00 C+0 HETATM 2 C UNK 0 0.721 -2.846 3.651 0.00 0.00 C+0 HETATM 3 C UNK 0 2.195 -2.886 3.961 0.00 0.00 C+0 HETATM 4 C UNK 0 0.292 -2.777 2.375 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.125 -2.728 1.859 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.413 -1.424 1.131 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.186 -1.293 -0.192 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.687 -2.356 -0.931 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.485 -2.732 -2.078 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.565 -3.721 -1.626 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.519 -3.430 -3.042 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.115 -1.546 -2.779 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.063 -0.301 -2.283 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.388 0.005 -0.953 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.039 0.722 -1.245 0.00 0.00 C+0 HETATM 16 C UNK 0 0.757 1.125 -0.023 0.00 0.00 C+0 HETATM 17 C UNK 0 1.045 2.368 0.410 0.00 0.00 C+0 HETATM 18 C UNK 0 1.887 2.568 1.644 0.00 0.00 C+0 HETATM 19 C UNK 0 0.604 3.646 -0.249 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.298 0.975 -0.167 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.918 1.883 -0.729 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.388 0.843 1.317 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.929 1.933 2.189 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.309 1.658 3.332 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.974 3.360 1.661 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.970 4.419 2.777 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.295 5.795 2.193 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.620 4.469 3.498 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.962 -0.303 1.889 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.031 -0.540 3.251 0.00 0.00 O+0 HETATM 31 H UNK 0 -1.230 -2.887 4.632 0.00 0.00 H+0 HETATM 32 H UNK 0 0.028 -2.004 5.494 0.00 0.00 H+0 HETATM 33 H UNK 0 0.043 -3.779 5.456 0.00 0.00 H+0 HETATM 34 H UNK 0 2.473 -2.030 4.585 0.00 0.00 H+0 HETATM 35 H UNK 0 2.812 -2.852 3.058 0.00 0.00 H+0 HETATM 36 H UNK 0 2.444 -3.806 4.500 0.00 0.00 H+0 HETATM 37 H UNK 0 1.040 -2.762 1.582 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.249 -3.577 1.175 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.872 -2.912 2.636 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.118 -4.573 -1.101 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.146 -4.104 -2.473 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.263 -3.255 -0.921 0.00 0.00 H+0 HETATM 43 H UNK 0 0.285 -2.751 -3.350 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.028 -3.792 -3.943 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.032 -4.283 -2.556 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.618 -1.726 -3.726 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.504 0.523 -2.842 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.219 1.592 -1.887 0.00 0.00 H+0 HETATM 49 H UNK 0 0.607 0.060 -1.840 0.00 0.00 H+0 HETATM 50 H UNK 0 1.160 0.280 0.541 0.00 0.00 H+0 HETATM 51 H UNK 0 2.210 1.620 2.087 0.00 0.00 H+0 HETATM 52 H UNK 0 2.786 3.144 1.400 0.00 0.00 H+0 HETATM 53 H UNK 0 1.320 3.113 2.405 0.00 0.00 H+0 HETATM 54 H UNK 0 1.462 4.144 -0.713 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.159 3.498 -1.016 0.00 0.00 H+0 HETATM 56 H UNK 0 0.175 4.326 0.494 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.895 3.453 1.074 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.118 3.535 1.003 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.744 4.176 3.516 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.311 6.557 2.979 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.553 6.095 1.445 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.279 5.791 1.712 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.637 5.218 4.297 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.811 4.732 2.808 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.373 3.505 3.954 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.527 0.193 3.679 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 4 1 3 CONECT 3 2 34 35 36 CONECT 4 5 2 37 CONECT 5 6 4 38 39 CONECT 6 29 7 5 CONECT 7 6 8 14 CONECT 8 7 9 CONECT 9 8 12 10 11 CONECT 10 9 40 41 42 CONECT 11 9 43 44 45 CONECT 12 9 13 46 CONECT 13 14 12 47 CONECT 14 15 13 7 20 CONECT 15 14 16 48 49 CONECT 16 15 17 50 CONECT 17 16 18 19 CONECT 18 17 51 52 53 CONECT 19 17 54 55 56 CONECT 20 22 21 14 CONECT 21 20 CONECT 22 29 23 20 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 57 58 CONECT 26 25 27 28 59 CONECT 27 26 60 61 62 CONECT 28 26 63 64 65 CONECT 29 22 6 30 CONECT 30 29 66 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 3 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 10 CONECT 41 10 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 11 CONECT 46 12 CONECT 47 13 CONECT 48 15 CONECT 49 15 CONECT 50 16 CONECT 51 18 CONECT 52 18 CONECT 53 18 CONECT 54 19 CONECT 55 19 CONECT 56 19 CONECT 57 25 CONECT 58 25 CONECT 59 26 CONECT 60 27 CONECT 61 27 CONECT 62 27 CONECT 63 28 CONECT 64 28 CONECT 65 28 CONECT 66 30 MASTER 0 0 0 0 0 0 0 0 66 0 134 0 END SMILES for NP0027946 (lupulone A)[H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]2(C([H])=C([H])C(OC2=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0027946 (lupulone A)InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3/t26-/m0/s1 3D Structure for NP0027946 (lupulone A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H36O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 412.5700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 412.26136 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4aR)-7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4a,5-dihydro-2H-chromen-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4aR)-7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)chromen-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]2(C([H])=C([H])C(OC2=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3/t26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WOAGFYGUGHOSMR-SANMLTNESA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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