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Showing NP-Card for trichinenlide P (NP0043759)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:04:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043759 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | trichinenlide P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | trichinenlide P is found in Trichilia sinensis. It was first documented in 2013 (Xu, J. -B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043759 (trichinenlide P)Mrv1652306212103043D 101105 0 0 0 0 999 V2000 0.6918 -3.9207 4.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -3.1481 3.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2957 -4.0120 2.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0798 -5.1748 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -4.5040 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -5.6791 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.4472 0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -3.7761 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6071 -3.4896 -0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8462 -4.0482 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -4.3034 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.9213 -0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1992 -1.4008 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2992 -2.1249 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 -1.4962 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5923 -2.3934 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 -0.3550 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -1.4206 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -2.0169 2.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 -0.6670 2.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -0.6396 3.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -1.2991 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7603 -0.8343 -2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 -2.3487 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -2.5977 -3.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -3.0306 -1.7848 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8986 -4.0179 -2.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -1.8980 -1.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8255 -1.4769 -2.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -1.6693 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -1.2483 -4.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -2.1003 -2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.6022 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 0.1255 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -0.4150 0.6946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9982 -0.1048 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -1.0203 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -0.5494 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -2.0624 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 0.1058 2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.1264 2.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 0.8547 2.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.3483 1.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2941 2.5710 2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 3.6255 3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 4.5103 3.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 4.0733 3.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 2.8976 2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 1.5434 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4143 2.5372 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 2.1048 -0.4929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0046 1.0894 -0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4582 -0.1293 -1.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0395 -4.5310 3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -4.5773 5.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -3.2236 5.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -2.6218 4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -2.3720 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -3.3902 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -4.8179 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -5.6881 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -5.9224 3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -4.8512 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -5.0889 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -4.0557 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -3.4651 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -5.3406 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -4.3595 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -3.9094 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -1.5231 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -0.3397 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5596 -1.9010 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4427 -2.5936 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 -3.3258 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -0.0637 4.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -1.6530 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -0.1467 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -0.4474 -3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -1.6640 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 -0.0319 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -3.7590 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.3120 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -1.4494 -5.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -1.8207 -5.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -0.1770 -4.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.4927 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -1.3841 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -0.1953 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 0.2492 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 0.5662 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 3.7205 3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 5.4435 4.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.4223 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 2.3590 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 3.5697 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 2.4873 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 2.4126 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 3.0135 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 1.5682 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.8047 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 0.2079 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 42 43 1 0 0 0 0 26 28 1 0 0 0 0 43 44 1 0 0 0 0 33 28 1 0 0 0 0 49 50 1 1 0 0 0 5 3 1 0 0 0 0 9 10 1 1 0 0 0 12 13 1 0 0 0 0 9 11 1 0 0 0 0 3 2 1 0 0 0 0 12 70 1 1 0 0 0 13 18 1 0 0 0 0 40 41 2 0 0 0 0 44 48 2 0 0 0 0 24 25 2 0 0 0 0 8 7 1 0 0 0 0 53 33 1 0 0 0 0 48 47 1 0 0 0 0 47 46 1 0 0 0 0 46 45 2 0 0 0 0 45 44 1 0 0 0 0 2 1 1 0 0 0 0 18 19 2 0 0 0 0 5 6 2 0 0 0 0 18 20 1 0 0 0 0 5 7 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 6 0 0 0 53 52 1 0 0 0 0 26 27 1 6 0 0 0 33 34 2 0 0 0 0 53101 1 6 0 0 0 49 51 1 0 0 0 0 35 36 1 0 0 0 0 51 52 1 0 0 0 0 28 29 1 0 0 0 0 49 34 1 0 0 0 0 29 30 1 0 0 0 0 9 8 1 0 0 0 0 30 31 1 0 0 0 0 8 26 1 0 0 0 0 30 32 2 0 0 0 0 26 24 1 0 0 0 0 13 14 1 0 0 0 0 24 22 1 0 0 0 0 14 15 1 0 0 0 0 22 53 1 0 0 0 0 15 16 1 0 0 0 0 12 9 1 0 0 0 0 15 17 2 0 0 0 0 49 43 1 0 0 0 0 36 37 1 0 0 0 0 34 35 1 0 0 0 0 37 39 2 0 0 0 0 35 40 1 0 0 0 0 37 38 1 0 0 0 0 40 42 1 0 0 0 0 3 4 1 0 0 0 0 3 59 1 6 0 0 0 2 57 1 0 0 0 0 2 58 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 8 63 1 6 0 0 0 28 82 1 1 0 0 0 13 71 1 6 0 0 0 51 97 1 0 0 0 0 51 98 1 0 0 0 0 52 99 1 0 0 0 0 52100 1 0 0 0 0 35 86 1 1 0 0 0 43 90 1 6 0 0 0 50 94 1 0 0 0 0 50 95 1 0 0 0 0 50 96 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 48 93 1 0 0 0 0 46 92 1 0 0 0 0 45 91 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 21 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 23 80 1 0 0 0 0 27 81 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 16 74 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 4 62 1 0 0 0 0 M END 3D MOL for NP0043759 (trichinenlide P)RDKit 3D 101105 0 0 0 0 0 0 0 0999 V2000 0.6918 -3.9207 4.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -3.1481 3.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -4.0120 2.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0798 -5.1748 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -4.5040 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -5.6791 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.4472 0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -3.7761 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6071 -3.4896 -0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8462 -4.0482 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -4.3034 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.9213 -0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1992 -1.4008 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2992 -2.1249 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 -1.4962 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5923 -2.3934 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 -0.3550 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -1.4206 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -2.0169 2.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 -0.6670 2.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -0.6396 3.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -1.2991 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7603 -0.8343 -2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 -2.3487 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -2.5977 -3.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -3.0306 -1.7848 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8986 -4.0179 -2.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -1.8980 -1.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8255 -1.4769 -2.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -1.6693 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -1.2483 -4.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -2.1003 -2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.6022 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 0.1255 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -0.4150 0.6946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9982 -0.1048 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -1.0203 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -0.5494 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -2.0624 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 0.1058 2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.1264 2.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 0.8547 2.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.3483 1.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2941 2.5710 2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 3.6255 3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 4.5103 3.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 4.0733 3.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 2.8976 2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 1.5434 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4143 2.5372 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 2.1048 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 1.0894 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -0.1293 -1.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0395 -4.5310 3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -4.5773 5.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -3.2236 5.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -2.6218 4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -2.3720 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -3.3902 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -4.8179 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -5.6881 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -5.9224 3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -4.8512 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -5.0889 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -4.0557 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -3.4651 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -5.3406 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -4.3595 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -3.9094 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -1.5231 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -0.3397 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5596 -1.9010 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4427 -2.5936 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 -3.3258 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -0.0637 4.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -1.6530 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -0.1467 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -0.4474 -3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -1.6640 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 -0.0319 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -3.7590 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.3120 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -1.4494 -5.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -1.8207 -5.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -0.1770 -4.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.4927 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -1.3841 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -0.1953 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 0.2492 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 0.5662 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 3.7205 3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 5.4435 4.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.4223 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 2.3590 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 3.5697 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 2.4873 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 2.4126 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 3.0135 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 1.5682 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.8047 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 0.2079 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 42 43 1 0 26 28 1 0 43 44 1 0 33 28 1 0 49 50 1 1 5 3 1 0 9 10 1 1 12 13 1 0 9 11 1 0 3 2 1 0 12 70 1 1 13 18 1 0 40 41 2 0 44 48 2 0 24 25 2 0 8 7 1 0 53 33 1 0 48 47 1 0 47 46 1 0 46 45 2 0 45 44 1 0 2 1 1 0 18 19 2 0 5 6 2 0 18 20 1 0 5 7 1 0 20 21 1 0 12 22 1 0 22 23 1 6 53 52 1 0 26 27 1 6 33 34 2 0 53101 1 6 49 51 1 0 35 36 1 0 51 52 1 0 28 29 1 0 49 34 1 0 29 30 1 0 9 8 1 0 30 31 1 0 8 26 1 0 30 32 2 0 26 24 1 0 13 14 1 0 24 22 1 0 14 15 1 0 22 53 1 0 15 16 1 0 12 9 1 0 15 17 2 0 49 43 1 0 36 37 1 0 34 35 1 0 37 39 2 0 35 40 1 0 37 38 1 0 40 42 1 0 3 4 1 0 3 59 1 6 2 57 1 0 2 58 1 0 1 54 1 0 1 55 1 0 1 56 1 0 8 63 1 6 28 82 1 1 13 71 1 6 51 97 1 0 51 98 1 0 52 99 1 0 52100 1 0 35 86 1 1 43 90 1 6 50 94 1 0 50 95 1 0 50 96 1 0 10 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 11 69 1 0 48 93 1 0 46 92 1 0 45 91 1 0 21 75 1 0 21 76 1 0 21 77 1 0 23 78 1 0 23 79 1 0 23 80 1 0 27 81 1 0 31 83 1 0 31 84 1 0 31 85 1 0 16 72 1 0 16 73 1 0 16 74 1 0 38 87 1 0 38 88 1 0 38 89 1 0 4 60 1 0 4 61 1 0 4 62 1 0 M END 3D SDF for NP0043759 (trichinenlide P)Mrv1652306212103043D 101105 0 0 0 0 999 V2000 0.6918 -3.9207 4.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -3.1481 3.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2957 -4.0120 2.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0798 -5.1748 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -4.5040 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -5.6791 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.4472 0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -3.7761 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6071 -3.4896 -0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8462 -4.0482 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -4.3034 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.9213 -0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1992 -1.4008 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2992 -2.1249 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 -1.4962 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5923 -2.3934 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 -0.3550 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -1.4206 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -2.0169 2.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 -0.6670 2.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -0.6396 3.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -1.2991 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7603 -0.8343 -2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 -2.3487 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -2.5977 -3.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -3.0306 -1.7848 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8986 -4.0179 -2.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -1.8980 -1.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8255 -1.4769 -2.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -1.6693 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -1.2483 -4.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -2.1003 -2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.6022 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 0.1255 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -0.4150 0.6946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9982 -0.1048 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -1.0203 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -0.5494 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -2.0624 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 0.1058 2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.1264 2.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 0.8547 2.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.3483 1.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2941 2.5710 2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 3.6255 3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 4.5103 3.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 4.0733 3.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 2.8976 2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 1.5434 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4143 2.5372 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 2.1048 -0.4929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0046 1.0894 -0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4582 -0.1293 -1.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0395 -4.5310 3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -4.5773 5.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -3.2236 5.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -2.6218 4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -2.3720 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -3.3902 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -4.8179 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -5.6881 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -5.9224 3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -4.8512 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -5.0889 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -4.0557 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -3.4651 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -5.3406 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -4.3595 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -3.9094 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -1.5231 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -0.3397 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5596 -1.9010 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4427 -2.5936 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 -3.3258 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -0.0637 4.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -1.6530 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -0.1467 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -0.4474 -3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -1.6640 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 -0.0319 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -3.7590 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.3120 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -1.4494 -5.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -1.8207 -5.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -0.1770 -4.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.4927 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -1.3841 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -0.1953 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 0.2492 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 0.5662 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 3.7205 3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 5.4435 4.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.4223 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 2.3590 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 3.5697 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 2.4873 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 2.4126 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 3.0135 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 1.5682 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.8047 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 0.2079 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 42 43 1 0 0 0 0 26 28 1 0 0 0 0 43 44 1 0 0 0 0 33 28 1 0 0 0 0 49 50 1 1 0 0 0 5 3 1 0 0 0 0 9 10 1 1 0 0 0 12 13 1 0 0 0 0 9 11 1 0 0 0 0 3 2 1 0 0 0 0 12 70 1 1 0 0 0 13 18 1 0 0 0 0 40 41 2 0 0 0 0 44 48 2 0 0 0 0 24 25 2 0 0 0 0 8 7 1 0 0 0 0 53 33 1 0 0 0 0 48 47 1 0 0 0 0 47 46 1 0 0 0 0 46 45 2 0 0 0 0 45 44 1 0 0 0 0 2 1 1 0 0 0 0 18 19 2 0 0 0 0 5 6 2 0 0 0 0 18 20 1 0 0 0 0 5 7 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 6 0 0 0 53 52 1 0 0 0 0 26 27 1 6 0 0 0 33 34 2 0 0 0 0 53101 1 6 0 0 0 49 51 1 0 0 0 0 35 36 1 0 0 0 0 51 52 1 0 0 0 0 28 29 1 0 0 0 0 49 34 1 0 0 0 0 29 30 1 0 0 0 0 9 8 1 0 0 0 0 30 31 1 0 0 0 0 8 26 1 0 0 0 0 30 32 2 0 0 0 0 26 24 1 0 0 0 0 13 14 1 0 0 0 0 24 22 1 0 0 0 0 14 15 1 0 0 0 0 22 53 1 0 0 0 0 15 16 1 0 0 0 0 12 9 1 0 0 0 0 15 17 2 0 0 0 0 49 43 1 0 0 0 0 36 37 1 0 0 0 0 34 35 1 0 0 0 0 37 39 2 0 0 0 0 35 40 1 0 0 0 0 37 38 1 0 0 0 0 40 42 1 0 0 0 0 3 4 1 0 0 0 0 3 59 1 6 0 0 0 2 57 1 0 0 0 0 2 58 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 8 63 1 6 0 0 0 28 82 1 1 0 0 0 13 71 1 6 0 0 0 51 97 1 0 0 0 0 51 98 1 0 0 0 0 52 99 1 0 0 0 0 52100 1 0 0 0 0 35 86 1 1 0 0 0 43 90 1 6 0 0 0 50 94 1 0 0 0 0 50 95 1 0 0 0 0 50 96 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 48 93 1 0 0 0 0 46 92 1 0 0 0 0 45 91 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 21 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 23 80 1 0 0 0 0 27 81 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 16 74 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 4 62 1 0 0 0 0 M END > <DATABASE_ID> NP0043759 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]12C(=O)[C@](C([H])([H])[H])([C@]3([H])C(=C4[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H48O15/c1-11-17(2)30(42)53-34-35(6,7)27(26(31(43)47-10)50-19(4)40)37(9)22-12-14-36(8)24(23(22)29(51-20(5)41)38(34,46)33(37)45)25(49-18(3)39)32(44)52-28(36)21-13-15-48-16-21/h13,15-17,22,25-29,34,46H,11-12,14H2,1-10H3/t17-,22+,25-,26-,27+,28+,29+,34+,36-,37-,38+/m1/s1 > <INCHI_KEY> BWCSGOWTJYZFLM-WJQYAMHFSA-N > <FORMULA> C38H48O15 > <MOLECULAR_WEIGHT> 744.787 > <EXACT_MASS> 744.299320846 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 73.97873625170469 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,5R,6R,9R,12S,13S,14S,16S)-9,12-bis(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2R)-2-methylbutanoate > <ALOGPS_LOGP> 2.80 > <JCHEM_LOGP> 3.3151372599999984 > <ALOGPS_LOGS> -4.17 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.100616488382904 > <JCHEM_PKA_STRONGEST_BASIC> -2.888790664707442 > <JCHEM_POLAR_SURFACE_AREA> 208.23999999999995 > <JCHEM_REFRACTIVITY> 178.43259999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.06e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,5R,6R,9R,12S,13S,14S,16S)-9,12-bis(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2R)-2-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043759 (trichinenlide P)RDKit 3D 101105 0 0 0 0 0 0 0 0999 V2000 0.6918 -3.9207 4.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -3.1481 3.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -4.0120 2.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0798 -5.1748 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -4.5040 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -5.6791 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.4472 0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -3.7761 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6071 -3.4896 -0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8462 -4.0482 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -4.3034 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.9213 -0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1992 -1.4008 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2992 -2.1249 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 -1.4962 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5923 -2.3934 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 -0.3550 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -1.4206 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -2.0169 2.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 -0.6670 2.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -0.6396 3.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -1.2991 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7603 -0.8343 -2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 -2.3487 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -2.5977 -3.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -3.0306 -1.7848 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8986 -4.0179 -2.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -1.8980 -1.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8255 -1.4769 -2.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -1.6693 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -1.2483 -4.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -2.1003 -2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.6022 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 0.1255 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -0.4150 0.6946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9982 -0.1048 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -1.0203 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -0.5494 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -2.0624 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 0.1058 2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.1264 2.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 0.8547 2.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.3483 1.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2941 2.5710 2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 3.6255 3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 4.5103 3.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 4.0733 3.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 2.8976 2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 1.5434 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4143 2.5372 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 2.1048 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 1.0894 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -0.1293 -1.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0395 -4.5310 3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -4.5773 5.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -3.2236 5.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -2.6218 4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -2.3720 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -3.3902 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -4.8179 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -5.6881 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -5.9224 3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -4.8512 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -5.0889 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -4.0557 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -3.4651 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -5.3406 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -4.3595 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -3.9094 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -1.5231 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -0.3397 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5596 -1.9010 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4427 -2.5936 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 -3.3258 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -0.0637 4.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -1.6530 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -0.1467 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -0.4474 -3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -1.6640 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 -0.0319 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -3.7590 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.3120 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -1.4494 -5.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -1.8207 -5.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -0.1770 -4.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.4927 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -1.3841 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -0.1953 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 0.2492 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 0.5662 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 3.7205 3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 5.4435 4.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.4223 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 2.3590 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 3.5697 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 2.4873 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 2.4126 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 3.0135 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 1.5682 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.8047 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 0.2079 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 42 43 1 0 26 28 1 0 43 44 1 0 33 28 1 0 49 50 1 1 5 3 1 0 9 10 1 1 12 13 1 0 9 11 1 0 3 2 1 0 12 70 1 1 13 18 1 0 40 41 2 0 44 48 2 0 24 25 2 0 8 7 1 0 53 33 1 0 48 47 1 0 47 46 1 0 46 45 2 0 45 44 1 0 2 1 1 0 18 19 2 0 5 6 2 0 18 20 1 0 5 7 1 0 20 21 1 0 12 22 1 0 22 23 1 6 53 52 1 0 26 27 1 6 33 34 2 0 53101 1 6 49 51 1 0 35 36 1 0 51 52 1 0 28 29 1 0 49 34 1 0 29 30 1 0 9 8 1 0 30 31 1 0 8 26 1 0 30 32 2 0 26 24 1 0 13 14 1 0 24 22 1 0 14 15 1 0 22 53 1 0 15 16 1 0 12 9 1 0 15 17 2 0 49 43 1 0 36 37 1 0 34 35 1 0 37 39 2 0 35 40 1 0 37 38 1 0 40 42 1 0 3 4 1 0 3 59 1 6 2 57 1 0 2 58 1 0 1 54 1 0 1 55 1 0 1 56 1 0 8 63 1 6 28 82 1 1 13 71 1 6 51 97 1 0 51 98 1 0 52 99 1 0 52100 1 0 35 86 1 1 43 90 1 6 50 94 1 0 50 95 1 0 50 96 1 0 10 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 11 69 1 0 48 93 1 0 46 92 1 0 45 91 1 0 21 75 1 0 21 76 1 0 21 77 1 0 23 78 1 0 23 79 1 0 23 80 1 0 27 81 1 0 31 83 1 0 31 84 1 0 31 85 1 0 16 72 1 0 16 73 1 0 16 74 1 0 38 87 1 0 38 88 1 0 38 89 1 0 4 60 1 0 4 61 1 0 4 62 1 0 M END PDB for NP0043759 (trichinenlide P)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 0.692 -3.921 4.370 0.00 0.00 C+0 HETATM 2 C UNK 0 1.591 -3.148 3.413 0.00 0.00 C+0 HETATM 3 C UNK 0 2.296 -4.012 2.356 0.00 0.00 C+0 HETATM 4 C UNK 0 3.080 -5.175 2.963 0.00 0.00 C+0 HETATM 5 C UNK 0 1.327 -4.504 1.290 0.00 0.00 C+0 HETATM 6 O UNK 0 1.062 -5.679 1.082 0.00 0.00 O+0 HETATM 7 O UNK 0 0.787 -3.447 0.598 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.104 -3.776 -0.505 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.607 -3.490 -0.091 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.846 -4.048 1.332 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.561 -4.303 -1.007 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.846 -1.921 -0.140 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.199 -1.401 0.463 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.299 -2.125 -0.095 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.505 -1.496 -0.008 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.592 -2.393 -0.512 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.672 -0.355 0.397 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.240 -1.421 2.005 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.071 -2.017 2.677 0.00 0.00 O+0 HETATM 20 O UNK 0 -2.222 -0.667 2.518 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.190 -0.640 3.947 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.516 -1.299 -1.578 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.760 -0.834 -2.370 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.812 -2.349 -2.439 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.117 -2.598 -3.607 0.00 0.00 O+0 HETATM 26 C UNK 0 0.371 -3.031 -1.785 0.00 0.00 C+0 HETATM 27 O UNK 0 0.899 -4.018 -2.694 0.00 0.00 O+0 HETATM 28 C UNK 0 1.423 -1.898 -1.606 0.00 0.00 C+0 HETATM 29 O UNK 0 1.825 -1.477 -2.944 0.00 0.00 O+0 HETATM 30 C UNK 0 3.120 -1.669 -3.306 0.00 0.00 C+0 HETATM 31 C UNK 0 3.316 -1.248 -4.730 0.00 0.00 C+0 HETATM 32 O UNK 0 4.009 -2.100 -2.589 0.00 0.00 O+0 HETATM 33 C UNK 0 0.904 -0.602 -0.955 0.00 0.00 C+0 HETATM 34 C UNK 0 1.621 0.126 -0.055 0.00 0.00 C+0 HETATM 35 C UNK 0 2.831 -0.415 0.695 0.00 0.00 C+0 HETATM 36 O UNK 0 3.998 -0.105 -0.066 0.00 0.00 O+0 HETATM 37 C UNK 0 5.003 -1.020 0.042 0.00 0.00 C+0 HETATM 38 C UNK 0 6.212 -0.549 -0.707 0.00 0.00 C+0 HETATM 39 O UNK 0 4.945 -2.062 0.679 0.00 0.00 O+0 HETATM 40 C UNK 0 2.971 0.106 2.148 0.00 0.00 C+0 HETATM 41 O UNK 0 3.964 -0.126 2.835 0.00 0.00 O+0 HETATM 42 O UNK 0 1.969 0.855 2.668 0.00 0.00 O+0 HETATM 43 C UNK 0 0.851 1.348 1.886 0.00 0.00 C+0 HETATM 44 C UNK 0 0.294 2.571 2.557 0.00 0.00 C+0 HETATM 45 C UNK 0 1.015 3.626 3.192 0.00 0.00 C+0 HETATM 46 C UNK 0 0.080 4.510 3.671 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.172 4.073 3.385 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.039 2.898 2.723 0.00 0.00 C+0 HETATM 49 C UNK 0 1.236 1.543 0.390 0.00 0.00 C+0 HETATM 50 C UNK 0 2.414 2.537 0.212 0.00 0.00 C+0 HETATM 51 C UNK 0 0.094 2.105 -0.493 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.005 1.089 -0.737 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.458 -0.129 -1.500 0.00 0.00 C+0 HETATM 54 H UNK 0 -0.040 -4.531 3.833 0.00 0.00 H+0 HETATM 55 H UNK 0 1.276 -4.577 5.022 0.00 0.00 H+0 HETATM 56 H UNK 0 0.144 -3.224 5.012 0.00 0.00 H+0 HETATM 57 H UNK 0 2.350 -2.622 4.005 0.00 0.00 H+0 HETATM 58 H UNK 0 0.991 -2.372 2.923 0.00 0.00 H+0 HETATM 59 H UNK 0 3.029 -3.390 1.834 0.00 0.00 H+0 HETATM 60 H UNK 0 3.777 -4.818 3.728 0.00 0.00 H+0 HETATM 61 H UNK 0 3.663 -5.688 2.191 0.00 0.00 H+0 HETATM 62 H UNK 0 2.421 -5.922 3.417 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.028 -4.851 -0.713 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.513 -5.089 1.408 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.909 -4.056 1.593 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.318 -3.465 2.091 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.216 -5.341 -1.097 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.574 -4.359 -0.596 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.656 -3.909 -2.018 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.076 -1.523 0.534 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.307 -0.340 0.213 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.560 -1.901 -0.378 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.443 -2.594 -1.576 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.597 -3.326 0.058 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.313 -0.064 4.255 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.094 -1.653 4.350 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.086 -0.147 4.338 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.477 -0.447 -3.357 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.453 -1.664 -2.547 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.313 -0.032 -1.876 0.00 0.00 H+0 HETATM 81 H UNK 0 0.598 -3.759 -3.590 0.00 0.00 H+0 HETATM 82 H UNK 0 2.288 -2.312 -1.083 0.00 0.00 H+0 HETATM 83 H UNK 0 4.348 -1.449 -5.029 0.00 0.00 H+0 HETATM 84 H UNK 0 2.650 -1.821 -5.381 0.00 0.00 H+0 HETATM 85 H UNK 0 3.124 -0.177 -4.829 0.00 0.00 H+0 HETATM 86 H UNK 0 2.692 -1.493 0.805 0.00 0.00 H+0 HETATM 87 H UNK 0 6.907 -1.384 -0.832 0.00 0.00 H+0 HETATM 88 H UNK 0 5.926 -0.195 -1.701 0.00 0.00 H+0 HETATM 89 H UNK 0 6.703 0.249 -0.146 0.00 0.00 H+0 HETATM 90 H UNK 0 0.085 0.566 1.970 0.00 0.00 H+0 HETATM 91 H UNK 0 2.088 3.720 3.293 0.00 0.00 H+0 HETATM 92 H UNK 0 0.138 5.444 4.214 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.968 2.422 2.439 0.00 0.00 H+0 HETATM 94 H UNK 0 3.247 2.359 0.898 0.00 0.00 H+0 HETATM 95 H UNK 0 2.087 3.570 0.380 0.00 0.00 H+0 HETATM 96 H UNK 0 2.817 2.487 -0.807 0.00 0.00 H+0 HETATM 97 H UNK 0 0.494 2.413 -1.470 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.335 3.014 -0.056 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.801 1.568 -1.318 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.441 0.805 0.222 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.258 0.208 -2.530 0.00 0.00 H+0 CONECT 1 2 54 55 56 CONECT 2 3 1 57 58 CONECT 3 5 2 4 59 CONECT 4 3 60 61 62 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 9 26 63 CONECT 9 10 11 8 12 CONECT 10 9 64 65 66 CONECT 11 9 67 68 69 CONECT 12 13 70 22 9 CONECT 13 12 18 14 71 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 72 73 74 CONECT 17 15 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 75 76 77 CONECT 22 12 23 24 53 CONECT 23 22 78 79 80 CONECT 24 25 26 22 CONECT 25 24 CONECT 26 28 27 8 24 CONECT 27 26 81 CONECT 28 26 33 29 82 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 83 84 85 CONECT 32 30 CONECT 33 28 53 34 CONECT 34 33 49 35 CONECT 35 36 34 40 86 CONECT 36 35 37 CONECT 37 36 39 38 CONECT 38 37 87 88 89 CONECT 39 37 CONECT 40 41 35 42 CONECT 41 40 CONECT 42 43 40 CONECT 43 42 44 49 90 CONECT 44 43 48 45 CONECT 45 46 44 91 CONECT 46 47 45 92 CONECT 47 48 46 CONECT 48 44 47 93 CONECT 49 50 51 34 43 CONECT 50 49 94 95 96 CONECT 51 49 52 97 98 CONECT 52 53 51 99 100 CONECT 53 33 52 101 22 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 2 CONECT 58 2 CONECT 59 3 CONECT 60 4 CONECT 61 4 CONECT 62 4 CONECT 63 8 CONECT 64 10 CONECT 65 10 CONECT 66 10 CONECT 67 11 CONECT 68 11 CONECT 69 11 CONECT 70 12 CONECT 71 13 CONECT 72 16 CONECT 73 16 CONECT 74 16 CONECT 75 21 CONECT 76 21 CONECT 77 21 CONECT 78 23 CONECT 79 23 CONECT 80 23 CONECT 81 27 CONECT 82 28 CONECT 83 31 CONECT 84 31 CONECT 85 31 CONECT 86 35 CONECT 87 38 CONECT 88 38 CONECT 89 38 CONECT 90 43 CONECT 91 45 CONECT 92 46 CONECT 93 48 CONECT 94 50 CONECT 95 50 CONECT 96 50 CONECT 97 51 CONECT 98 51 CONECT 99 52 CONECT 100 52 CONECT 101 53 MASTER 0 0 0 0 0 0 0 0 101 0 210 0 END SMILES for NP0043759 (trichinenlide P)[H]O[C@]12C(=O)[C@](C([H])([H])[H])([C@]3([H])C(=C4[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0043759 (trichinenlide P)InChI=1S/C38H48O15/c1-11-17(2)30(42)53-34-35(6,7)27(26(31(43)47-10)50-19(4)40)37(9)22-12-14-36(8)24(23(22)29(51-20(5)41)38(34,46)33(37)45)25(49-18(3)39)32(44)52-28(36)21-13-15-48-16-21/h13,15-17,22,25-29,34,46H,11-12,14H2,1-10H3/t17-,22+,25-,26-,27+,28+,29+,34+,36-,37-,38+/m1/s1 3D Structure for NP0043759 (trichinenlide P) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C38H48O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 744.7870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 744.29932 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,5R,6R,9R,12S,13S,14S,16S)-9,12-bis(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,5R,6R,9R,12S,13S,14S,16S)-9,12-bis(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]12C(=O)[C@](C([H])([H])[H])([C@]3([H])C(=C4[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H48O15/c1-11-17(2)30(42)53-34-35(6,7)27(26(31(43)47-10)50-19(4)40)37(9)22-12-14-36(8)24(23(22)29(51-20(5)41)38(34,46)33(37)45)25(49-18(3)39)32(44)52-28(36)21-13-15-48-16-21/h13,15-17,22,25-29,34,46H,11-12,14H2,1-10H3/t17-,22+,25-,26-,27+,28+,29+,34+,36-,37-,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BWCSGOWTJYZFLM-WJQYAMHFSA-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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