CDK 1030232201 42 48 0 0 0 0 0 0 0 0999 V2000 7.3714 -6.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6841 -6.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7186 -5.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 -6.8283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0220 -5.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -6.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 -6.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 -4.3328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0476 -5.6454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4704 -6.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -7.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -7.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6392 -4.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -3.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6066 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -5.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -3.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4631 -4.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -3.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 -2.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 -2.6828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3869 -3.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -2.4570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 -1.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 6 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 6 0 0 0 14 8 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 17 14 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 22 17 1 0 0 0 0 17 23 1 6 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 6 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 9 6 1 6 0 0 0 9 10 1 0 0 0 0 16 18 1 0 0 0 0 20 22 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEBI:212072 > Shearinine K > 2 > (1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one > C37H47NO4 > 569.786 > 569.35051 > 0 > O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C(CC=C(C)C)C(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C > InChI=1S/C37H47NO4/c1-21(2)9-11-23-17-26-27-19-25-13-14-36(40)30-20-29(39)32-33(5,6)42-37(30,41-32)16-15-34(36,7)35(25,8)31(27)38-28(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,32,38,40H,11-16,19H2,1-8H3/t25-,32-,34+,35+,36+,37-/m0/s1 > SEXKBUMMQJIMIE-TYFNKVGFSA-N $$$$