CDK 1030232201 43 51 0 0 0 0 0 0 0 0999 V2000 3.2840 -3.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -3.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 -3.6615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7620 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 -2.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -1.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8518 -2.5497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3394 -3.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -4.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -4.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -1.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 -0.8205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2218 -0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -2.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1332 -1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 -0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0444 -0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 0.4849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 2.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 2.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 3.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 3.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 2.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 4.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 3.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 4.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 4.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 5.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6839 3.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 2.8001 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 2 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 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 34 35 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEBI:213303 > Shearinine F > 2 > (1S,4R,5S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11(16),18,27-hexaen-29-one > C37H45NO5 > 583.769 > 583.32977 > 0 > O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C[C@@H]4CC3)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C > InChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-17,20,30,38,40H,9-12,14-15,18H2,1-8H3/t20-,30-,34+,35+,36+,37-/m0/s1 > QYRAHJVRFPJIQW-JDUCZRBWSA-N $$$$