CDK 1029232203 50 56 0 0 0 0 0 0 0 0999 V2000 2.3348 0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3259 1.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 2.1434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9848 -0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 0.0000 0.0000 C 0 0 1 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 4.7112 2.1196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8098 0.7144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6795 2.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5904 3.5713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 3.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 2.8269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6348 0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 3.5609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0719 4.2343 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 4.8098 3.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 4.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 3.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 4.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 3.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 2.1434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9223 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 5.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 4.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 6.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 7.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 0.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 -1.1566 0.0000 O 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 6 3 1 6 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 6 0 0 0 13 6 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 6 0 0 0 16 10 1 0 0 0 0 11 17 1 6 0 0 0 18 12 1 0 0 0 0 13 19 1 6 0 0 0 14 20 2 0 0 0 0 16 21 1 6 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 1 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 2 0 0 0 0 22 30 2 0 0 0 0 31 22 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 1 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 2 0 0 0 0 43 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 8 7 1 6 0 0 0 8 11 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 23 29 1 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEBI:205160 > (E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid > 2 > (E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid > C38H46O12 > 694.774 > 694.29893 > 0 > O=C1C2=C([C@H]3O[C@H]([C@@H]2[C@@H]4[C@H](OC=C5[C@]34C(=O)[C@]6(OC6C5=O)C/C=C(/C(=O)O)\C)CCCCC)CCCCC)[C@H](O)[C@H]7[C@@]1(O7)C/C=C(/C(=O)O)\C > InChI=1S/C38H46O12/c1-5-7-9-11-21-23-24-25(28(40)32-36(49-32,29(24)41)15-13-18(3)33(42)43)30(48-21)38-20(17-47-22(26(23)38)12-10-8-6-2)27(39)31-37(50-31,35(38)46)16-14-19(4)34(44)45/h13-14,17,21-23,26,28,30-32,40H,5-12,15-16H2,1-4H3,(H,42,43)(H,44,45)/b18-13+,19-14+/t21-,22+,23-,26-,28-,30+,31?,32-,36+,37-,38+/m0/s1 > MKZGIRYQFQIPRY-VDGFRIINSA-N $$$$