CDK 1029232202 57 57 0 0 0 0 0 0 0 0999 V2000 13.5750 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8617 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5763 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5736 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2869 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5723 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 -2.4750 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 2.8579 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 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 2.1434 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 O 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 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 8 10 1 6 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 9 13 1 6 0 0 0 11 14 1 6 0 0 0 15 11 1 0 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 23 20 1 0 0 0 0 24 23 1 0 0 0 0 23 25 1 6 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 28 1 0 0 0 0 31 30 1 0 0 0 0 30 32 1 6 0 0 0 31 33 1 1 0 0 0 34 31 1 0 0 0 0 35 33 1 6 0 0 0 34 36 1 0 0 0 0 34 37 1 6 0 0 0 35 38 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 41 38 1 0 0 0 0 39 42 1 6 0 0 0 43 39 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 6 0 0 0 46 41 1 0 0 0 0 41 47 1 6 0 0 0 43 48 1 6 0 0 0 49 44 1 0 0 0 0 46 50 1 1 0 0 0 47 51 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 6 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 54 56 2 0 0 0 0 54 57 1 0 0 0 0 43 46 1 0 0 0 0 M END > CHEBI:203477 > Roselipin 2A > 2 > [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate > C42H74O15 > 819.039 > 818.50277 > 0 > O=C(OC[C@@H](O)[C@H](O)[C@H](O)CO)/C(=C/[C@@H]([C@H](O)/C(=C/[C@@H]([C@H](O)/C(=C/[C@@H]([C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@@H]1O)O)COC(=O)C)[C@H](C[C@H](C[C@H](CC)C)C)C)C)/C)C)/C)C)/C > InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21-,22-,23-,26-,27-,28-,31+,32+,33+,34-,35+,36+,37+,38-,39-,40+,42-/m0/s1 > NCIXLNTUPVOTSJ-UTVSEKIBSA-N $$$$