CDK 1030232201 51 56 0 0 0 0 0 0 0 0999 V2000 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 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 0.7145 0.8250 0.0000 C 0 0 2 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 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 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 0.7145 2.4750 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 2.1434 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6116 4.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9441 5.3579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 4.8150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1066 5.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 5.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 5.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 4.7288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6129 5.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 4.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 5.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 4.1858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2898 5.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 3.6338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9900 3.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7304 2.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6236 3.8053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4840 2.4778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0361 3.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9592 4.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6556 1.6708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0425 1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4402 1.4159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2140 0.3118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6117 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0533 1.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4294 0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9986 0.0569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6009 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1702 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 0.0147 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 5 4 1 0 0 0 0 4 6 1 6 0 0 0 5 7 1 1 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 1 0 0 0 0 9 13 1 6 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 15 1 6 0 0 0 18 16 1 0 0 0 0 17 19 1 0 0 0 0 20 17 1 0 0 0 0 21 17 1 0 0 0 0 18 22 1 1 0 0 0 23 19 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 0 0 0 0 21 26 1 6 0 0 0 22 27 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 6 0 0 0 28 30 1 1 0 0 0 28 31 1 0 0 0 0 32 30 1 0 0 0 0 31 33 1 0 0 0 0 34 32 1 0 0 0 0 32 35 1 6 0 0 0 34 36 1 1 0 0 0 37 34 1 0 0 0 0 38 36 1 6 0 0 0 37 39 1 0 0 0 0 37 40 1 1 0 0 0 41 38 1 0 0 0 0 41 42 1 6 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 1 0 0 0 44 47 1 1 0 0 0 48 44 1 0 0 0 0 44 49 1 0 0 0 0 48 50 1 6 0 0 0 49 51 1 0 0 0 0 10 12 1 0 0 0 0 18 20 1 0 0 0 0 23 25 1 0 0 0 0 32 33 1 0 0 0 0 38 39 1 0 0 0 0 45 48 1 0 0 0 0 M END > CHEBI:210546 > Epinigericin > 2 > (2R)-2-[(2R,3S,6R)-6-[[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid > C40H68O11 > 724.973 > 724.47616 > 0 > O=C(O)[C@@H]([C@@H]1O[C@H](CC[C@@H]1C)C[C@H]2O[C@]3(O[C@@]([C@@H]4O[C@@]([C@@H]5O[C@@H]([C@H]6O[C@](O)([C@@H](C)C[C@@H]6C)CO)C[C@@H]5C)(C)CC4)(C)C[C@H]3C)[C@H](C)[C@@H](C2)OC)C > InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 > DANUORFCFTYTSZ-WNZARWSMSA-N $$$$