ISISHOST03240423252D 1 1.00000 0.00000 9481 50 54 0 1 0 999 V2000 -1.9780 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9780 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2701 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5623 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5623 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2701 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 9.7792 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 10.4853 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 8.9105 0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 11.1914 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 11.1871 -0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 11.8974 -0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 12.6035 -0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 12.6035 0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 11.8974 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 13.3097 -0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 6.7875 0.5583 0.0000 C 0 0 2 0 0 0 0 0 0 6.7875 -0.2583 0.0000 C 0 0 2 0 0 0 0 0 0 7.4954 -0.6667 0.0000 C 0 0 1 0 0 0 0 0 0 8.2032 -0.2583 0.0000 C 0 0 2 0 0 0 0 0 0 8.2032 0.5583 0.0000 C 0 0 1 0 0 0 0 0 0 7.4954 0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 6.0816 0.9670 0.0000 C 0 0 0 0 0 0 0 0 0 6.0816 -0.6670 0.0000 O 0 0 0 0 0 0 0 0 0 7.4964 -1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 8.9096 -0.6661 0.0000 O 0 0 0 0 0 0 0 0 0 1.5958 -2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5958 -3.3250 0.0000 C 0 0 2 0 0 0 0 0 0 2.3037 -3.7333 0.0000 C 0 0 1 0 0 0 0 0 0 3.0074 -3.3250 0.0000 C 0 0 2 0 0 0 0 0 0 3.0074 -2.5083 0.0000 C 0 0 1 0 0 0 0 0 0 2.3037 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 3.8346 -2.0214 0.0000 O 0 0 0 0 0 0 0 0 0 3.7138 -3.7328 0.0000 O 0 0 0 0 0 0 0 0 0 2.3047 -4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0.8857 -3.7337 0.0000 O 0 0 0 0 0 0 0 0 0 3.1250 0.0208 0.0000 C 0 0 1 0 0 0 0 0 0 3.1250 -0.7958 0.0000 C 0 0 1 0 0 0 0 0 0 3.8329 -1.2042 0.0000 C 0 0 2 0 0 0 0 0 0 4.5365 -0.7958 0.0000 C 0 0 2 0 0 0 0 0 0 4.5365 0.0208 0.0000 C 0 0 1 0 0 0 0 0 0 3.8329 0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 2.4191 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 2.3857 -1.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0.8500 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5603 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 1.5603 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 5.3180 0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0.1439 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 5.2471 -1.2036 0.0000 O 0 0 0 0 0 0 0 0 0 19 25 1 1 0 0 10 11 2 0 0 0 20 26 1 6 0 0 21 9 1 1 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 7 8 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 27 1 0 0 0 13 16 1 0 0 0 31 33 1 1 0 0 2 3 2 0 0 0 30 34 1 6 0 0 7 9 1 0 0 0 29 35 1 1 0 0 3 4 1 0 0 0 28 36 1 6 0 0 8 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 37 1 0 0 0 20 21 1 0 0 0 37 43 1 6 0 0 21 22 1 0 0 0 38 44 1 1 0 0 22 17 1 0 0 0 6 1 2 0 0 0 45 46 1 0 0 0 46 44 1 0 0 0 17 23 1 1 0 0 46 47 2 0 0 0 39 33 1 6 0 0 41 48 1 1 0 0 48 23 1 0 0 0 18 24 1 6 0 0 45 49 2 0 0 0 49 5 1 0 0 0 1 2 1 0 0 0 40 50 1 6 0 0 M END > CHEBI:1728 > 4'-Cinnamoylmussatioside > 2 > 4'-Cinnamoylmussatioside > C34H44O16 > 708.705 > 708.26294 > 0 > C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(=O)\C=C\c1ccccc1 > InChI=1S/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3/b12-9+/t17-,21+,22+,24-,25+,26-,27+,28+,29+,30-,31-,32+,33-,34+/m0/s1 > YQECXCJMTXVAQP-VFGRUNSYSA-N > 110219-94-8 > C10439 > C00002726 $$$$