LMPK12110994 LIPID_MAPS_STRUCTURE_DATABASE 58 63 0 0 0 999 V2000 12.5756 7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5273 7.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5273 6.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 7.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9974 7.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1475 7.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1475 8.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3168 9.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4863 8.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4863 7.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3168 7.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 9.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3168 9.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8067 7.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 7.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0485 10.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8397 13.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8397 12.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7212 12.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6024 12.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6024 13.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7212 14.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4839 12.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3652 12.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3652 13.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4839 14.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4839 11.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7212 11.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4422 14.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3709 14.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2998 14.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2998 15.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3709 16.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4422 15.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3534 16.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0294 14.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8213 10.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0878 9.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3596 10.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0876 12.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5967 12.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9572 12.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9572 11.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0876 10.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2237 11.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2237 12.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3596 12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3453 9.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9837 7.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1015 7.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6976 9.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6422 9.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4042 9.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2217 8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2806 8.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5187 8.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5775 8.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0294 15.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 17 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 23 27 2 0 0 0 0 19 28 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 25 29 1 0 0 0 0 32 35 1 0 0 0 0 17 36 1 0 0 0 0 41 47 1 0 0 0 46 40 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 1 0 0 43 37 1 6 0 0 44 38 1 1 0 0 45 39 1 6 0 0 56 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 1 0 0 52 37 1 1 0 0 53 48 1 6 0 0 54 49 1 1 0 0 55 50 1 6 0 0 36 58 1 0 0 0 42 18 1 1 0 0 1 57 1 0 0 0 M END > LMPK12110994 > Spinosin 6'''-(E)-sinapoyl ester > > C39H42O19 > 814.23 > Polyketides [PK] > Flavonoids [PK12] > Flavones and Flavonols [PK1211] > - > Swertisin 6'''-O-sinapoyl 2''-O-glucoside > BFWPTYMTWQBGHH-HBUIBRSASA-N > InChI=1S/C39H42O19/c1-51-21-13-22-28(19(42)12-20(55-22)17-5-7-18(41)8-6-17)33(47)29(21)37-38(35(49)31(45)25(14-40)56-37)58-39-36(50)34(48)32(46)26(57-39)15-54-27(43)9-4-16-10-23(52-2)30(44)24(11-16)53-3/h4-13,25-26,31-32,34-41,44-50H,14-15H2,1-3H3/b9-4+/t25-,26-,31-,32-,34+,35+,36-,37+,38-,39+/m1/s1 > O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3C(=O)C=C(C4C=CC(O)=CC=4)OC=3C=C2OC)O1)C(/C=C/C1C=C(OC)C(O)=C(OC)C=1)=O > - > - > - > - > - > - > 101616450 > - > - > - > - > - > 33090 > - $$$$