LMPK12112149 LIPID_MAPS_STRUCTURE_DATABASE 56 61 0 0 0 999 V2000 6.7030 -5.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 -6.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 -7.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5893 -6.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5893 -5.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 -5.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5324 -7.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4758 -6.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4758 -5.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5324 -5.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5324 -8.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4185 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3796 -5.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3410 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3410 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3796 -3.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4185 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -5.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3018 -3.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1438 -7.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 -8.6041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3223 -7.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8374 -6.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2126 -7.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5975 -6.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3666 -6.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8291 -7.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7542 -7.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2167 -6.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7542 -6.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8291 -6.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1399 -6.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7132 -8.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3455 -10.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4306 -11.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0198 -8.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8787 -11.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9807 -8.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7559 -9.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5701 -10.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6130 -10.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8377 -9.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 -10.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6314 -8.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1819 -9.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8125 -11.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3048 -10.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7749 -12.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4875 -9.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4466 -9.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2230 -9.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0381 -10.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0792 -11.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8944 -12.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2542 -8.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3796 -2.6724 0.0000 O 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 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 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 1 18 1 0 0 0 0 15 19 1 0 0 0 0 8 20 1 0 0 0 0 3 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 29 32 1 0 0 0 0 37 43 1 0 0 0 42 36 1 0 0 0 36 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 43 1 1 0 0 39 33 1 6 0 0 40 34 1 1 0 0 41 35 1 6 0 0 48 54 1 0 0 0 53 47 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 1 0 0 49 33 1 1 0 0 50 44 1 6 0 0 51 45 1 1 0 0 52 46 1 6 0 0 38 20 1 1 0 0 22 44 1 0 0 0 0 28 55 1 0 0 0 16 56 1 0 0 0 M END > LMPK12112149 > Quercetin 3-(2'''-caffeylsophoroside) > > C36H36O20 > 788.18 > Polyketides [PK] > Flavonoids [PK12] > Flavones and Flavonols [PK1211] > - > > NWOCYFGKUMMLPD-ZJNIXLGPSA-N > InChI=1S/C36H36O20/c37-11-22-26(46)29(49)33(54-24(45)6-2-13-1-4-16(40)18(42)7-13)35(52-22)56-34-30(50)27(47)23(12-38)53-36(34)55-32-28(48)25-20(44)9-15(39)10-21(25)51-31(32)14-3-5-17(41)19(43)8-14/h1-10,22-23,26-27,29-30,33-44,46-47,49-50H,11-12H2/b6-2+/t22-,23-,26-,27-,29+,30+,33-,34-,35+,36+/m1/s1 > C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(O)C=5)=O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1 > - > - > - > - > - > - > 100927064 > - > - > - > - > - > 33090 > - $$$$