LMPK12112386 LIPID_MAPS_STRUCTURE_DATABASE 60 65 0 0 0 999 V2000 16.7881 13.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8976 13.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8976 14.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7881 15.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6784 14.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6784 13.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0072 13.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1167 13.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2263 13.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2263 12.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1167 11.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0072 12.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3359 13.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 13.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 12.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3359 11.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1167 10.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5550 13.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8976 11.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3359 10.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5690 15.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7881 16.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7000 16.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0653 6.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0388 6.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5419 7.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5152 7.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0177 8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9896 8.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4592 7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9569 6.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9847 6.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4326 7.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4270 5.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4005 5.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4927 9.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 9.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8612 10.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2005 8.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6335 7.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3380 10.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0716 7.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1236 10.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0776 10.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2464 9.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4629 8.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5088 9.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7252 8.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4302 12.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3387 11.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6747 9.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9853 9.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 8.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8136 10.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5982 11.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5542 10.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7223 9.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9378 9.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1059 8.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4223 5.5338 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 14 18 1 0 0 0 0 11 17 2 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 5 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 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 27 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 42 48 1 0 0 0 47 41 1 0 0 0 41 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 0 0 0 47 48 1 1 0 0 44 38 1 6 0 0 45 39 1 1 0 0 46 40 1 6 0 0 53 59 1 0 0 0 58 52 1 0 0 0 52 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 1 0 0 54 38 1 1 0 0 55 49 1 6 0 0 56 50 1 1 0 0 57 51 1 6 0 0 43 19 1 1 0 0 42 24 1 0 0 0 0 24 60 2 0 0 0 M END > LMPK12112386 > Isorhamnetin 3-(6''-(E)-sinapoylsophoroside) > > C39H42O21 > 846.22 > Polyketides [PK] > Flavonoids [PK12] > Flavones and Flavonols [PK1211] > - > Quercetin 3'-methyl ether 3-(6''-(E)-sinapoylsophoroside) > DOFVGYIVCBEEQK-BBKQDTKYSA-N > InChI=1S/C39H42O21/c1-52-20-10-16(5-6-18(20)42)35-36(31(48)27-19(43)11-17(41)12-21(27)56-35)59-39-37(60-38-34(51)32(49)29(46)24(13-40)57-38)33(50)30(47)25(58-39)14-55-26(44)7-4-15-8-22(53-2)28(45)23(9-15)54-3/h4-12,24-25,29-30,32-34,37-43,45-47,49-51H,13-14H2,1-3H3/b7-4+/t24-,25-,29-,30-,32+,33+,34-,37-,38+,39+/m1/s1 > C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C3C=C(OC)C(O)=C(OC)C=3)O2)C(=O)C2C(O)=CC(O)=CC=2O1 > - > - > - > - > - > - > 178336203 > - > - > - > - > - > 33090 > - $$$$