LMPK12110550 LIPID_MAPS_STRUCTURE_DATABASE 55 60 0 0 0 999 V2000 3.1277 25.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 24.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 23.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 24.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 25.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 25.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 23.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 24.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 25.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 25.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 22.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 25.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 22.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 26.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0955 25.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1155 26.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1155 27.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0955 27.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 27.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1351 27.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1351 25.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 22.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 21.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 22.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 24.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 23.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 23.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 22.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 22.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 22.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 23.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 24.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7564 19.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4313 21.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 22.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8256 22.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4603 21.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1227 20.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 20.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 21.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 20.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6492 21.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 20.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 21.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5602 29.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4900 28.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9908 26.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3522 26.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5621 25.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0980 27.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8106 28.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7775 27.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0278 26.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3152 26.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5656 25.3224 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 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 1 12 1 0 0 0 0 3 13 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 14 9 1 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 26 32 1 0 0 0 31 25 1 0 0 0 25 27 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 1 0 0 28 22 1 6 0 0 29 23 1 1 0 0 30 24 1 6 0 0 27 2 1 1 0 0 38 33 1 0 0 0 0 37 34 1 0 0 0 0 35 40 1 0 0 0 0 36 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 2 0 0 0 0 39 38 1 0 0 0 0 40 39 2 0 0 0 0 41 40 1 0 0 0 0 42 41 2 0 0 0 0 44 42 1 0 0 0 0 44 43 2 0 0 0 0 22 44 1 0 0 0 0 49 55 1 0 0 0 54 48 1 0 0 0 48 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 0 0 0 54 55 1 1 0 0 50 20 1 1 0 0 51 45 1 6 0 0 52 46 1 1 0 0 53 47 1 6 0 0 M END > LMPK12110550 > Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate > > C36H36O19 > 772.19 > Polyketides [PK] > Flavonoids [PK12] > Flavones and Flavonols [PK1211] > - > > QWGBDMJTBSBVRW-FQFJNJAPSA-N > InChI=1S/C36H36O19/c37-11-23-29(46)32(49)35(55-25(44)6-2-13-1-4-15(39)16(40)7-13)34(52-23)27-19(43)10-22-26(30(27)47)18(42)9-21(51-22)14-3-5-20(17(41)8-14)53-36-33(50)31(48)28(45)24(12-38)54-36/h1-10,23-24,28-29,31-41,43,45-50H,11-12H2/b6-2+/t23-,24-,28-,29-,31+,32+,33-,34+,35-,36-/m1/s1 > C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)[C@@H](O)[C@H](O)[C@@H](CO)O1 > - > - > - > - > - > - > 44257987 > - > - > - > - > - > 33090 > - $$$$