LMPK12010249 LIPID_MAPS_STRUCTURE_DATABASE 50 54 0 0 0 999 V2000 9.5799 10.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5799 9.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5035 9.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4270 9.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4270 10.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5035 11.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3507 9.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2742 9.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2742 10.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3507 11.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1977 11.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1387 10.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0801 11.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0801 12.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1387 13.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1977 12.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6566 11.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8799 13.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5035 8.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3383 9.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8544 5.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8523 4.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5779 6.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3445 5.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1316 13.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8025 14.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0025 5.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3445 4.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8311 6.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3163 5.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 5.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8248 7.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 6.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7487 7.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9125 6.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 6.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 6.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0702 7.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1516 7.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9563 10.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7318 9.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8864 7.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3050 7.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2170 6.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2247 8.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0335 9.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9229 8.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0001 7.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1912 7.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2685 6.4428 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 15 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 33 39 1 0 0 0 38 32 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 1 0 0 34 19 1 1 0 0 35 29 1 6 0 0 36 30 1 1 0 0 37 31 1 6 0 0 44 50 1 0 0 0 49 43 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 1 0 0 45 20 1 1 0 0 46 40 1 6 0 0 47 41 1 1 0 0 48 42 1 6 0 0 44 21 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010249 > Peonidin 3-(6'-malonylglucoside)-5-glucoside > 2-(4-Hydroxy-3-methoxyphenyl)-3-[6-O-(3-hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyloxy]-5-(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium > C31H35O19 > 711.18 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > AEMHVTCADJQUIP-UPJXQTEWSA-O > InChI=1S/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1 > - > - > - > - > - > - > 101268578 > - > - > - > - > - > 33090; 4136 > - $$$$