LMPK12010245 LIPID_MAPS_STRUCTURE_DATABASE 45 49 0 0 0 999 V2000 7.5038 15.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 14.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4065 13.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 14.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 15.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4065 15.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2122 13.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1149 14.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1149 15.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2122 15.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0174 15.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9376 15.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8576 15.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8576 16.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9376 17.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0174 16.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6013 15.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6422 17.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4065 12.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9412 13.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0836 8.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7125 7.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1851 8.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 7.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3248 8.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 7.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 7.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 8.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 9.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 9.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 8.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 6.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9376 17.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6317 18.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6336 12.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6196 10.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9158 9.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0808 11.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 9.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9355 12.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7817 11.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7734 10.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9215 10.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0753 10.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2234 10.5006 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 23 24 2 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 25 1 0 0 0 0 28 31 1 0 0 0 0 27 32 1 0 0 0 0 15 33 1 0 0 0 0 33 34 1 0 0 0 0 39 45 1 0 0 0 44 38 1 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 1 0 0 40 20 1 1 0 0 41 35 1 6 0 0 42 36 1 1 0 0 43 37 1 6 0 0 39 21 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010245 > > Peonidin 3-(6''-caffeylgucoside) > C31H29O14 > 625.16 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > HAJIFDLIYRCSKS-GVFKUQRYSA-O > InChI=1S/C31H28O14/c1-41-23-9-15(4-6-19(23)34)30-24(12-17-20(35)10-16(32)11-22(17)43-30)44-31-29(40)28(39)27(38)25(45-31)13-42-26(37)7-3-14-2-5-18(33)21(36)8-14/h2-12,25,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t25-,27-,28+,29-,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(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 11388006 > - > - > - > - > - > 33090; 29760 > - $$$$