LMPK12010192 LIPID_MAPS_STRUCTURE_DATABASE 47 51 0 0 0 999 V2000 7.7075 14.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 13.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5877 13.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 13.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 14.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5877 15.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3476 13.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2278 13.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2278 14.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3476 15.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1072 15.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0044 14.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9013 15.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9013 16.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0044 17.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1072 16.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 15.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7980 17.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5877 12.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1924 13.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0044 18.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0578 11.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6378 10.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3806 11.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8900 13.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2267 12.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0133 12.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9293 11.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7219 11.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5932 11.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6773 12.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5488 13.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3611 9.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8837 8.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0763 8.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3812 11.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2900 10.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4575 9.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7160 9.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8125 9.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6451 10.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2077 12.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9208 11.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9018 12.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6150 11.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1696 13.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4754 13.5931 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 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 15 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 6 0 0 28 22 1 1 0 0 29 23 1 6 0 0 30 24 1 1 0 0 41 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 38 33 1 6 0 0 39 34 1 1 0 0 40 35 1 6 0 0 37 22 1 1 0 0 27 20 1 6 0 0 26 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 2 0 0 0 44 46 1 0 0 0 42 47 2 0 0 0 M CHG 1 10 1 M END > LMPK12010192 > > Cyanidin 3-(6''-malonylsambubioside) > C29H31O18 > 667.15 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > UHWGTKOMYAVSDE-SLZGZWHYSA-O > InChI=1S/C29H30O18/c30-11-4-14(32)12-6-18(26(44-17(12)5-11)10-1-2-13(31)15(33)3-10)45-29-27(47-28-25(41)22(38)16(34)8-43-28)24(40)23(39)19(46-29)9-42-21(37)7-20(35)36/h1-6,16,19,22-25,27-29,34,38-41H,7-9H2,(H4-,30,31,32,33,35,36)/p+1/t16-,19-,22+,23-,24+,25-,27-,28+,29-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 101992369 > - > - > - > - > - > 33090; 529701 > - $$$$