LMPK12010384 LIPID_MAPS_STRUCTURE_DATABASE 47 51 0 0 0 999 V2000 7.6436 15.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6436 14.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5547 14.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4659 14.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4659 15.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5547 16.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3772 14.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2883 14.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2883 15.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3772 16.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1992 16.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1280 15.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0565 16.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0565 17.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1280 17.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1992 17.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 16.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6881 17.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5547 13.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9891 14.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5283 9.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4674 9.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9742 8.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1309 8.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6301 7.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6286 7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1279 8.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6288 9.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6301 9.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1744 8.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9903 9.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7676 15.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1280 18.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5309 16.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9937 19.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6203 12.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4317 10.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6148 10.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9846 12.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0691 10.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8963 13.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7119 12.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6160 11.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7076 11.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8920 11.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9835 11.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0300 8.4557 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 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 40 46 1 0 0 0 45 39 1 0 0 0 39 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 0 0 0 45 46 1 1 0 0 41 20 1 1 0 0 42 36 1 6 0 0 43 37 1 1 0 0 44 38 1 6 0 0 21 47 2 0 0 0 21 40 1 0 0 0 M CHG 1 10 1 M END > LMPK12010384 > > Malvidin 3-(6''-p-caffeyglucoside) > C32H31O15 > 655.17 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > LIEHUFTYLLDHTI-KWNZYCHBSA-O > InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=C(O)C(O)=CC=4)O3)=CC=2C(O)=C1 > - > - > 131452 > - > - > - > 118797967 > - > - > - > - > - > 33090 > - $$$$