LMPK12010392 LIPID_MAPS_STRUCTURE_DATABASE 69 74 0 0 0 999 V2000 12.2667 16.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2667 15.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1684 15.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0699 15.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0699 16.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1684 17.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9716 15.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8732 15.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8732 16.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9716 17.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7560 17.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6749 16.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5941 17.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5941 18.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6752 19.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7560 18.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3656 17.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4768 19.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1684 14.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4436 15.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3404 11.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3404 10.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0245 9.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4113 10.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9095 9.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7654 9.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2714 8.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2835 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7895 9.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2833 10.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2714 10.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8022 9.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2089 14.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 14.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2089 15.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3952 12.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7383 13.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2181 11.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 14.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3967 11.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4768 16.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6752 20.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 14.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 15.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5974 10.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6356 11.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3542 17.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4875 20.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9794 12.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1549 11.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5246 12.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4383 14.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8912 14.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2588 13.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1644 12.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2492 12.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4343 13.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5288 14.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7137 14.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3851 15.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7938 14.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2596 12.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8814 13.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 14.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1179 14.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8231 13.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5559 12.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5852 12.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3181 11.7815 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 1 0 0 0 0 22 23 2 0 0 0 0 22 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 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 29 32 1 0 0 0 0 33 34 1 0 0 0 0 34 39 1 0 0 0 0 33 35 2 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 2 0 0 0 0 40 45 1 0 0 0 0 40 46 2 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 53 59 1 0 0 0 58 52 1 0 0 0 52 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 1 0 0 54 19 1 1 0 0 55 49 1 6 0 0 56 50 1 1 0 0 57 51 1 6 0 0 51 36 1 0 0 0 0 53 33 1 0 0 0 0 68 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 1 0 0 64 20 1 1 0 0 65 60 1 6 0 0 66 61 1 1 0 0 67 62 1 6 0 0 69 21 1 0 0 0 M CHG 1 10 1 M END > LMPK12010392 > Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside > 3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavylium 3-(6"-p-coumarylglucoside)-5-dimalonylglucoside > C44H45O25 > 973.23 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > WLRHEJRFVKWTOH-OUOHEMENSA-O > InChI=1S/C44H44O25/c1-60-25-9-19(10-26(61-2)35(25)54)41-27(66-43-39(58)37(56)36(55)28(67-43)16-62-32(51)8-5-18-3-6-20(45)7-4-18)13-22-23(64-41)11-21(46)12-24(22)65-44-40(59)38(57)42(69-34(53)15-31(49)50)29(68-44)17-63-33(52)14-30(47)48/h3-13,28-29,36-40,42-44,55-59H,14-17H2,1-2H3,(H4-,45,46,47,48,49,50,51,54)/p+1/t28-,29-,36-,37+,38-,39-,40-,42-,43-,44-/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(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(CC(=O)O)=O)[C@@H](COC(=O)CC(=O)O)O2)=C1 > - > - > - > - > - > - > 101633887 > - > - > - > - > - > 33090; 4136 > - $$$$