LMPK12010076 LIPID_MAPS_STRUCTURE_DATABASE 66 72 0 0 0 999 V2000 7.3524 -4.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3524 -5.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2397 -6.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1271 -5.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1271 -4.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2397 -4.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0145 -6.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9017 -5.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9017 -4.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0145 -4.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8663 -4.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7535 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6408 -4.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6408 -3.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7535 -2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8663 -3.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4358 -2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 -4.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2397 -7.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7093 -6.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1933 -11.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7219 -12.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1701 -11.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6585 -12.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6353 -12.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -11.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0985 -11.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 -12.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0985 -13.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -13.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -12.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5192 -7.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6905 -9.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0815 -10.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0166 -7.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5585 -10.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8234 -7.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7147 -7.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7993 -8.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9947 -9.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1036 -8.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2989 -9.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2295 -6.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9262 -7.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9097 -9.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3606 -8.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1227 -10.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3662 -7.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2213 -7.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0710 -7.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0627 -8.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2076 -9.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1996 -10.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8845 -9.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 -9.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -8.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 -6.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -7.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 -7.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1380 -8.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -8.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 -8.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -7.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -6.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5932 -14.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -14.0243 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 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 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 36 42 1 0 0 0 41 35 1 0 0 0 35 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 41 42 1 1 0 0 38 32 1 6 0 0 39 33 1 1 0 0 40 34 1 6 0 0 47 53 1 0 0 0 52 46 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 1 0 0 48 32 1 1 0 0 49 43 1 6 0 0 50 44 1 1 0 0 51 45 1 6 0 0 21 36 1 0 0 0 0 58 64 1 0 0 0 63 57 1 0 0 0 57 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 1 0 0 59 19 1 1 0 0 60 54 1 6 0 0 61 55 1 1 0 0 62 56 1 6 0 0 37 20 1 1 0 0 29 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 10 1 M END > LMPK12010076 > Pelargonidin 3-O-[6-O-(E)-feruloyl-2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) > 3,5,7,4'-Tetrahydroxyflavylium 3-(6-ferulyl-2-glucosylglucoside)-5-glucoside > C43H49O23 > 933.27 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > IBQMSPNJNBDIEA-FRWPPZSRSA-O > InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1 > C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(OC)C(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1 > - > - > - > - > - > - > 44256681 > - > - > - > - > - > 33090; 3726 > - $$$$