LMPK12010026 LIPID_MAPS_STRUCTURE_DATABASE 53 58 0 0 0 999 V2000 10.5084 12.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5084 11.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 10.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2332 11.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2332 12.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 12.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0954 10.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9578 11.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9578 12.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0954 12.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8198 12.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6986 12.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5776 12.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5776 13.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6986 14.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8198 13.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4561 14.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6465 12.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 9.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8514 10.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3565 7.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6236 6.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 7.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6446 9.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1600 8.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5068 9.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4998 8.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6304 7.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7738 8.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7809 9.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 9.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6513 9.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8109 7.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1728 6.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1109 8.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6290 6.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9323 9.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8322 9.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9108 8.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0919 7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1919 7.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3728 7.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6598 11.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6526 11.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6324 9.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1400 8.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6051 8.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6454 9.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1497 10.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1486 10.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6383 9.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1340 8.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6240 7.8419 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 25 31 1 0 0 0 30 24 1 0 0 0 24 26 1 0 0 0 26 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 1 0 0 26 19 1 1 0 0 27 21 1 6 0 0 28 22 1 1 0 0 29 23 1 6 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 37 20 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 M CHG 1 10 1 M END > LMPK12010026 > Rubrobrassicin > 3-[[2-O-(beta-D-Glucopyranosyl)-alpha-D-glucopyranosyl]oxy]-5-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium > C33H41O20 > 757.22 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > Pelargonidin-3-sophoroside-5-glucoside > XPMFXZDODDEKIK-FEFFISETSA-O > InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/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](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1 > - > - > - > - > - > - > 15126305 > - > - > - > - > - > 33090; 32072 > - $$$$