LMPK12010057 LIPID_MAPS_STRUCTURE_DATABASE 77 84 0 0 0 999 V2000 6.2961 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1871 -2.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 -1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1871 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9691 -2.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 -1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9691 0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7510 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6591 -0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5672 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5672 1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6591 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7510 1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 0.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4753 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1889 -2.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8178 -2.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0086 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 -5.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 -4.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 -2.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -3.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 -3.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -4.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3590 -4.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -3.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -2.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6384 -4.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2057 -5.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9344 -4.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4558 -2.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7736 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5862 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5030 -3.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2890 -4.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1533 -3.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2368 -2.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1012 -2.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9230 -3.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0307 -4.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7571 -2.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7294 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7764 -1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7636 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5684 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3860 -0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3989 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5940 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1891 0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9394 -5.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4738 -7.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6812 -6.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9755 -4.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -4.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0431 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3076 -6.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4115 -5.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -4.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5689 -6.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0868 -7.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6616 -6.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2078 -7.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2980 -7.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7685 -8.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7096 -8.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1805 -7.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7096 -7.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7685 -7.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1209 -7.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1951 -6.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1495 -9.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1388 -6.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9185 -9.6544 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 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 6 0 0 38 32 1 1 0 0 39 33 1 6 0 0 40 34 1 1 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 50 53 1 0 0 0 0 36 43 1 0 0 0 0 62 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 59 54 1 6 0 0 60 55 1 1 0 0 61 56 1 6 0 0 58 32 1 1 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 67 1 0 0 0 0 70 73 1 0 0 0 0 69 75 1 0 0 0 0 71 74 1 0 0 0 0 74 76 1 0 0 0 0 75 77 1 0 0 0 0 54 63 1 0 0 0 0 37 20 1 6 0 0 M CHG 1 10 1 M END > LMPK12010057 > > Pelargonidin 3-(6''-p-coumaryl-2'''-sinapylsambubioside)-5-glucoside > C52H55O25 > 1079.30 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > ZKQFCYOZUXCXSM-JKXZSVHKSA-O > InChI=1S/C52H54O25/c1-67-33-15-24(16-34(68-2)41(33)61)6-14-39(59)76-48-40(60)30(57)21-70-51(48)77-49-45(65)43(63)37(22-69-38(58)13-5-23-3-9-26(54)10-4-23)75-52(49)73-35-19-29-31(71-47(35)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)44(64)42(62)36(20-53)74-50/h3-19,30,36-37,40,42-46,48-53,57,60,62-66H,20-22H2,1-2H3,(H3-,54,55,56,58,59,61)/p+1/t30-,36-,37-,40+,42-,43-,44+,45+,46-,48-,49-,50-,51+,52-/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](OC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)CO4)[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](O)[C@@H](CO)O2)=C1 > - > - > - > - > - > - > 44256662 > - > - > - > - > - > 33090 > - $$$$