LMPK12010446 LIPID_MAPS_STRUCTURE_DATABASE 56 61 0 0 0 999 V2000 -1.5891 8.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 7.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 7.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 7.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 8.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 9.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 7.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 7.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 8.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 9.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 9.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 9.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 10.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 11.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 10.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 9.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 11.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 6.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 7.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 2.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 2.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 2.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 2.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 7.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 4.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 3.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 4.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 6.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 5.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 4.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 8.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 7.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 5.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 5.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 3.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 6.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 7.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 6.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2026 5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 5.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 7.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 8.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 7.9349 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 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 21 31 2 0 0 0 0 41 36 1 0 0 0 36 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 19 1 1 0 0 38 33 1 6 0 0 39 34 1 1 0 0 40 35 1 6 0 0 42 32 1 0 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 20 1 1 0 0 49 43 1 6 0 0 50 44 1 1 0 0 51 45 1 6 0 0 47 21 1 0 0 0 0 32 54 1 0 0 0 54 55 2 0 0 0 54 56 1 0 0 0 M CHG 1 10 1 M END > LMPK12010446 > Pelargonidin 3-(6''-p-coumarylglucoside)-5-(6'''-acetylglucoside) > 3,5,7,4'-Tetrahydroxyflavylium 3-(6''-p-coumarylglucoside)-5- (6'''-acetylglucoside) > C38H39O18 > 783.21 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > NRMCGRZJALTCIN-UGSGSFAZSA-O > InChI=1S/C38H38O18/c1-17(39)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-22(42)12-24-23(25)14-26(36(52-24)19-5-9-21(41)10-6-19)54-38-35(49)33(47)31(45)28(56-38)16-51-29(43)11-4-18-2-7-20(40)8-3-18/h2-14,27-28,30-35,37-38,44-49H,15-16H2,1H3,(H2-,40,41,42,43)/p+1/t27-,28-,30-,31-,32+,33+,34-,35-,37-,38-/m1/s1 > C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)=C1 > - > - > - > - > - > - > 44257044 > - > - > - > - > - > 33090; 82025 > - $$$$