LMPK12010193 LIPID_MAPS_STRUCTURE_DATABASE 95103 0 0 0 999 V2000 9.8637 17.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 16.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7380 15.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6125 16.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6125 17.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7380 17.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4870 15.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3616 16.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3616 17.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4870 17.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2361 17.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1104 17.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9850 17.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9850 18.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1104 19.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2361 18.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8594 19.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9891 17.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7396 14.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2361 15.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8594 17.0791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0013 15.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0716 15.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0206 15.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7941 15.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6188 14.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3922 13.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3411 13.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5164 14.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7429 15.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4653 15.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6406 16.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1146 13.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2169 12.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2681 12.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9694 11.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9694 10.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0950 11.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8439 9.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8439 8.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9694 8.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9694 7.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8439 6.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7185 7.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7185 8.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8439 5.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 14.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 15.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 16.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 17.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 16.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 14.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1575 4.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2158 3.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9655 5.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2454 6.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7266 6.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8756 5.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5324 4.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5588 4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9339 5.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2771 6.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6520 7.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7844 12.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0790 11.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3789 12.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 14.5609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 13.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9343 14.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9343 13.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 12.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 13.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 14.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3789 14.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6400 14.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1169 12.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2150 11.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0431 14.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7453 12.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 14.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6891 13.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4257 12.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 12.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7836 13.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8327 13.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2609 15.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0395 14.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1945 12.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6083 12.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5280 13.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3382 14.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2293 13.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3067 12.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4963 12.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8542 16.8173 0.0000 O 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 10 5 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 8 9 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 9 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 13 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 2 0 0 0 0 25 24 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 29 31 1 0 0 0 0 31 32 1 0 0 0 0 28 33 1 0 0 0 0 27 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 40 1 0 0 0 0 43 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 47 52 2 0 0 0 0 57 63 1 0 0 0 62 56 1 0 0 0 56 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 62 63 1 1 0 0 58 46 1 1 0 0 59 53 1 6 0 0 60 54 1 1 0 0 61 55 1 6 0 0 68 74 1 0 0 0 73 67 1 0 0 0 67 69 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 73 74 1 1 0 0 70 64 1 6 0 0 71 65 1 1 0 0 72 66 1 6 0 0 69 70 1 0 0 0 69 19 1 1 0 0 47 68 1 0 0 0 0 79 85 1 0 0 0 84 78 1 0 0 0 78 80 1 0 0 0 80 81 1 0 0 0 81 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 84 85 1 1 0 0 81 75 1 6 0 0 82 76 1 1 0 0 83 77 1 6 0 0 94 89 1 0 0 0 89 90 1 0 0 0 90 91 1 0 0 0 91 92 1 0 0 0 92 93 1 0 0 0 93 94 1 0 0 0 90 75 1 1 0 0 91 86 1 6 0 0 92 87 1 1 0 0 93 88 1 6 0 0 79 36 1 0 0 0 0 80 20 1 1 0 0 22 95 2 0 0 0 22 86 1 0 0 0 M CHG 1 10 1 M END > LMPK12010193 > Cyanidin 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside] > 3,5,7,3',4'-Pentahydroxyflavylium 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside] > C61H67O34 > 1343.35 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > QRNIDVBVORPNBX-YYZQHOFDSA-O > InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,66,72,74-81H,19-23H2,1-2H3,(H4-,63,64,65,67,68,70,73)/p+1/b11-5+/t32-,38-,39-,40-,45+,47-,48-,49-,50+,51+,52+,53-,54-,56-,57-,58-,59-,60+,61-/m1/s1 > C1(O)=CC2[O+]=C(C3C=CC(O)=C(O)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](OC(=O)/C=C/C5C=C(OC)C(O)=C(OC)C=5)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O2)=C1 > - > - > 72696 > - > - > - > 71296189 > - > - > - > - > - > 33090; 3702 > 11830144 $$$$