LMPK12010411 LIPID_MAPS_STRUCTURE_DATABASE 50 54 0 0 0 999 V2000 11.0719 10.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9883 11.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9883 12.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 12.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1554 12.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1554 11.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9049 10.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8213 11.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8213 12.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9049 12.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6943 12.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5705 12.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4467 12.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4467 13.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5705 14.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6943 13.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2744 14.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 12.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 10.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6789 10.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5705 15.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2301 12.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8815 12.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2946 15.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4530 11.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2129 10.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1959 8.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5516 9.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3796 7.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5575 10.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4445 10.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3260 10.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3173 9.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4303 8.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4218 7.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0224 8.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2552 7.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 8.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2550 10.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 9.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1415 9.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1415 8.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2550 8.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3743 8.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3743 9.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 10.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0055 7.0494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1046 7.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9660 7.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0055 6.0574 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 2 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 3 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 5 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 29 35 1 0 0 0 34 28 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 1 0 0 30 20 1 1 0 0 31 25 1 6 0 0 32 26 1 1 0 0 33 27 1 6 0 0 40 46 1 0 0 0 45 39 1 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 1 0 0 42 36 1 6 0 0 43 37 1 1 0 0 44 38 1 6 0 0 47 48 2 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 36 47 1 0 0 0 0 41 19 1 1 0 0 M CHG 1 10 1 M END > LMPK12010411 > Malvidin 3-glucoside-5-(2''-sulfatoglucoside) > 3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavylium 3-glucoside-5- (2"-sulfatoglucoside) > C29H35O20S > 735.14 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > WIVYCQCHGSRGGN-ZWDNEDEWSA-O > InChI=1S/C29H34O20S/c1-42-15-3-10(4-16(43-2)20(15)33)26-17(46-28-25(38)23(36)21(34)18(8-30)47-28)7-12-13(44-26)5-11(32)6-14(12)45-29-27(49-50(39,40)41)24(37)22(35)19(9-31)48-29/h3-7,18-19,21-25,27-31,34-38H,8-9H2,1-2H3,(H2-,32,33,39,40,41)/p+1/t18-,19-,21-,22-,23+,24+,25-,27-,28-,29-/m1/s1 > C1(O[C@H]2[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC1=2 > - > - > - > - > - > - > 178335905 > - > - > - > - > - > 33090; 58942 > - $$$$