LMPK12010078 LIPID_MAPS_STRUCTURE_DATABASE 77 84 0 0 0 999 V2000 10.3087 16.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3087 15.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1976 15.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0867 15.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0867 16.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1976 17.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9756 15.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8645 15.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8645 16.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9756 17.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8307 17.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7196 16.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6087 17.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6087 18.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7196 18.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8307 18.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4052 18.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5871 17.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1976 14.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6735 15.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4039 10.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9336 9.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3789 10.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8664 9.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8412 9.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3280 10.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3016 10.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 9.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3016 8.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3280 8.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 9.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3999 11.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0256 11.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4097 11.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1445 10.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1543 10.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4284 10.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4370 10.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1713 9.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8971 8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8886 9.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1811 9.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4731 8.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5737 7.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2756 13.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1042 12.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3260 11.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6893 13.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8070 11.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5816 14.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3865 13.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2993 12.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4102 12.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6053 12.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7162 12.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4607 15.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2481 16.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8449 15.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9705 13.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1667 14.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2593 15.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1556 15.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9539 15.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8614 14.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6598 13.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6549 12.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3545 12.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3952 12.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 13.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6599 14.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 15.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2204 14.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 13.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 13.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2611 13.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6827 14.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 15.5783 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 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 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 28 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 49 55 1 0 0 0 54 48 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 1 0 0 51 45 1 6 0 0 52 46 1 1 0 0 53 47 1 6 0 0 64 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 0 0 0 63 64 1 0 0 0 64 65 1 1 0 0 60 45 1 1 0 0 61 56 1 6 0 0 62 57 1 1 0 0 63 58 1 6 0 0 21 49 1 0 0 0 0 65 66 1 0 0 0 32 66 1 0 0 0 71 77 1 0 0 0 76 70 1 0 0 0 70 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 1 0 0 72 19 1 1 0 0 73 67 1 6 0 0 74 68 1 1 0 0 75 69 1 6 0 0 50 20 1 1 0 0 M CHG 1 10 1 M END > LMPK12010078 > > Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) > C52H55O25 > 1079.30 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > XOXJWVANDYFNOK-NELIWPSSSA-O > InChI=1S/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)69-21-36-41(61)44(64)47(67)51(75-36)77-49-45(65)42(62)37(22-70-38(58)14-5-23-2-9-26(54)10-3-23)76-52(49)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(20-53)74-50/h2-19,35-37,40-47,49-53,60-67H,20-22H2,1H3,(H3-,54,55,56,57,58,59)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,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](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(OC)C(O)=CC=5)=O)O4)[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 > - > - > - > - > - > - > 5320452 > - > - > - > - > - > 33090; 3726 > - $$$$