LMPK12010079 LIPID_MAPS_STRUCTURE_DATABASE 79 86 0 0 0 999 V2000 11.9492 16.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9492 15.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8147 14.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6802 15.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6802 16.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8147 16.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5456 16.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 16.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2181 16.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2181 15.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 14.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4111 16.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2765 16.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2765 17.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4111 18.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5456 17.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1420 18.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3529 16.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 13.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5456 14.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2259 11.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2326 11.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 13.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5192 14.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9940 14.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0894 13.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6606 12.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6614 12.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0963 13.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5251 14.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 15.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7893 13.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1053 11.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1402 10.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1774 13.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6869 11.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1642 13.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8067 13.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4627 12.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4802 11.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8376 12.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8550 12.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1707 10.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1713 10.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6704 9.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6717 9.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6723 9.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1726 10.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 10.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 9.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 8.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1726 8.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 9.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 8.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 7.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6729 13.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1956 12.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8328 10.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3701 11.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8139 9.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5497 12.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4915 12.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2538 12.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0724 11.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1307 10.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9492 9.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3858 14.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0440 15.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3699 14.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0124 15.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9965 15.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3384 14.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3226 13.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9649 14.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6231 15.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6389 15.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9491 14.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2655 16.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9237 17.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 2 1 0 0 0 0 7 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 7 1 0 0 0 0 14 17 1 0 0 0 0 11 19 1 0 0 0 0 9 18 1 0 0 0 0 4 20 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 1 0 0 38 32 1 6 0 0 39 33 1 1 0 0 40 34 1 6 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 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 51 54 1 0 0 0 0 54 55 1 0 0 0 0 36 43 1 0 0 0 0 60 66 1 0 0 0 65 59 1 0 0 0 59 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 0 0 0 65 66 1 1 0 0 61 32 1 1 0 0 62 56 1 6 0 0 63 57 1 1 0 0 64 58 1 6 0 0 67 68 2 0 0 0 0 67 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 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 71 1 0 0 0 0 74 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 56 67 1 0 0 0 0 37 20 1 1 0 0 M CHG 1 6 1 M END > LMPK12010079 > > Pelargonidin 3-O-[2-O-(2-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) > C53H57O26 > 1109.31 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > LZPCMSSPGICVAG-RJPLGMEXSA-O > InChI=1S/C53H56O26/c1-69-33-15-23(3-11-29(33)58)5-13-39(60)71-22-38-43(64)46(67)50(79-53-49(45(66)42(63)37(21-55)76-53)78-40(61)14-6-24-4-12-30(59)34(16-24)70-2)52(77-38)74-35-19-28-31(72-48(35)25-7-9-26(56)10-8-25)17-27(57)18-32(28)73-51-47(68)44(65)41(62)36(20-54)75-51/h3-19,36-38,41-47,49-55,62-68H,20-22H2,1-2H3,(H3-,56,57,58,59,60,61)/p+1/t36-,37-,38-,41-,42-,43-,44+,45+,46+,47-,49-,50-,51-,52-,53+/m1/s1 > C12C=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=1C=C(O[C@H]1[C@H](O[C@H]3[C@H](OC(/C=C/C4C=C(OC)C(O)=CC=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C3C=C(OC)C(O)=CC=3)O1)C(C1C=CC(O)=CC=1)=[O+]2 > - > - > - > - > - > - > 44256684 > - > - > - > - > - > 33090; 3726 > - $$$$