LMPK12010061 LIPID_MAPS_STRUCTURE_DATABASE 85 92 0 0 0 999 V2000 6.9389 3.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9389 2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 3.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 3.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5651 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4406 2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4406 3.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5651 3.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3158 3.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2079 3.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1001 3.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1001 4.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2079 5.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3158 4.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 3.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9922 5.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3815 1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 -0.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 -0.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1953 1.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 0.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8755 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 0.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2052 -0.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7449 -1.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4432 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9907 1.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2679 0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1363 1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0545 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8268 -0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6760 0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7578 1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6073 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3971 0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5030 -0.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2167 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1720 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2005 1.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1704 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9612 2.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7819 3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8121 3.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0213 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5710 3.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5008 -1.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 -3.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2997 -2.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5713 -0.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4569 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6202 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8977 -2.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0172 -1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8540 -0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 2.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 1.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6406 4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3978 5.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3264 -2.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6938 -3.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3962 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9044 -3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2473 -3.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7633 -4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7956 -4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3115 -3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7957 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7633 -2.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3415 -3.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2899 -1.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2782 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2896 -5.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2779 -5.3776 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 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 6 0 0 38 32 1 1 0 0 39 33 1 6 0 0 40 34 1 1 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 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 36 43 1 0 0 0 0 62 57 1 0 0 0 57 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 59 54 1 6 0 0 60 55 1 1 0 0 61 56 1 6 0 0 58 32 1 1 0 0 37 20 1 6 0 0 25 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 63 66 2 0 0 0 65 67 2 0 0 0 65 68 1 0 0 0 51 69 1 0 0 0 69 70 1 0 0 0 71 72 2 0 0 0 71 73 1 0 0 0 73 74 2 0 0 0 74 75 1 0 0 0 75 76 2 0 0 0 76 77 1 0 0 0 77 78 2 0 0 0 78 79 1 0 0 0 79 80 2 0 0 0 80 75 1 0 0 0 78 81 1 0 0 0 79 82 1 0 0 0 82 83 1 0 0 0 54 71 1 0 0 0 77 84 1 0 0 0 84 85 1 0 0 0 M CHG 1 10 1 M END > LMPK12010061 > > Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside) > C56H59O29 > 1195.31 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > WSKHOVJTNDIIIP-KZUJSMBPSA-O > InChI=1S/C56H58O29/c1-73-34-14-24(4-11-30(34)59)5-12-41(63)76-22-39-47(69)49(71)53(85-55-52(44(66)31(60)21-78-55)84-42(64)13-6-25-15-35(74-2)45(67)36(16-25)75-3)56(83-39)81-37-19-29-32(79-51(37)26-7-9-27(57)10-8-26)17-28(58)18-33(29)80-54-50(72)48(70)46(68)38(82-54)23-77-43(65)20-40(61)62/h4-19,31,38-39,44,46-50,52-56,60,66,68-72H,20-23H2,1-3H3,(H4-,57,58,59,61,62,63,64,67)/p+1/t31-,38-,39-,44+,46-,47-,48+,49+,50-,52-,53-,54-,55+,56-/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](OC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(OC)C(O)=CC=4)=O)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 > - > - > - > - > - > - > 44256666 > - > - > - > - > - > 33090; 3724 > - $$$$