LMPK12010105 LIPID_MAPS_STRUCTURE_DATABASE 67 73 0 0 0 999 V2000 12.9161 15.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9161 14.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8386 13.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7615 14.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7615 15.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8386 16.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6842 13.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6068 14.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6068 15.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6842 16.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5293 16.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4697 15.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4102 16.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4102 17.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4697 17.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5293 17.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9937 16.0404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1923 17.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8386 12.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4585 13.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4714 18.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2160 12.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2160 12.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3035 11.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 12.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 11.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 11.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 11.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 10.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 10.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 10.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 10.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 9.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 12.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 11.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 8.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5518 12.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7336 10.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8093 10.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0681 12.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4539 10.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0347 12.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5898 12.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1783 11.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2165 11.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6613 11.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6992 11.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3118 12.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8895 11.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7053 9.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2497 10.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3396 11.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2195 11.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0097 11.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9173 10.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0375 10.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9398 8.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 8.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7119 9.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8375 11.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3489 11.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5197 10.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2626 9.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3233 9.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6464 10.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9033 11.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2263 11.7105 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 15 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 29 32 1 0 0 0 0 28 34 1 0 0 0 0 30 33 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 41 47 1 0 0 0 46 40 1 0 0 0 40 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 0 0 0 46 47 1 1 0 0 43 37 1 6 0 0 44 38 1 1 0 0 45 39 1 1 0 0 56 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 0 0 0 55 56 1 0 0 0 52 37 1 1 0 0 53 48 1 6 0 0 54 49 1 1 0 0 55 50 1 6 0 0 61 67 1 0 0 0 66 60 1 0 0 0 60 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 0 0 0 66 67 1 1 0 0 62 41 1 1 0 0 63 57 1 6 0 0 64 58 1 1 0 0 65 59 1 6 0 0 42 20 1 1 0 0 61 22 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010105 > Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] > 3,5,7,3',4'-Pentahydroxyflavylium 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] > C43H49O24 > 949.26 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > LWQKGKRDBZVYNE-DBWHLQOESA-O > InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)51)3-6-30(49)60-14-28-33(52)35(54)38(57)41(65-28)62-15-29-34(53)36(55)40(67-42-37(56)31(50)23(48)13-61-42)43(66-29)64-27-12-19-21(46)10-18(44)11-24(19)63-39(27)17-4-5-20(45)22(47)9-17/h3-12,23,28-29,31,33-38,40-43,48,50,52-57H,13-15H2,1-2H3,(H4-,44,45,46,47,49,51)/p+1/t23-,28-,29-,31+,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)O4)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 71587512 > - > - > - > - > - > 33090; 4039 > - $$$$