LMPK12010199 LIPID_MAPS_STRUCTURE_DATABASE 78 85 0 0 0 999 V2000 11.9618 12.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2522 12.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5582 16.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0813 17.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4983 16.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0655 17.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0657 17.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6419 16.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6439 16.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0698 17.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4923 18.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4903 18.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0702 17.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9183 19.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2215 15.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3750 12.3892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5117 11.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8020 10.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8020 9.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9317 9.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9317 7.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8020 7.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6706 7.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6706 9.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8020 6.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3423 20.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7974 15.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3629 17.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3629 16.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2117 16.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0588 16.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0588 17.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2117 18.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9073 16.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7545 16.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7545 17.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9073 18.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6046 18.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4548 17.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3036 18.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3036 19.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4548 19.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6046 19.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5129 18.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6046 16.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4548 20.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1538 19.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2117 15.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5068 13.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5133 13.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2295 14.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5704 16.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 16.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2174 15.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8650 14.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8655 14.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2239 14.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 15.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 16.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0237 15.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4867 13.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5339 12.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3574 15.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3378 15.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0474 14.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7770 13.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8007 13.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0911 14.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1147 14.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6879 16.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5142 15.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6733 13.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0179 13.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9354 14.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7674 15.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6822 14.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7617 13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9296 13.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 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 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 1 0 0 0 0 2 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 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 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 31 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 32 37 1 0 0 0 0 36 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 42 1 0 0 0 0 42 43 2 0 0 0 0 38 43 1 0 0 0 0 28 44 1 0 0 0 0 35 45 1 0 0 0 0 42 46 1 0 0 0 0 41 47 1 0 0 0 0 30 48 1 0 0 0 0 53 59 1 0 0 0 58 52 1 0 0 0 52 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 1 0 0 54 48 1 1 0 0 55 49 1 6 0 0 56 50 1 1 0 0 57 51 1 6 0 0 68 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 0 0 0 67 68 1 0 0 0 68 69 1 1 0 0 64 45 1 1 0 0 65 60 1 6 0 0 66 61 1 1 0 0 67 62 1 6 0 0 78 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 0 0 0 77 78 1 0 0 0 74 60 1 1 0 0 75 70 1 6 0 0 76 71 1 1 0 0 77 72 1 6 0 0 1 69 1 0 0 0 70 3 1 0 0 0 0 M CHG 1 37 1 M END > LMPK12010199 > > Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-coumaroyl) glucoside] 5-O-glucoside > C52H55O26 > 1095.30 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > ABJDYMVXHLYTHZ-JKXZSVHKSA-O > InChI=1S/C52H54O26/c1-68-33-13-23(14-34(69-2)41(33)62)6-12-39(60)77-48-40(61)30(58)20-71-51(48)78-49-45(66)43(64)37(21-70-38(59)11-5-22-3-8-25(54)9-4-22)76-52(49)74-35-18-27-31(72-47(35)24-7-10-28(56)29(57)15-24)16-26(55)17-32(27)73-50-46(67)44(65)42(63)36(19-53)75-50/h3-18,30,36-37,40,42-46,48-53,58,61,63-67H,19-21H2,1-2H3,(H4-,54,55,56,57,59,60,62)/p+1/t30-,36-,37-,40+,42-,43-,44+,45+,46-,48-,49-,50-,51+,52-/m1/s1 > O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](OC(/C=C/C3C=C(OC)C(O)=C(OC)C=3)=O)[C@@H](O)[C@H](O)CO2)[C@H](OC2C(C3C=C(O)C(O)=CC=3)=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=2)O1)C(/C=C/C1C=CC(O)=CC=1)=O > - > - > - > - > - > - > 178335826 > - > - > - > - > - > 33090; 3702 > 15807784 $$$$