LMPK12010400 LIPID_MAPS_STRUCTURE_DATABASE 68 73 0 0 0 999 V2000 10.6123 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5280 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5280 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6123 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6966 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6966 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4435 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3593 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3593 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4435 0.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2317 0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1070 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9822 0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9822 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1070 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2317 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8914 1.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9475 0.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6123 -2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3740 -1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1292 2.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8487 3.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9360 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7925 0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 -4.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 -3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 -3.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 -4.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -4.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 -3.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4447 -2.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1507 -4.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7870 -5.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0445 -3.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2410 -6.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7275 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7627 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1154 -4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4336 -4.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3983 -4.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7163 -5.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1173 -8.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8973 -10.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8062 -9.8154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5828 -7.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6337 -7.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0717 -8.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4591 -9.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4137 -8.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9756 -8.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9301 -7.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1427 -4.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6433 -6.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 -5.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 -3.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8652 -3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1304 -4.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -5.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3658 -4.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1006 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9728 -9.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9728 -8.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2148 -9.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5463 -9.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9265 -9.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5463 -8.5289 0.0000 O 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 2 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 3 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 5 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 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 37 20 1 1 0 0 38 32 1 6 0 0 39 33 1 1 0 0 40 34 1 6 0 0 51 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 6 0 0 47 36 1 1 0 0 48 43 1 6 0 0 49 44 1 6 0 0 50 45 1 1 0 0 61 56 1 0 0 0 56 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 1 0 0 57 19 1 1 0 0 58 53 1 6 0 0 59 54 1 1 0 0 60 55 1 6 0 0 25 62 1 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 45 63 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010400 > > Malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside)-5-O-(6-O-malonyl-beta-glucopyranoside) > C41H49O27 > 973.25 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > DKMCQLLKQIUMOU-UUVRUKEOSA-O > InChI=1S/C41H48O27/c1-13-37(68-27(48)10-25(45)46)33(54)36(57)39(62-13)61-12-23-30(51)32(53)35(56)41(67-23)65-21-8-16-17(63-38(21)14-4-19(58-2)28(49)20(5-14)59-3)6-15(42)7-18(16)64-40-34(55)31(52)29(50)22(66-40)11-60-26(47)9-24(43)44/h4-8,13,22-23,29-37,39-41,50-57H,9-12H2,1-3H3,(H3-,42,43,44,45,46,49)/p+1/t13-,22+,23+,29+,30+,31-,32-,33-,34+,35+,36+,37-,39+,40+,41+/m0/s1 > C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O2)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(CC(=O)O)=O)[C@H](C)O4)O3)=CC1=2 > - > - > - > - > - > - > 101740988 > - > - > - > - > - > 33090; 519208 > - $$$$