LMPK12010412 LIPID_MAPS_STRUCTURE_DATABASE 56 60 0 0 0 999 V2000 12.9474 10.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8723 11.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8723 12.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9474 13.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0227 12.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0227 11.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7970 10.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7221 11.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7221 12.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7970 13.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6030 13.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4872 12.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3712 13.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3712 14.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4872 14.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6030 14.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2063 14.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2661 12.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9474 10.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5874 10.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4872 15.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1617 12.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8007 12.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2817 15.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3722 11.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1425 10.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1255 8.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4654 9.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3043 7.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4713 10.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3636 10.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2503 10.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2416 9.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3493 8.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3408 7.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9597 8.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1820 7.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4097 8.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1818 10.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6273 9.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0736 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0736 8.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1818 8.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2959 8.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2959 9.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4097 10.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 10.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 9.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 10.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 10.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 9.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 10.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9117 7.0912 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0028 7.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8813 7.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9117 6.0903 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 13 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 29 35 1 0 0 0 34 28 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 1 0 0 30 20 1 1 0 0 31 25 1 6 0 0 32 26 1 1 0 0 33 27 1 6 0 0 40 46 1 0 0 0 45 39 1 0 0 0 39 41 1 0 0 0 41 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 1 0 0 42 36 1 6 0 0 43 37 1 1 0 0 44 38 1 6 0 0 47 48 1 0 0 0 0 48 50 1 0 0 0 0 47 49 2 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 40 47 1 0 0 0 0 53 54 2 0 0 0 0 53 55 2 0 0 0 0 53 56 1 0 0 0 0 36 53 1 0 0 0 0 41 19 1 1 0 0 M CHG 1 10 1 M END > LMPK12010412 > Malvidin 3-glucoside-5-(6'''-malonyl-2'''-sulfatoglucoside) > 3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavylium 3-glucoside-5-(6"'-malonyl-2"'-sulfatoglucoside) > C32H37O23S > 821.14 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > MFGOCOAPGVWNGS-CBCMAXNRSA-O > InChI=1S/C32H36O23S/c1-47-16-3-11(4-17(48-2)23(16)38)29-18(52-31-28(43)26(41)24(39)19(9-33)53-31)7-13-14(50-29)5-12(34)6-15(13)51-32-30(55-56(44,45)46)27(42)25(40)20(54-32)10-49-22(37)8-21(35)36/h3-7,19-20,24-28,30-33,39-43H,8-10H2,1-2H3,(H3-,34,35,36,38,44,45,46)/p+1/t19-,20-,24-,25-,26+,27+,28-,30-,31-,32-/m1/s1 > C1(O[C@H]2[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=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)O3)=CC1=2 > - > - > - > - > - > - > 101676238 > - > - > - > - > - > 33090; 58942 > - $$$$