LMPK12010355 LIPID_MAPS_STRUCTURE_DATABASE 55 60 0 0 0 999 V2000 9.4962 10.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4963 9.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4133 8.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3308 9.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3307 10.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4133 11.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2481 8.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1653 9.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1653 10.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2481 11.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0822 11.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0170 10.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9521 11.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9522 12.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0170 12.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0822 12.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 11.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8348 12.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 7.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1769 8.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8867 10.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0170 13.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8378 13.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5849 6.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6593 5.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 7.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 8.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 9.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4530 7.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0387 6.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 6.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5276 7.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9419 8.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 9.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6662 10.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4168 9.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5825 7.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0436 7.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1667 5.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9579 8.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7489 9.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6259 8.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7085 7.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9175 7.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0003 6.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3382 3.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4125 3.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3205 5.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6555 6.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2063 5.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7920 4.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8268 4.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2808 5.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6952 6.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1491 7.1170 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 13 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 28 34 1 0 0 0 33 27 1 0 0 0 27 29 1 0 0 0 29 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 1 0 0 29 19 1 1 0 0 30 24 1 6 0 0 31 25 1 1 0 0 32 26 1 6 0 0 39 45 1 0 0 0 44 38 1 0 0 0 38 40 1 0 0 0 40 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 1 0 0 41 35 1 6 0 0 42 36 1 1 0 0 43 37 1 6 0 0 54 49 1 0 0 0 49 50 1 0 0 0 50 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 6 0 0 50 39 1 1 0 0 51 46 1 6 0 0 52 47 1 6 0 0 53 48 1 1 0 0 40 20 1 1 0 0 M CHG 1 10 1 M END > LMPK12010355 > > Petunidin 3-rutinoside-5-glucoside > C34H43O21 > 787.23 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > MPTHMSBOMBFQPY-UUFGEYTLSA-O > InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10-,19+,20+,21-,23+,24+,25+,26-,27-,28+,29+,30+,32+,33+,34+/m0/s1 > C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)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](O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1 > - > - > - > - > - > - > 100979963 > - > - > - > - > - > 33090; 519208 > - $$$$