LMPK12010240 LIPID_MAPS_STRUCTURE_DATABASE 55 60 0 0 0 999 V2000 9.8205 12.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8205 11.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7526 11.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6845 11.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6845 12.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7526 13.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6166 11.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5485 11.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5485 12.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6166 13.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4802 13.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4300 12.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3800 13.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3800 14.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4300 14.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4802 14.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8889 13.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2299 14.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7526 9.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2276 11.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4300 15.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1002 15.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1986 6.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0672 10.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2321 8.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6836 7.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6586 9.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4352 10.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2929 9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3744 8.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6000 8.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7423 8.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9681 8.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2942 11.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1562 11.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7875 9.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3158 9.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5067 8.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9963 10.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6098 10.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5428 10.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8583 9.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2449 9.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5605 8.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9139 7.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2556 6.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 7.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0135 9.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 8.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9261 9.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0068 8.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1748 7.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2679 8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1872 9.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2801 9.6842 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 21 22 1 0 0 0 0 32 27 1 0 0 0 27 28 1 0 0 0 28 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 1 0 0 29 24 1 6 0 0 30 25 1 1 0 0 31 26 1 6 0 0 38 44 1 0 0 0 43 37 1 0 0 0 37 39 1 0 0 0 39 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 1 0 0 39 24 1 1 0 0 40 34 1 6 0 0 41 35 1 1 0 0 42 36 1 6 0 0 23 33 1 0 0 0 28 20 1 1 0 0 49 55 1 0 0 0 54 48 1 0 0 0 48 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 1 0 0 50 19 1 1 0 0 51 45 1 6 0 0 52 46 1 1 0 0 53 47 1 6 0 0 M CHG 1 10 1 M END > LMPK12010240 > > Peonidin 3-sophoroside-5-glucoside > C34H43O21 > 787.23 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > JRZVFIAPPQXNCE-HRTNZEMOSA-O > InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1 > - > - > 178036 > - > - > - > 14861214 > - > - > - > - > - > 33090; 35883 > - $$$$