LMPK12010366 LIPID_MAPS_STRUCTURE_DATABASE 48 52 0 0 0 999 V2000 9.7138 11.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 10.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6475 10.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5813 10.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5813 11.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6475 12.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5153 10.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4490 10.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4490 11.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5153 12.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4640 12.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3980 11.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3317 12.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3317 13.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3980 13.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4640 13.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1684 13.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9557 12.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6475 9.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2988 10.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3980 14.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2359 11.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1928 12.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0391 11.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7655 10.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7489 8.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1550 8.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9481 6.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1607 9.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0308 10.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8954 9.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8870 8.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0169 8.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0085 7.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4590 7.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6388 6.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0126 7.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9215 9.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7401 8.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6458 7.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 7.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0142 8.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 9.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 10.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3020 10.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 10.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2198 11.7958 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 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 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 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 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 20 1 1 0 0 30 24 1 6 0 0 31 25 1 1 0 0 32 26 1 6 0 0 43 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 0 0 0 42 43 1 0 0 0 43 44 1 1 0 0 39 19 1 1 0 0 40 35 1 6 0 0 41 36 1 1 0 0 42 37 1 6 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 46 48 2 0 0 0 M CHG 1 10 1 M END > LMPK12010366 > > Petunidin 3-glucoside-5-(6''-acetylglucoside) > C30H35O18 > 683.18 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > BPHSJTQXYOIEMV-PWZIMACXSA-O > InChI=1S/C30H34O18/c1-10(32)43-9-20-23(37)25(39)27(41)29(48-20)45-16-6-12(33)5-15-13(16)7-18(46-30-26(40)24(38)22(36)19(8-31)47-30)28(44-15)11-3-14(34)21(35)17(4-11)42-2/h3-7,19-20,22-27,29-31,36-41H,8-9H2,1-2H3,(H2-,33,34,35)/p+1/t19-,20-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[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](COC(=O)C)O2)=C1 > - > - > - > - > - > - > 101940278 > - > - > - > - > - > 33090; 4030 > - $$$$