LMPK12010395 LIPID_MAPS_STRUCTURE_DATABASE 44 48 0 0 0 999 V2000 8.5576 12.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4543 12.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4543 13.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5576 14.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6608 13.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6608 12.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3511 12.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2478 12.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2478 13.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3511 14.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1021 14.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9596 13.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8169 14.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8169 15.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9596 15.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1021 15.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9596 16.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5244 15.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 14.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5576 11.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0870 12.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6935 17.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7388 13.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5420 14.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8631 11.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8484 9.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0604 8.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1842 10.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4615 8.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0811 11.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9691 10.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9603 9.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 9.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1785 9.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2845 9.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3295 12.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3149 12.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8302 10.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1154 9.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8539 10.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5870 11.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5819 11.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8394 10.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1063 9.6237 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 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 15 17 1 0 0 0 0 14 18 1 0 0 0 0 5 19 1 0 0 0 0 1 20 1 0 0 0 0 8 21 1 0 0 0 0 17 22 1 0 0 0 0 13 23 1 0 0 0 0 23 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 21 1 1 0 0 31 25 1 6 0 0 32 26 1 1 0 0 33 27 1 6 0 0 44 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 0 0 0 40 25 1 1 0 0 41 36 1 6 0 0 42 37 1 1 0 0 43 38 1 6 0 0 M CHG 1 10 1 M END > LMPK12010395 > Malvidin 3-O-beta-D-sambubioside > 3-[2-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranosyloxy]-5,7-dihydroxy-2-(3,5-dimethoxy-4-hydroxyphenyl)-1-benzopyrylium > C28H33O16 > 625.18 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > HJGHEPQTASNXPM-OPIYWAHHSA-O > InChI=1S/C28H32O16/c1-38-16-3-10(4-17(39-2)21(16)34)25-18(7-12-13(31)5-11(30)6-15(12)41-25)42-28-26(23(36)22(35)19(8-29)43-28)44-27-24(37)20(33)14(32)9-40-27/h3-7,14,19-20,22-24,26-29,32-33,35-37H,8-9H2,1-2H3,(H2-,30,31,34)/p+1/t14-,19-,20+,22-,23+,24-,26-,27+,28-/m1/s1 > C1(O)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC1=2 > - > - > - > - > - > - > 101006857 > - > - > - > - > - > 33090; 180765 > - $$$$