LMPK12010437 LIPID_MAPS_STRUCTURE_DATABASE 46 51 0 0 0 999 V2000 9.3346 9.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2660 10.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2660 11.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3346 11.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4035 11.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4035 10.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3346 12.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4035 13.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4722 12.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4722 11.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1973 11.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1973 12.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2660 13.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2340 13.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1473 13.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0606 13.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0606 14.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1473 15.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2340 14.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 13.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3346 8.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0795 11.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6010 14.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4205 8.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4205 7.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3346 6.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2491 7.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2491 8.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3346 6.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1473 15.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6637 13.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0287 6.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7978 16.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4680 13.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8431 7.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8149 12.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5364 11.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5198 9.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9333 9.8939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7213 8.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9389 10.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8065 11.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6688 10.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6604 9.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7928 9.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7844 8.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 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 1 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 3 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 7 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 9 20 1 0 0 0 0 1 21 1 0 0 0 0 11 22 1 0 0 0 0 18 30 1 0 0 0 0 17 23 1 0 0 0 0 16 31 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 21 1 0 0 0 0 26 29 1 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 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 41 22 1 1 0 0 42 36 1 6 0 0 43 37 1 1 0 0 44 38 1 6 0 0 M CHG 1 13 1 M END > LMPK12010437 > Malvidin 3-glucoside-4-vinylguaiacol > 3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavylium 3-glucoside-4-vinylguaiacol > C32H31O14 > 639.17 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > QARRSDFIUQJIHX-QPZIMESWSA-O > InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1 > C1(C2C=C(OC)C(O)=CC=2)OC2C=C(O)C=C3[O+]=C(C4C=C(OC)C(O)=C(OC)C=4)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(C=23)C=1 > - > HMDB0039966 > - > - > - > - > 44257037 > - > - > - > - > - > 33090; 29760 > - $$$$