LMPK12010450 LIPID_MAPS_STRUCTURE_DATABASE 70 76 0 0 0 999 V2000 10.8027 14.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8027 13.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6919 13.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5811 13.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5811 14.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6919 15.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4702 13.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3594 13.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3594 14.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4702 15.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2483 15.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1545 14.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0606 15.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0606 16.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1545 16.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2483 16.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9139 15.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9667 16.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6919 12.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2554 13.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9054 13.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 14.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5146 13.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 14.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 14.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 13.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 14.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0159 9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5447 8.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9939 9.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5655 8.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4427 8.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9221 9.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8806 9.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3601 8.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8806 7.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9221 7.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3204 8.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 10.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5885 10.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1745 10.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2895 9.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9268 11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0654 12.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7519 12.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4932 11.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5480 10.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8669 11.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1255 12.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4442 13.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2286 12.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9096 11.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6308 9.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9684 11.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6088 12.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5891 12.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 11.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2897 10.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3095 10.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6701 9.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3820 14.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3643 14.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1889 12.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6343 11.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2175 12.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7942 13.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7879 13.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2000 12.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6232 11.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7005 10.0015 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 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 35 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 49 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 1 0 0 45 19 1 1 0 0 46 41 1 6 0 0 47 42 1 1 0 0 48 43 1 6 0 0 50 21 1 0 0 0 59 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 1 0 0 56 51 1 6 0 0 57 52 1 1 0 0 58 53 1 6 0 0 69 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 65 51 1 1 0 0 66 61 1 6 0 0 67 62 1 1 0 0 68 63 1 6 0 0 60 70 1 0 0 0 70 28 1 0 0 0 0 55 20 1 1 0 0 M CHG 1 10 1 M END > LMPK12010450 > > Pelargonidin 3-(6''-ferulylsambubioside)-5-(6'''-malonylglucoside) > C45H49O25 > 989.26 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > VVTNDZIJGOAFJM-BABNTAEOSA-O > InChI=1S/C45H48O25/c1-61-27-10-18(2-8-23(27)48)3-9-32(52)62-16-30-36(56)38(58)42(70-43-39(59)34(54)24(49)15-64-43)45(69-30)67-28-13-22-25(65-41(28)19-4-6-20(46)7-5-19)11-21(47)12-26(22)66-44-40(60)37(57)35(55)29(68-44)17-63-33(53)14-31(50)51/h2-13,24,29-30,34-40,42-45,49,54-60H,14-17H2,1H3,(H3-,46,47,48,50,51,52)/p+1/t24-,29-,30-,34+,35-,36-,37+,38+,39-,40-,42-,43+,44-,45-/m1/s1 > C1(O)=CC2[O+]=C(C3C=CC(O)=CC=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](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O2)=C1 > - > - > - > - > - > - > 44257048 > - > - > - > - > - > 33090; 3724 > - $$$$