LMPK12010405 LIPID_MAPS_STRUCTURE_DATABASE 67 73 0 0 0 999 V2000 10.1426 12.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9735 13.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9735 14.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1426 14.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 14.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 13.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8044 12.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6352 13.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6352 14.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8044 14.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5143 14.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3002 14.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0859 14.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0859 15.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3002 16.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5143 15.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7968 15.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5362 14.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1426 12.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5740 12.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3002 16.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0047 17.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8024 14.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2166 12.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3020 11.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4334 11.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3322 11.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2469 11.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1156 11.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2928 12.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0435 12.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0517 11.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3580 11.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6264 10.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9218 8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6656 7.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6224 8.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7622 8.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0187 9.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0616 8.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0755 7.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4289 7.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1487 8.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7317 8.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6025 14.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8368 7.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9752 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8270 6.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9646 6.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1065 6.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1167 7.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2721 8.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4174 7.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4073 6.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2517 6.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6635 8.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4525 9.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 9.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0493 10.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9644 11.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8380 11.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3676 10.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 10.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7326 9.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 8.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 8.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2159 10.5710 0.0000 O 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 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 14 17 1 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 20 25 1 0 0 0 0 24 30 1 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 38 37 1 1 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 35 1 0 0 0 0 34 39 1 0 0 0 0 38 41 1 0 0 0 0 37 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 23 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 50 1 0 0 0 0 53 56 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 57 1 0 0 0 0 19 60 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 57 65 1 0 0 0 0 58 66 1 0 0 0 0 59 67 1 0 0 0 0 60 59 1 1 0 0 0 58 59 1 1 0 0 0 57 58 1 1 0 0 0 M CHG 1 10 1 M END > LMPK12010405 > > Malvidin 3-O-[6-O-(4-O-Z-p-coumaroyl-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside > C44H51O23 > 947.28 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > DGGWHUCHBQNSNH-KBMFGZQSSA-O > InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/p+1/t17?,28?,29-,32-,33-,34+,35?,36?,37?,38?,39+,40+,42-,43-,44-/m1/s1 > C1(O[C@H]2C([C@H]([C@H](O)C(CO)O2)O)O)C=C(O)C=C2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@@H]3O[C@H](CO[C@@H]4OC(C)[C@H](OC(/C=C\C5C=CC(O)=CC=5)=O)C(O)[C@@H]4O)[C@@H](O)C(O)C3O)=CC=12 > - > - > - > - > - > - > 44257010 > - > - > - > - > - > 33090; 4102 > - $$$$