LMPK12010246 LIPID_MAPS_STRUCTURE_DATABASE 56 61 0 0 0 999 V2000 10.5034 7.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5034 6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4061 5.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3090 6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3090 7.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4061 7.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2118 5.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1145 6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1145 7.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2118 7.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0170 7.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9372 7.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8572 7.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8572 8.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9372 9.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0170 8.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6009 7.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6418 9.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4061 4.8844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9408 5.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0832 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7121 -0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1847 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4311 -0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3244 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6247 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6691 -0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4130 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1126 1.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0681 1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4582 0.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9702 -0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9372 9.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6313 10.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6332 4.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6192 2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9154 1.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0804 4.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3917 1.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9351 4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7813 3.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7730 3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9211 2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0749 3.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2230 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1115 -2.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 -2.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -1.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -0.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 -1.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 -2.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -1.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 0.5317 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 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 2 0 0 0 0 21 23 1 0 0 0 0 23 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 29 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 28 31 1 0 0 0 0 27 32 1 0 0 0 0 15 33 1 0 0 0 0 33 34 1 0 0 0 0 39 45 1 0 0 0 44 38 1 0 0 0 38 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 44 45 1 1 0 0 40 20 1 1 0 0 41 35 1 6 0 0 42 36 1 1 0 0 43 37 1 6 0 0 39 21 1 0 0 0 0 50 56 1 0 0 0 55 49 1 0 0 0 49 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 1 0 0 51 32 1 1 0 0 52 46 1 6 0 0 53 47 1 1 0 0 54 48 1 6 0 0 M CHG 1 10 1 M END > LMPK12010246 > > Peonidin 3-[6-(3-glucosylcaffeyl)glucoside] > C37H39O19 > 787.21 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > JHIYKFHGLOTJLX-OTOOEMNYSA-O > InChI=1S/C37H38O19/c1-50-23-9-16(4-6-19(23)40)35-25(12-18-21(42)10-17(39)11-22(18)52-35)54-37-34(49)32(47)30(45)27(56-37)14-51-28(43)7-3-15-2-5-20(41)24(8-15)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1/t26-,27-,29-,30-,31+,32+,33-,34-,36-,37-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=4)=O)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 44256851 > - > - > - > - > - > 33090; 35883 > - $$$$