LMPK12010447 LIPID_MAPS_STRUCTURE_DATABASE 60 65 0 0 0 999 V2000 12.2201 13.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2201 12.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1343 11.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0486 12.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0486 13.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1343 13.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9626 11.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8768 12.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8768 13.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9626 13.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7906 13.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7223 13.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6541 13.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6541 15.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7223 15.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7906 15.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3063 13.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5854 15.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1343 10.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5374 11.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3282 6.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1748 6.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6586 5.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4626 5.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9378 6.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8883 6.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3636 5.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8883 5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9378 5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3125 5.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8424 5.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0724 10.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2562 10.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2245 11.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3627 4.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 10.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 10.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 11.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2952 8.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6417 7.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8327 8.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4003 10.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9608 9.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3103 10.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3907 9.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5611 8.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6567 9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5764 10.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6718 10.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5177 11.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7978 10.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0967 8.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8274 9.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8845 7.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1770 10.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1672 11.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8078 10.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4571 9.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4671 9.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1165 8.2206 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 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 21 31 2 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 32 34 2 0 0 0 0 28 35 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 43 49 1 0 0 0 48 42 1 0 0 0 42 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 1 0 0 44 19 1 1 0 0 45 39 1 6 0 0 46 40 1 1 0 0 47 41 1 6 0 0 54 60 1 0 0 0 59 53 1 0 0 0 53 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 55 20 1 1 0 0 56 50 1 6 0 0 57 51 1 1 0 0 58 52 1 6 0 0 54 21 1 0 0 0 0 43 32 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010447 > Monodemalonylsalvianin > pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside) > C39H39O21 > 843.20 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > 3,5,7,4'-Tetrahydroxyflavylium 3- (6''-p-caffeylglucoside)-5-(6'''-malonylglucoside) > HWGACSBPJIKSNP-KMKFZPLVSA-O > InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 > C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=C(O)C(O)=CC=4)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 > C12641 > - > 31121 > - > - > - > 5282162 > - > - > - > - > - > 33090; 180675 > - $$$$