LMPK12010221 LIPID_MAPS_STRUCTURE_DATABASE 65 71 0 0 0 999 V2000 9.2723 16.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7926 17.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2314 16.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7111 15.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 15.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 16.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 16.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 15.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 14.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 14.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 15.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 17.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 17.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3796 19.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3796 18.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2229 18.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0645 18.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0645 19.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2229 20.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9076 18.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7493 18.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7493 19.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9076 20.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5939 20.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4386 19.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2818 20.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2818 21.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4386 21.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5939 21.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5350 20.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5939 18.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4386 22.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1266 21.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2229 17.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0039 16.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4703 14.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5302 14.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3548 17.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0309 14.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3289 17.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0338 16.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7652 15.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7952 15.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0901 16.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1201 15.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6572 18.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4716 17.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6297 15.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9915 15.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9096 16.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7362 17.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6450 16.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7241 15.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8973 15.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3306 12.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3500 12.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0746 14.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4003 15.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8309 15.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0431 14.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6930 13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7000 13.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0625 14.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4126 15.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7749 16.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 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 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 8 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 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 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 22 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 24 29 1 0 0 0 0 14 30 1 0 0 0 0 21 31 1 0 0 0 0 28 32 1 0 0 0 0 27 33 1 0 0 0 0 16 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 31 1 1 0 0 41 35 1 6 0 0 42 36 1 1 0 0 43 37 1 6 0 0 54 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 50 35 1 1 0 0 51 46 1 6 0 0 52 47 1 1 0 0 53 48 1 6 0 0 59 65 1 0 0 0 64 58 1 0 0 0 58 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 1 0 0 60 39 1 1 0 0 61 55 1 6 0 0 62 56 1 1 0 0 63 57 1 6 0 0 59 1 1 0 0 0 0 M CHG 1 23 1 M END > LMPK12010221 > Cyanidin 3-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside) > 3,5,7,3',4'-Pentahydroxyflavylium 3-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside) > C42H47O23 > 919.25 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > MUQNMJSHMPEZCV-WRXURUDDSA-O > InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t24-,28-,29-,31+,32-,33-,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1 > C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](OC3C(C4C=C(O)C(O)=CC=4)=[O+]C4=CC(O)=CC(O)=C4C=3)O2)O1)(/C=C/C1C=CC(O)=C(OC)C=1)=O > - > - > - > - > - > - > 44256826 > - > - > - > - > - > 33090; 48119 > - $$$$