LMPK12010151 LIPID_MAPS_STRUCTURE_DATABASE 54 59 0 0 0 999 V2000 7.6635 13.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 12.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5947 12.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5258 12.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5258 13.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5947 14.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4571 12.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 12.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 13.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4571 14.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3192 14.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2681 13.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2171 14.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2171 15.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2681 16.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3192 15.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7326 14.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1661 16.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5947 11.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3536 12.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 7.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 6.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 8.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2681 17.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 7.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 8.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 9.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 10.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 10.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 9.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 8.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 11.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 9.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3558 10.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3549 8.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3579 8.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8537 11.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0201 9.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8570 11.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3573 10.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8544 9.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8560 9.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3557 10.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3572 10.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0059 7.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 6.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 7.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 9.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1525 9.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 8.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 7.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 8.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4190 9.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 9.6179 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 15 24 1 0 0 0 0 23 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 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 38 44 1 0 0 0 43 37 1 0 0 0 37 39 1 0 0 0 39 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 1 0 0 40 34 1 6 0 0 41 35 1 1 0 0 42 36 1 6 0 0 53 48 1 0 0 0 48 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 6 0 0 49 38 1 1 0 0 50 45 1 6 0 0 51 46 1 6 0 0 52 47 1 1 0 0 39 20 1 1 0 0 47 21 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010151 > > Cyanidin 3-(4'''-caffeylrutinoside) > C36H37O18 > 757.20 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > INHAKCMQWJLNHH-URIUJBJOSA-O > InChI=1S/C36H36O18/c1-14-33(54-27(43)7-3-15-2-5-19(38)22(41)8-15)30(46)32(48)35(50-14)49-13-26-28(44)29(45)31(47)36(53-26)52-25-12-18-21(40)10-17(37)11-24(18)51-34(25)16-4-6-20(39)23(42)9-16/h2-12,14,26,28-33,35-36,44-48H,13H2,1H3,(H5-,37,38,39,40,41,42,43)/p+1/t14-,26+,28+,29-,30-,31+,32+,33-,35+,36+/m0/s1 > C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=C(O)C(O)=CC=5)=O)[C@H](C)O4)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 44256756 > - > - > - > - > - > 33090 > - $$$$