LMPK12010034 LIPID_MAPS_STRUCTURE_DATABASE 48 52 0 0 0 999 V2000 7.4697 13.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 12.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3379 12.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 12.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 13.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3379 14.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0740 12.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9420 12.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9420 13.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0740 14.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8098 14.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6947 13.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5795 14.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5795 15.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6947 15.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8098 15.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 14.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4641 15.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3379 11.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5914 11.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8521 7.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8521 6.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 7.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 7.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 6.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 7.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4308 11.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7579 9.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2474 7.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9986 10.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7419 7.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7558 10.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6755 10.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 9.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0829 8.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 9.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4079 8.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7852 12.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6344 13.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1240 12.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1029 10.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6199 10.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3528 11.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5300 12.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4573 12.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2020 12.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0248 11.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7696 10.4329 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 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 31 37 1 0 0 0 36 30 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 1 0 0 32 20 1 1 0 0 33 27 1 6 0 0 34 28 1 1 0 0 35 29 1 6 0 0 42 48 1 0 0 0 47 41 1 0 0 0 41 43 1 0 0 0 43 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 1 0 0 43 27 1 1 0 0 44 38 1 6 0 0 45 39 1 1 0 0 46 40 1 6 0 0 31 21 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010034 > Pelargonidin 3-(6''-malonylsophoroside) > 3,5,7,4'-Tetrahydroxyflavylium 3-(6"-malonylsophoroside) > C30H33O18 > 681.17 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > XTJQZPLDJBNHHN-LSVVKEMMSA-O > InChI=1S/C30H32O18/c31-9-18-22(38)24(40)26(42)29(46-18)48-28-25(41)23(39)19(10-43-21(37)8-20(35)36)47-30(28)45-17-7-14-15(34)5-13(33)6-16(14)44-27(17)11-1-3-12(32)4-2-11/h1-7,18-19,22-26,28-31,38-42H,8-10H2,(H3-,32,33,34,35,36)/p+1/t18-,19-,22-,23-,24+,25+,26-,28-,29+,30-/m1/s1 > C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 102276932 > - > - > - > - > - > 33090; 74823 > - $$$$